CIDs
int64 1
147M
| ChEBI descriptions
stringlengths 88
1.46k
| Mol2Vec Embedding
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70,697,923 | Pyripyropene J is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a member of pyridines, a sesquiterpenoid and an acetate ester. | 3.0336764 7.563905 -0.5881026 -6.1073065 -4.844605 -10.895871 -8.832511 3.714262 2.65811 7.8065414 11.775184 -8.844895 -0.53934354 11.574828 5.243474 -4.0444994 14.003396 -0.32197124 -18.358713 5.479975 -4.688155 -14.128907 -5.1015844 -3.603739 -7.75428 -0.45421034 -1.0520614 18.168457 -2.85476 -10.74509 2.1700175 -3.2691946 -0.18824941 9.06683 11.4648285 2.6715322 0.3132118 8.953276 0.83451647 -1.5492805 -6.819207 7.248011 8.829789 -10.181912 -4.081157 -4.970236 4.6901407 -0.57881737 0.81442344 10.575567 12.149275 -5.5379887 8.910809 4.7257733 4.0651855 6.184204 -6.2761717 0.6849966 -6.335385 -1.591788 4.918915 -9.582798 -2.910112 15.688483 -4.912677 1.243758 5.3755302 2.5428195 5.480635 -0.32602072 -5.3890862 1.8356141 -11.320201 1.5771233 0.019216254 -2.6691864 -12.461941 17.238876 6.924914 10.485097 -4.330651 -2.7729378 0.5807452 8.317625 1.5077347 -5.298573 4.7866206 -3.6277769 18.955647 -6.5908775 1.2077749 -3.5969818 -2.8753145 2.5036123 -2.078876 2.923374 5.253566 4.510296 -3.6369565 -5.892654 1.6564305 -11.931915 -10.694256 -2.511403 4.0605226 6.4041944 -2.7202141 -13.86129 -2.612831 11.199791 -9.084016 1.0146922 -2.5464318 -3.2730155 12.188502 -5.743283 1.0535278 3.14791 9.523285 12.2484 6.8166347 0.9581261 -6.075562 -4.2835894 12.843514 -20.330711 17.005198 9.639583 -1.890122 10.888276 6.926753 3.0837998 -15.017998 10.297338 18.762077 9.426239 2.1939082 0.4470538 14.502976 15.25729 -5.351119 -0.3188586 -3.850325 5.243258 13.4957075 -16.767801 -6.581353 7.7145567 -11.580509 -1.0595199 3.4774535 -1.0228826 -17.52351 2.785695 1.2101438 0.0950979 10.173944 7.007977 13.482684 -11.760141 -12.839877 3.2953808 -6.505852 -8.760826 -1.9582615 -3.2698345 23.22172 10.616754 -15.598364 -2.3377566 6.1191587 12.046902 5.841216 3.9767108 -3.7388635 -5.2485223 6.571981 9.471939 -5.8181725 -0.18114209 -0.02470608 1.7822268 -14.433465 -1.0368807 5.506478 -0.5651735 -11.054516 5.751578 1.5317554 2.1660929 12.115482 6.5436454 2.389459 -2.2604663 3.3332222 -4.347548 10.955526 0.51007694 -0.024002478 4.02951 -0.28467855 -5.38177 3.3018498 12.354885 0.3456592 4.2445707 6.9392347 1.7826483 7.896121 9.981418 -1.8151731 1.5854099 -0.70064586 -7.653505 3.786542 5.0334644 -2.890619 -0.19336598 2.9095228 1.6204199 4.199516 -8.043287 -12.111575 1.4269484 -8.028532 -4.198997 0.48147565 1.6352884 3.7042947 1.9607164 5.998247 9.032973 3.8048713 -5.7054005 -0.9790995 5.3030796 6.701716 -0.3757055 -7.4959474 -8.491698 -2.8019164 -1.7580944 -9.118614 2.033059 -1.1494243 -5.2116385 4.123541 3.0754404 -9.1687565 -5.0269713 4.6838117 4.8421474 -0.894747 -2.1061428 -1.1120288 6.167162 6.330615 -8.193367 1.0696293 -4.569401 -4.5824513 -2.9663997 -5.8249946 1.0475804 -5.4093165 -3.2750692 -2.3968163 -0.17151919 6.4613395 0.44243687 2.9117799 -6.4153595 1.9328983 15.386723 15.267212 0.38208348 -0.5445373 1.2807455 0.35285136 -2.6332376 -13.981986 -6.7860694 -3.896902 8.204285 5.0475917 -5.5852923 -2.8493142 -5.7437916 11.143083 4.6190066 9.935871 -0.4262299 18.393806 -0.4980805 0.266586 -17.194862 3.4726243 -3.9523041 3.8721266 9.841798 |
49,791,970 | L-erythrulose 1-phosphate(2-) is dianion of L-erythrulose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a L-erythrulose 1-phosphate. It is an enantiomer of a D-erythrulose 1-phosphate(2-). | 2.2250447 5.0723634 2.2051756 -2.2275908 -0.9629185 -6.0898776 -0.5272678 3.0576465 0.3532116 2.8289251 4.250729 -3.382221 -1.1101507 -0.08640248 -0.76393455 -1.8439846 0.47101325 -0.12874658 -6.302107 2.908914 -4.8216605 -5.278149 -3.7679822 -2.929142 -3.866414 1.3649324 1.0389748 2.8777757 -2.609153 -3.032999 -1.3972646 -2.2259767 -0.37735742 1.9863347 3.7607443 3.455305 -0.25924963 4.0064774 -1.7328322 2.4741905 -3.2164576 -0.19753927 -0.49598718 -2.1488614 -2.7583525 2.1091695 1.8373934 0.04070832 -2.3350224 1.1065885 5.0162606 -0.14152373 2.704698 1.9352612 3.7219784 -1.0006095 0.5694248 -0.33020788 -2.7865713 -2.014091 0.5959333 -2.973195 2.20574 3.0468206 0.12802798 1.1754977 2.4764519 0.15895602 1.4121499 0.03666837 0.6312338 3.1760113 -3.0439668 0.49688658 -1.1807456 -0.56925684 -3.8175054 1.380667 0.8336084 1.5231392 -1.9532528 -3.3884964 -1.1043661 -0.4830895 0.3305661 -1.3929887 3.9188874 3.4881861 5.0176735 0.118180595 -0.58059144 -0.38042462 0.6849681 0.2229638 -1.4290082 2.8591056 3.7006783 -0.45325086 0.35898858 0.5790622 3.6092055 1.6525551 -3.2347631 -3.0450609 -2.5709183 -2.239959 -1.8687459 0.2387912 2.104779 3.019045 -3.1861017 -2.5438075 -1.6942644 0.48259205 4.028632 0.21346068 -1.269364 -0.5155128 1.9619505 2.0037527 4.16629 0.46688175 -7.116476 -0.18108563 1.0962011 -3.8678253 4.7889104 5.2364197 0.29301617 2.6247933 3.3210225 1.197732 -3.7132783 3.441774 5.028309 0.7533836 2.8923538 0.04874336 6.9517016 1.0759863 -1.0134871 -0.062110066 -0.8901356 3.2081804 5.7815647 -6.268534 -0.12389263 5.275617 -1.8019326 1.5301931 2.3638787 1.325547 -4.5664835 -1.694811 1.0296496 1.9738723 4.626445 4.605202 4.4204636 -0.4176129 -3.8211403 1.762562 -3.1015677 -2.45142 1.27049 -2.2388306 5.347405 0.5473884 -4.514013 1.6497655 1.8568782 4.6035976 2.3524423 -1.4921576 -1.7736152 -1.4322804 6.465283 4.509345 0.9079144 -3.750106 -0.5154526 0.4409791 -3.6227448 -0.046435773 1.3045125 -0.15736559 0.93038076 0.24929541 1.8332082 1.5165219 2.2054985 5.446644 0.92601436 -0.704225 -1.8244812 0.6775757 2.5588832 0.86937565 -2.6822941 -1.1045709 -4.0180707 -1.189858 3.2389338 3.5533159 2.385953 0.7790876 -0.37495402 1.9651035 2.8568854 3.9270728 0.8210082 -1.080645 -0.6798003 -0.5725235 -1.023739 0.32826427 -1.981864 0.74480677 5.1539483 -0.20023495 -1.9492134 0.5050225 -1.4328071 2.9936643 -3.9702713 -2.1026235 -0.6938415 1.2634027 -2.0346172 0.61702025 0.49935514 2.865936 -1.2714485 -0.36529988 0.9549208 -1.3465205 3.3222995 -1.8667612 -1.9167671 -1.3588276 1.009437 0.32848048 0.5730398 -1.6357263 4.783831 -0.26069152 -1.2412707 0.70643014 0.66928214 0.7091398 2.4938796 0.5408765 0.010182574 -0.024670541 0.07112974 -0.881642 0.51736474 -3.4503205 -0.26707786 0.41950405 0.8727139 -2.2113159 1.2863512 -1.2302171 2.1995127 -0.62042737 0.6191881 -0.5463704 2.0144444 -3.3194733 0.41957784 1.9604471 1.4354888 -1.8803749 5.8240647 4.3066993 -0.26411062 -5.26203 0.26140156 1.3397256 0.9850253 -1.7212632 -2.792059 -0.26070613 3.692787 -2.6492698 0.51620805 -0.69031805 2.2790675 0.49671572 4.20078 -0.050032392 3.171742 -2.8378952 0.8248351 -3.0128977 -2.1851022 1.7208884 3.3097055 2.979378 |
72,022 | Perindoprilat is a dipeptide obtained by formal condensation of one of the carboxy groups of N-[(1S)-1-carboxyethyl]-L-norvaline with the amino group of (2S,3aS,7aS)-octahydroindole-2-carboxylic acid. The major active metabolite of perindopril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an organic heterobicyclic compound, a dipeptide, a dicarboxylic acid and a L-alanine derivative. | 4.9187903 5.2050934 -1.3612999 -5.2908425 -3.2486062 -7.447646 -3.748682 2.3169515 -3.6685247 2.9097128 4.4936657 -7.2770085 -0.35700312 0.6240485 -2.4308436 -0.54655993 3.9038565 0.14821218 -4.8014145 5.505945 -6.322068 -2.406594 -5.513979 -5.950593 -4.5973387 0.92052954 2.8173578 8.23263 -3.3902183 -4.792261 1.3990325 -0.26347965 -0.34891465 7.441915 7.039489 1.400259 0.2927054 3.062713 -0.14511639 5.125086 -5.5974274 0.8129339 4.1050024 0.86160994 -5.8475876 -0.7280994 1.9049412 -0.44149494 -1.8460833 4.296967 5.3272567 0.17144978 0.20943592 1.6995178 3.0963798 1.896093 2.0929263 2.3697877 -2.4301314 -1.3684078 1.8064927 -6.1716146 2.8473945 9.554211 -4.4074335 2.581368 2.0974257 2.6323738 2.6305075 -0.5566934 -0.6532362 5.160574 -5.6599584 -0.6467498 -1.0395343 -3.0365007 -4.6341352 5.22211 1.9115635 6.1179037 -7.4233017 -3.3575857 -1.4574019 8.934133 3.9597948 -8.185654 0.84576213 0.59729975 9.947428 -3.0307732 0.6410146 -0.77454925 -2.8340864 5.231621 -2.771278 4.7631125 -2.0713408 -1.6749641 -2.8231285 -0.18256152 1.5695214 -2.9406383 -6.943349 -1.9404739 2.257516 0.4890787 -6.5494456 -2.9585419 -5.419147 7.187128 -3.4615233 -2.8498774 -0.3575921 1.4168384 4.1165214 -5.744027 1.0603149 5.6276603 5.4584265 5.7255096 1.3739552 1.812655 -3.7243466 -1.2174884 3.976816 -7.553918 11.253616 7.076506 -1.9346327 3.4380393 6.985135 2.6222172 -9.976517 7.3515887 8.313237 -0.432792 1.8763107 2.1283374 9.371332 2.7782485 -1.9035357 -1.6049161 1.5641061 4.639928 5.901002 -6.8358173 -4.578385 7.8602552 -3.215137 2.9471045 -0.2216658 0.0034762174 -4.2479873 1.3262038 1.0393022 -1.0352675 6.360371 3.6865044 6.245383 -2.5826318 -10.491923 -0.87907165 -6.703924 -4.9456186 -4.097854 -7.633071 12.551104 5.478466 -4.7068353 -1.4786314 -3.2027965 3.1568751 3.1457467 2.0728953 -2.21194 -1.8895991 5.311509 9.749627 -8.070661 -5.8061523 4.341178 -0.1248357 -5.756863 3.856836 5.860074 0.9299167 -0.5539192 -0.7492372 1.2347337 5.3220367 7.8910847 5.9390683 3.8635373 -4.081101 -2.3260899 1.4962019 3.2121866 1.296222 1.8474625 1.729628 0.7660711 -0.7917926 2.5935485 6.4242268 1.1236466 1.7216065 4.6367974 2.1511226 1.7030095 7.0695634 2.2939088 -2.4938116 -1.2965735 -0.82160866 3.8910532 3.43696 -3.5876436 -5.3320026 0.9967735 0.016674519 2.1940806 -1.025477 -4.416935 0.27136084 -6.3681235 -2.219914 -5.1061788 1.6139565 -5.0858393 4.9955883 -0.22785379 -0.51518846 -3.1648026 -0.13627155 3.282026 4.1173778 3.9516675 1.5505946 -2.1372535 -1.2606434 -1.3216783 -2.4562516 -3.1682613 1.0767671 -1.9808517 -3.3113067 0.8429048 0.7236957 -6.114856 -1.1201526 7.7616405 3.1506717 0.5980733 2.4007604 -1.284008 3.3186803 5.5034485 -5.263385 0.5538533 -0.5617382 -1.881053 -1.1340787 -3.0370097 -0.9063607 -2.0434163 -0.7372315 1.9396074 -0.83349115 7.0238185 0.34812078 -1.3441395 -1.8055917 1.2786969 4.0135555 7.6628246 -2.5638537 -2.371173 -3.4058225 -4.561158 -3.8813431 -6.5005937 -2.0340695 -0.39855015 1.0362704 3.161573 -4.061235 -2.3192086 -2.8100855 4.1058593 0.17500368 7.04674 -2.9767513 8.325203 -3.6977553 -2.922679 -9.72745 -0.81691915 -2.6824913 3.080869 4.6070604 |
5,897 | 2-acetamidofluorene is the parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It is a carcinogenic and mutagenic derivative of fluorene. It has a role as an antimitotic, a carcinogenic agent, a mutagen and an epitope. It derives from a hydride of a fluorene. | -1.2132988 4.4751577 -2.109204 -2.8045614 -0.20546907 -5.331862 -4.712705 2.1240184 -2.7014933 1.3260449 3.3453054 -3.3343315 1.5502462 3.7380857 2.9560153 -1.546335 2.276532 1.0550252 -4.4253783 2.7176354 -3.9983242 -1.537471 -0.97515315 -4.913752 1.6304865 -0.05725576 -0.43108436 5.6105523 -1.8148263 -4.292102 -0.67540616 -0.51303476 2.5263343 1.8812517 -0.7215274 4.1107326 1.5722181 2.0701013 0.4994924 0.58267426 -1.4975203 1.9444923 2.3419192 -4.4629183 -0.2754513 -2.885893 5.428375 -3.092055 -0.8819451 2.7343273 4.8232226 -0.458587 2.8198433 3.0102005 -0.93726635 -0.38115126 -2.1782897 -2.474897 -2.712051 0.11851667 7.367134e-05 0.8823035 -0.8743627 0.54640985 -1.7091002 2.7960267 -0.055210598 0.24690482 -2.2813911 2.7967796 1.5643271 2.6710901 -2.1483774 -0.3655843 -1.1882302 -1.4885705 -4.6489873 3.7429726 6.3040566 6.1251855 0.52721727 -2.729601 -0.16216983 1.6531594 -0.24240154 -2.1055522 1.1255151 -3.098035 6.489662 -2.3541954 -1.0416305 -4.395394 -2.2169824 1.6801107 0.91392964 1.4306346 0.044228464 -0.74568117 -5.1867943 0.09979612 -1.90156 -4.1905923 -4.4459496 -1.6554747 2.6078563 0.37465036 -1.9115206 -4.437146 1.23346 2.3880112 -3.0989883 -3.0328887 -2.5224135 -1.5279052 5.1442122 -3.727731 3.1443946 1.951366 1.323659 5.2060485 1.2253675 -0.6767225 -2.4532387 -0.6729709 7.986751 -5.1376967 5.005536 5.318313 -0.7169799 2.009055 4.1561546 1.4215398 -7.2134485 1.505385 5.692059 2.821032 -2.8728817 -3.7931445 2.428952 5.0971656 -2.4503834 -1.1407422 0.12753311 3.4804933 6.0643673 -6.364568 -2.681073 0.5915846 -5.1752257 1.3792202 6.4721556 -4.93978 -9.12204 2.2150989 -0.68796957 -1.6891187 2.9541237 -0.75756204 0.8413006 -5.666149 -1.4690292 -0.6873483 -4.4534 -2.631112 3.7806423 -2.4818788 6.3383837 3.1307747 -2.7377326 -2.5896091 -1.0566837 -0.985603 4.3386374 -0.7633864 2.7023964 -3.2020693 3.4916723 2.2909908 -4.966085 0.50059485 6.1355295 -0.40176848 -4.58943 -0.34719032 2.7409 0.5708574 -6.004995 2.6690075 -2.0859036 0.6893356 5.3637457 -2.023312 0.57745713 -1.5626614 -4.637167 -2.3366973 3.2391841 -0.05850281 0.116060376 -0.82265645 1.8551476 -7.729025 1.8250763 1.6560664 0.37302268 1.8675312 0.8478826 -2.1465888 4.0279465 1.6144626 -1.2148243 6.650502 1.4666508 1.240864 4.5474424 1.4055127 -1.8181547 1.4944835 -0.52621275 -1.5107152 3.1814373 -5.1952777 -5.6969814 -2.0863397 -4.999098 0.48714706 5.4972444 -2.1277847 0.8652884 -2.2566683 1.2616248 6.9285126 2.0416293 -3.0274289 -1.137328 1.1031448 -2.1015177 0.7643349 0.35771695 -1.3586401 0.508144 -4.8942537 -4.0004926 -0.18119562 -1.2212903 -3.140834 3.883696 0.10080072 -3.7845607 1.3388753 2.2114134 5.8599863 4.5273995 -0.84066045 -3.3094628 -1.007121 4.257837 -2.7723718 0.9811691 -5.50573 -0.9557931 -2.5598037 -4.1430817 2.9647162 -6.8629055 -1.0881448 -1.1443872 1.5252869 1.5975046 2.1763282 0.86882526 -0.87916064 1.3927675 8.483438 7.4413075 -4.255226 2.1929824 4.1629415 0.0059360564 -0.35120684 -7.98333 -5.8434286 -3.275638 5.3420115 3.3204794 -3.7528744 2.6495047 -0.5251336 5.001007 -0.38562876 2.212758 0.2700592 5.760796 -2.480787 1.0725012 -4.960966 1.245214 -0.0798384 1.8578845 4.0503774 |
53,262,369 | Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a branched amino tetrasaccharide consisting of N-acetyl-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. It has a role as an antigen. It is an amino tetrasaccharide and a glucosamine oligosaccharide. | -5.148931 10.646106 5.0614986 -0.8759459 0.58649266 -30.783728 3.9124966 -2.0532935 18.946787 6.5703273 -1.4822373 -7.2987046 -16.429329 12.607983 8.599682 -2.8583963 9.423067 -13.9168415 -38.432224 17.33001 -9.636463 -24.736498 -16.755686 -6.560435 -14.330371 4.038957 2.766392 9.667982 3.3317904 -9.581536 4.1881967 -2.5949605 4.065436 13.732306 27.690556 -0.5537022 -8.16071 15.65564 2.5756917 -0.026411407 -17.422083 6.192169 -3.5395958 0.94341695 -4.2797136 -1.0265238 -1.8520501 10.230939 -0.6628837 33.270573 10.806303 -5.032931 16.079542 0.59763134 24.725174 1.4246038 -6.9895706 15.951356 -6.0243993 -2.1635616 6.6817474 -11.136907 1.4048188 8.885069 -9.723407 -0.100584745 6.887965 7.6732173 -1.3038099 -12.660068 0.68136567 6.685479 -17.41883 7.271008 0.40631253 -10.975666 -27.285013 17.582567 -0.6166957 4.6011586 -16.181387 -10.556251 -8.136138 5.1075554 8.654422 -3.920686 13.600815 2.5748272 11.790132 -5.4968157 -2.922265 -0.5040568 -1.0723182 4.955643 -3.2943935 -6.9911885 12.748107 5.09831 1.9068565 -6.5515194 15.448128 -2.9124303 -20.812843 -0.33980674 16.073229 7.1566257 -2.2640986 1.622592 1.6460983 7.4078956 -12.33043 10.117762 6.388549 -3.0834491 22.641832 -15.495495 -5.6021757 8.558202 16.113514 11.789488 14.154086 5.487185 -16.619837 -6.0909615 9.9273815 -30.922144 26.089588 11.850926 -20.855412 12.366544 -0.6494358 6.066412 -20.04497 26.118835 33.217564 7.1680493 7.7655325 -5.887833 23.360926 22.062513 -12.880524 -0.5999288 5.096651 5.8017025 32.788094 -9.979272 -12.419377 24.686714 -20.417944 2.883965 13.337166 6.6396003 -14.796183 6.7194614 -0.5296985 7.812668 28.711823 14.24061 29.95713 -8.054632 -28.178566 2.8478158 -12.756109 -0.22824913 8.557966 -3.5185127 43.24193 12.650961 -17.419655 -0.9977189 13.27653 18.776373 11.363095 -2.162286 -5.238799 0.9232143 18.144104 19.193218 -4.7406926 -2.7849562 -17.623096 3.223347 -15.682982 -0.05241237 0.72890264 -6.950171 3.8402123 -11.906351 5.353383 -1.5808127 9.895721 8.546515 4.369152 10.605336 2.5515022 10.097122 2.6858847 1.2880663 3.583968 3.5259426 2.1142113 -1.8586566 8.720003 21.502922 8.016874 -0.75611186 -4.104646 1.5526398 -0.4427145 12.017603 3.3308227 -4.347868 -12.0719385 -6.28873 -8.596638 13.052921 -1.9291621 1.0471808 6.0878763 -9.44348 -3.529268 -2.2865012 -0.19720513 14.448824 -6.25458 -15.408106 -15.122708 4.4709177 7.714918 6.854575 0.44025797 4.032899 4.667704 2.6934617 -4.5451045 1.7719703 16.368689 -1.4912267 -21.586567 -10.088682 -5.908171 -2.0183055 -2.0906181 -3.1994083 13.349306 4.3051705 3.2991474 -10.995334 -3.7405634 -5.335655 5.746867 5.1439695 -10.664598 10.66418 10.384095 13.503988 0.3993132 -22.375362 -9.543629 7.5441546 -12.534691 -8.239067 2.9567535 -1.8885535 2.809697 -5.224011 10.814751 8.141014 15.823645 -2.4247417 1.770063 -0.8781706 1.6188205 1.2262136 23.057457 20.655176 -2.81782 -10.081778 10.923459 10.263231 -0.27493912 -5.013766 4.0572295 1.6838653 14.534084 -13.612582 -9.906327 -7.23259 19.323427 5.7061214 6.290474 -9.806031 26.807606 -3.3607137 5.4523473 -23.192673 -3.8794894 -6.681328 11.920828 5.38072 |
86,666,680 | Cyclosporin A metabolite M1A is a cyclosporin A derivative that is cyclosporin A in which the allylic methyl group of residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been oxidised to the corresponding carboxylic acid. It has a role as a drug metabolite. It is a cyclosporin A derivative and an alpha,beta-unsaturated monocarboxylic acid. It derives from a cyclosporin A metabolite M17. | -17.096453 4.672271 -21.210714 5.298873 -21.275244 -21.284222 -4.805189 -4.473007 0.8465554 5.2923717 2.1273503 -37.060165 -5.7197566 27.67556 -10.49332 -3.469182 9.770532 2.4525409 -31.527975 11.235913 -21.942905 -9.00684 -14.467761 -13.899275 -13.923207 -1.0751086 1.3821944 34.069515 -14.806651 -20.244276 5.0712237 -20.389307 -2.997683 23.554539 28.698818 7.956779 -6.148267 -9.740486 -22.3762 6.0141926 7.773223 3.3968828 -8.204787 -10.848428 -26.119991 -15.091985 10.421071 10.293248 17.941015 13.776293 15.777431 -7.0685263 9.08433 11.516512 -7.5723634 -4.908926 2.7175572 -2.7414708 -10.512016 -13.042847 -2.5720165 -10.411364 3.183978 28.195604 -10.497876 -4.44269 24.915506 24.759888 2.2511504 0.645096 -5.3953 11.914531 -23.057468 -12.934257 5.8989944 -16.240412 -22.308685 30.712225 22.013096 28.760496 -0.08063247 -4.3938994 -3.0278287 31.93478 3.5538306 -6.9180098 13.534805 -5.5787816 39.47024 -28.141184 -9.38922 -6.101326 6.980746 2.2544441 -17.983213 31.791092 -0.6694949 13.906821 -3.250222 3.5494318 -3.6278524 -14.203416 -24.603443 6.2628756 15.533729 2.2332842 1.1079421 -5.049112 -15.698505 28.88689 -8.896688 -21.204325 -32.285267 -15.492351 23.223118 -4.5218983 5.0797205 13.837467 18.605053 22.113052 1.0070095 -0.34325075 -14.902754 7.036693 17.572918 -29.334019 43.545963 22.92846 -1.5673733 22.38098 29.77489 -16.815191 -31.166403 16.14112 30.982224 -2.4824133 15.77725 16.047735 22.9123 21.612728 -10.76185 -9.749153 -10.311637 13.786967 30.138603 -11.438557 -12.603554 22.694338 -15.266409 -10.2507925 2.4187396 -13.722347 -56.69812 11.661367 0.6111936 -18.920053 18.052637 14.263601 19.793507 -18.992844 -16.075607 11.269808 -38.782738 -14.352988 1.9429848 -15.353287 36.82881 25.348597 -15.864717 -18.996267 -4.8532004 31.551537 19.678982 1.4718486 -11.103916 -21.28781 15.492958 39.309177 -21.060751 -2.7538111 3.5661128 2.1840348 -11.575464 -13.141266 20.429947 -18.780664 -6.095774 28.329748 11.81261 13.466588 18.364292 16.816332 9.968492 -9.027925 2.273226 7.936866 7.057878 5.3975973 4.8341703 13.070748 7.065557 -15.477543 7.68832 16.56074 4.6020417 11.768788 14.297036 -23.564207 2.5843966 -2.2605536 18.080692 -6.451631 5.77219 7.0377226 4.37676 14.2139635 8.677788 -0.656856 -13.657375 -2.3207965 9.687605 -31.8451 -11.448699 -2.7517529 -37.067528 -8.20865 -4.9081764 -9.6010895 -16.613016 3.5422003 11.057108 12.369377 2.2706842 -3.3737545 11.26453 -8.365005 13.781334 -2.7208257 -3.6784976 -8.698695 -9.74778 -12.7268715 -3.7810225 0.15114881 4.7882543 -4.7079344 1.610456 -0.5094283 -11.258486 -4.7440195 33.274296 18.513363 -5.7004733 7.578354 -14.362443 6.0929365 13.393167 -11.151326 -2.3973882 -0.6346564 -0.9820555 -10.889765 -30.49744 -3.0345109 -13.606839 8.951809 6.5886707 4.9571733 15.442618 9.784213 9.776895 -34.050037 -13.520899 19.618984 20.39995 -7.5171976 7.8265305 9.473376 -12.152039 -25.00859 -43.347927 5.389446 -19.721397 20.570421 22.03576 -8.23755 -13.973515 6.3865976 25.25143 7.880375 6.024168 -9.056415 39.982376 -25.75849 -7.0985374 -28.833057 0.0047811717 -1.3413094 -5.698816 11.2081785 |
20,848,976 | 7-oxolithocholate is a bile acid anion that is the conjugate base of 7-oxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-oxolithocholic acid. | 7.134305 6.1172776 -1.8313437 -3.4857316 -4.8720536 -6.963313 -4.340684 1.0513363 1.2641771 9.288865 6.4910836 -7.2725773 -1.9189246 8.953388 -0.14348167 -0.4086952 9.886445 -2.5549307 -9.476393 6.1483665 -8.787015 -9.281668 -9.067253 -2.6035824 -9.2613945 3.4584365 2.9021733 16.230877 -1.2591623 -7.380577 0.1750218 0.6728699 -1.4359119 7.8299656 11.859224 -0.08599835 -1.8485878 5.4817586 -6.0425467 2.910782 -6.148468 0.4750842 10.929987 -0.24771334 -3.8747723 -2.1194017 3.2322125 -1.4739226 -2.388754 5.5035367 6.358946 -3.754265 6.3224134 -0.24276896 3.1673317 6.1608315 1.4659209 5.007287 -1.6698421 -0.602915 5.912332 -7.497394 -2.8744373 11.004747 -3.9761858 -2.6371126 3.5513368 5.2583613 3.4929452 -5.138957 -4.5886655 3.9753637 -6.394743 -0.9549798 3.2988868 -5.9957924 -3.7425964 8.90308 3.7139454 4.2217093 -4.181925 -3.2548954 -1.6225814 7.845253 2.7079542 -7.2719913 4.4269238 -3.2463386 11.761926 -6.008456 4.1734095 -0.3760503 -3.716035 2.5487359 -4.394417 5.431434 -1.49161 1.0635226 -4.05004 -2.57476 1.5242897 -8.393149 -9.390515 -0.042550184 5.4589443 4.6669207 -8.560161 -7.325047 -5.991743 8.971812 -9.516673 2.0660555 4.3831367 -0.26070923 7.2880974 -6.2561316 0.06276229 -0.5796894 6.6709394 8.231245 5.4538507 2.6329894 -5.092828 -2.96409 6.4088845 -11.040592 10.806289 5.430557 -5.345234 7.132804 5.555713 1.2964268 -9.726423 1.8874693 8.393846 1.7136194 6.87653 3.9678848 9.645619 7.199704 -5.772506 0.828469 0.966025 6.691305 1.8304812 -4.496749 -6.352212 6.54973 -4.871809 0.476019 -2.82491 -1.536503 -8.106153 1.765718 4.3176084 -3.2798254 7.525271 4.3204794 7.225017 -3.4445264 -9.836923 2.7574737 -7.0629697 -5.390299 -10.872956 -4.902475 9.620408 3.0625756 -6.2014003 -2.396397 -2.2261853 4.7181697 1.5121567 1.8710508 -3.0037122 -3.6031022 1.2102398 10.179635 -2.3829792 0.6568595 -1.0673243 5.6449337 -7.320938 1.1550843 5.62607 0.0054860488 -1.4252017 -0.65038425 3.91503 5.102268 8.226202 9.150676 4.656164 -6.632334 0.41677907 4.004781 6.9304013 1.8808744 2.5089622 3.5628471 2.6025755 0.9881285 6.860304 8.223896 5.149674 5.0168915 3.4764593 -0.21239787 2.6507587 6.3267074 0.4704401 -2.2630098 -5.406027 -6.2752905 2.1538227 2.6249766 0.33585247 -5.536963 -1.1299622 0.053724363 4.4436874 -5.683202 -4.3760977 1.712714 -1.7848934 -7.8028083 -4.7485332 0.824489 -2.7421248 5.801499 0.1856029 -1.2424996 3.2268102 -0.3625808 2.547851 3.674232 6.05946 -0.11447409 -0.6188334 -8.022825 -5.328503 -2.3972862 -4.6339145 1.23566 -3.7238882 -1.0011963 -1.4792154 5.5497103 -3.139533 -5.9420614 5.594885 1.3985163 -3.0630596 3.998634 -0.34034622 7.524468 7.7128706 -5.3772793 -0.13081494 1.9111373 -4.65832 0.08834469 -4.272918 0.22025171 -5.149334 -2.5184698 2.0961955 -3.1093397 6.8263803 -1.2345388 -2.6856701 -1.987639 -1.5253732 7.311839 9.09443 -0.32029653 0.11781433 -3.0568132 -3.041079 -8.047002 -10.264112 -3.560903 0.33999544 0.10538533 2.085838 -8.4723 -11.173074 -2.6179743 11.010704 3.8535342 4.354277 -1.4289724 13.033193 -0.431606 -4.305136 -12.644397 1.6470355 -2.8761039 3.242731 5.884026 |
6,890 | Gramine is an aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3. It has a role as a plant metabolite, a serotonergic antagonist, an antiviral agent and an antibacterial agent. It is an aminoalkylindole, an indole alkaloid and a tertiary amino compound. It is a conjugate base of a gramine(1+). | -3.0119095 2.7659924 -2.524183 0.34675664 1.9348538 -3.004319 -2.841567 1.781882 -3.7250645 1.8363857 1.8429527 -2.250229 1.8223085 4.725737 4.379735 -0.9243069 1.7049274 0.9485939 -6.416835 3.4084098 -2.631245 -1.1016963 0.44312572 -3.687898 0.18651196 -0.14961824 -1.2956305 3.8372774 -0.3993752 -4.432883 -0.67421955 0.10732762 0.3284461 2.057136 1.9776173 2.1979039 0.30302402 3.9063914 -0.8546035 -0.12189509 -0.4890964 0.66076106 1.5935812 -2.789428 -1.339321 -1.1160111 4.0568094 -1.8454416 0.8241904 1.9263049 2.7445123 -1.5154115 3.77856 0.9880774 -1.0144085 -2.237871 -0.8350905 -3.8164868 -3.4699674 -0.8820417 -3.752114 1.4995855 0.824387 2.8599596 -2.5126898 2.1249483 -2.6046746 -1.6437815 -1.1641164 0.14124675 -1.5616772 2.1911376 -1.685369 0.5577252 -0.9126729 0.22532243 -1.6016243 2.3474915 3.8892133 4.942644 1.7967315 0.61155957 0.7843119 0.7950323 -1.0568917 0.5867442 3.901956 -1.3454756 2.7598414 -0.73290414 -0.7496181 -0.93495 -1.207955 -0.21751115 0.3509099 0.60840476 -1.9666514 0.24978453 -2.37291 -1.1452272 -2.7366283 -2.632734 -2.2628927 -1.2740413 2.3160434 1.0540862 2.073954 -3.9658415 -0.3263518 0.7436043 -1.738466 -3.789403 -4.596318 -2.6954155 3.924519 -2.7940125 3.4487395 2.618715 -0.67800474 4.3720036 1.9766152 -0.15283643 -3.1664705 1.0934635 5.061516 -6.0203376 3.201923 3.5740242 1.2588089 2.947642 6.7060666 -1.4402231 -6.42666 2.5469284 4.2059703 2.131562 -1.0804534 -5.154564 0.79497176 3.8588378 -3.9933767 0.6899014 -0.27013305 2.373104 5.4521747 -2.9843626 1.1119182 -0.0548011 -5.3970923 2.4901814 4.940702 -2.7543113 -8.789227 1.9855275 -1.1370456 -2.4526126 2.1396413 -1.5761595 2.0297592 -5.841345 -0.39614427 0.92959124 -3.7298172 -2.3440337 2.584778 -2.79326 4.984239 4.0261664 -0.49984813 -0.17296597 -0.78643024 -0.12545383 3.7119875 0.710549 3.243553 -3.594911 1.6789362 0.51030993 -4.648832 -1.2249268 6.2843647 -0.6925505 -2.0258212 -0.8330077 3.9090607 -1.636467 -4.8143635 3.5764098 -2.4781113 -0.502748 5.7972608 -0.7266533 -0.27677462 -0.62220633 -2.0324998 -0.98294467 2.3064785 -0.39532512 -1.489182 0.22495842 2.7674177 -6.8571897 2.241085 -1.1808736 0.2630394 0.80336845 0.9630133 -0.25385788 2.6266994 2.124737 -1.3912449 5.894037 2.5093403 -0.4855134 4.8708744 1.2764351 -1.6348265 3.3138847 -1.7048521 -2.0628643 0.15158111 -4.5418143 -2.6824522 -1.7295125 -4.850175 -0.30995062 2.7840765 -1.9228069 1.3842126 -1.98116 1.2828884 4.0145044 1.2151574 -0.80814034 -0.9546178 1.010873 -1.7659479 -0.5908195 0.80172384 -0.030062854 0.94428086 -2.3634982 -1.3172333 -0.5855973 -1.7297237 -1.272294 1.3443997 1.019124 -2.438571 3.0281973 1.7790992 2.1485858 1.6657246 0.57184315 -3.400282 -0.2045747 3.0197926 -5.001334 1.2355018 -3.4208431 0.44676304 -0.38021588 -4.1583056 1.1169299 -3.7794843 0.36901647 0.49126965 0.32324162 1.2336352 3.747129 0.42403203 -1.4178234 0.555251 6.225742 6.7842627 -3.9511309 1.9055281 3.0036626 0.34235442 -3.4210062 -4.6040897 -5.34034 -4.1214046 4.6443863 1.1485766 -2.8533814 4.4357567 -0.71918184 3.6306512 -0.28570655 1.643649 0.8552467 4.3079677 -1.8377093 1.1125121 -2.5673082 1.4852637 2.4827046 2.2484388 1.3792838 |
71,581,189 | (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA. | 11.838352 26.57152 8.473077 -13.986145 5.185639 -28.828138 -10.325832 17.29386 -5.969816 21.103403 30.70533 -20.084927 3.2899878 7.5155134 7.3150916 -14.396188 9.795351 7.1281214 -41.687363 13.480119 -21.499372 -19.577946 -16.907528 -26.697945 -21.676212 14.960885 6.3214936 29.026949 -13.341026 -21.023487 -1.1267635 -9.638801 -2.0247886 19.037355 32.480324 16.423204 2.728027 30.62127 -0.7555398 12.636825 -11.563137 -12.386101 -5.891062 -9.373105 -26.41204 4.3873615 7.4611435 1.4757482 -7.8439703 12.29177 32.044483 5.6028533 21.918066 17.0137 21.778946 -12.634811 1.0095173 -1.4386228 -8.091533 -15.795757 5.714289 -22.543814 6.8908615 25.970322 1.7139919 0.29886875 9.321617 1.6255865 10.732557 -9.49697 5.264923 4.1608133 -22.799925 9.703795 -2.9169488 6.0121 -21.557661 16.027075 10.908371 8.330663 -12.984109 -10.427858 1.4489043 19.465403 5.8172884 -2.874697 10.711651 8.129019 27.232351 -18.337559 -1.2059864 4.2310476 16.325033 -0.19852693 -10.721304 -1.1933833 14.306687 -1.075741 7.8252406 9.387335 14.708824 10.307164 -16.449886 -2.406461 -13.281231 3.413443 0.6108308 -1.5990921 14.059872 30.429737 -23.336346 -1.9387692 -24.797016 -7.446846 14.532566 3.2657259 -11.070672 8.567133 20.988398 23.223808 35.67054 -2.6157792 -21.314955 -0.16969125 22.44444 -44.823597 38.454506 30.957245 -6.767646 32.461246 24.42033 -10.553939 -21.721298 21.394 33.178127 -2.988722 13.172595 -0.21424867 38.77981 19.255981 -4.070305 -5.8997145 7.4249372 21.673204 36.15105 -39.17337 -8.722939 37.565052 -30.245857 1.1722834 14.25506 -0.48810935 -32.346333 3.4137127 -9.4910145 7.473947 17.599974 29.656515 38.387356 -13.891516 -25.124126 9.51948 -21.853159 -16.910332 20.649351 -9.933903 27.633915 24.014774 -22.104546 6.1363025 7.2391157 20.014864 10.322377 -2.9600708 1.4917924 -4.3604584 36.803177 12.749893 -8.091405 -12.830123 2.6632495 3.068393 -12.003823 -3.685099 20.203653 3.308867 -8.092895 -4.564192 8.6290655 8.501477 16.280945 25.031437 2.7476265 -4.609307 -5.329265 10.53221 9.199952 2.2961087 4.2092476 1.3791006 -11.321041 -9.113743 13.820247 16.599983 7.185816 -3.7922454 3.8246093 -8.08953 15.678321 9.943649 -2.870589 5.219957 9.647404 -8.289135 3.40457 6.3541775 -3.8166173 -1.6020224 19.935463 -5.3565364 -6.9620395 4.4415903 -16.525484 10.917748 -35.757137 -3.8795068 -13.128416 -2.69623 -5.673523 4.7655716 4.1642957 14.7796545 -7.9193687 -13.42876 4.9073706 2.397322 30.538305 -7.984176 -11.23889 -10.311633 5.0133414 -2.3499541 0.6896476 -9.906086 12.0914955 4.780905 1.3938425 -5.6617885 -8.123403 13.904684 24.123692 9.468867 4.0773945 1.6045364 2.1667047 1.6335163 15.911913 -22.265574 -15.608301 -11.948221 4.405461 -14.450472 -6.6731224 -8.637862 10.261936 -2.2373652 12.423595 -1.9209324 19.665459 -9.552755 -7.266523 3.7212462 14.606077 2.994039 18.455431 20.140503 -2.4412851 -11.729998 10.091212 -2.5036793 -5.703995 0.054413877 -13.153361 2.039871 21.48606 1.4826014 2.1368308 -13.129259 15.437652 3.7459166 22.403906 2.9492373 19.332558 -6.813177 9.90867 -17.95457 1.607121 9.951119 7.002595 10.342162 |
25,244,208 | Beta-D-glucose 1-phosphate(2-) is an organophosphate oxoanion that is the dianion of beta-D-glucose 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a fundamental metabolite. It is a conjugate base of a beta-D-glucose 1-phosphate. | 1.2146261 5.852227 3.1826265 -0.5259986 0.071889706 -11.227777 0.563401 1.7014183 5.9632053 2.8648434 1.513492 -3.5013535 -5.491408 4.5960298 1.9352317 -2.3073456 2.0658822 -3.1482687 -11.870134 5.897625 -4.913992 -7.978992 -6.81525 -2.4407568 -6.1249914 1.3762957 0.5186049 2.7213142 -0.09275228 -3.0373921 -0.19497819 -0.9058319 1.5776241 4.465218 9.481715 0.78274536 -1.0631514 4.8838634 0.31110042 -0.12882745 -7.1289287 1.3429153 -1.3580247 -0.6158737 -2.5478475 2.0799983 1.3205131 2.08461 -1.4351732 7.6187525 6.096118 -2.2047093 5.404125 0.6334298 7.853748 -0.6096371 -1.3756589 2.7173607 -3.5812995 -1.8371712 2.7507865 -4.119048 0.8388981 2.9838088 -1.2322359 0.50829256 1.8454555 1.775404 0.109908134 -4.5509167 0.64938796 3.3119485 -5.370527 1.9055194 0.23700355 -2.368555 -8.585235 5.1580224 -0.6828244 0.6632645 -2.9427948 -5.124454 -2.8084319 -0.30340827 1.2230158 -0.52012265 6.6890264 2.2927148 3.8591695 -1.3255564 -0.58208257 -0.42363197 0.18964498 -0.21285637 -1.902787 -1.1416898 6.5831294 1.490581 1.2478659 -1.3989772 5.383509 1.0632794 -6.7208695 -0.95598924 2.262651 0.8110302 -0.022755206 0.5618329 2.8621283 2.5561297 -5.2933664 1.2656746 2.3175986 -0.77777195 8.569142 -3.1191413 -2.0717926 0.14763212 5.6621046 3.2781699 6.745038 0.5905517 -9.444324 -0.91396284 2.3559341 -9.154576 7.7385573 5.0904264 -4.977065 4.77617 0.58296967 2.111974 -5.8278155 6.8375635 10.876691 2.4473138 5.8869576 -1.8676684 7.916316 6.3256173 -2.9288075 0.21281882 1.3118696 2.5722091 11.307839 -4.1321073 -3.1038563 9.187941 -6.262075 1.7255256 5.9301972 2.2247849 -6.623135 -0.49252832 0.19818261 3.7457206 8.956155 5.747981 8.926388 -2.2055674 -7.423466 2.2335937 -5.1199613 -1.2571683 2.924521 -2.8824692 13.355288 2.8357253 -6.274598 0.1134917 4.9111233 6.7417607 4.291304 -2.3366551 -1.4962347 -0.0478739 7.045467 5.4513383 2.136831 -0.45119774 -5.158757 1.5391853 -5.0750775 -0.99190456 0.29419822 -2.5152974 2.7097125 -3.898242 1.5762054 -0.55781484 3.2440708 4.7313404 1.4120244 2.8338752 -2.1023824 3.347351 1.7487241 0.22933206 -1.5322547 0.3064172 -1.7959812 -1.3670229 4.2074757 7.2979016 3.3526828 0.9129898 -1.2077323 1.2892195 2.3138282 6.0312023 0.9309813 -0.9646126 -4.374239 -1.2234639 -3.1988928 2.3816998 -0.5676987 1.5789093 4.458028 -2.3223119 -2.4462657 -2.5108552 -0.5697171 4.809129 -1.684331 -6.3515406 -3.5216756 0.18874332 1.6152067 0.49347126 -0.34509784 2.5291884 1.2503902 1.6447858 -1.0187098 -0.5742658 6.8378153 -1.7068342 -5.0931773 -2.759023 -0.9039528 -1.2328321 -1.1207441 -1.6669371 6.1392794 1.3566701 -0.17729707 -1.7815181 0.28483596 -1.1570928 2.0893195 1.1302817 -2.35466 2.0515645 3.6341496 4.600486 -0.34480911 -7.5571504 -2.9334273 1.3553317 -2.9972363 -1.9499911 2.2706795 -0.29685706 1.9379922 -2.3824055 2.9643679 1.0203799 4.030758 -1.0044239 0.37671822 2.1086736 2.1260655 -1.5890212 8.275598 7.44676 0.4957074 -5.656004 2.5024254 3.4975126 2.6603293 -3.2370443 -1.4413621 -0.93065023 4.7890344 -5.097111 -1.8576288 -3.3743665 4.646172 1.4282475 2.854506 -1.7319791 7.5474834 -1.489289 2.217852 -5.948146 -2.1707835 -0.028775781 4.440758 3.0325093 |
91,746,150 | 1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion is a 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine. | 7.0714917 12.984456 6.313065 -13.507021 2.9592755 -10.335327 -7.426262 11.526811 -9.2045355 9.485871 15.416955 -13.03582 5.5869594 -4.1288404 -1.1330873 -8.769239 0.83994687 13.171528 -19.86579 0.5270751 -10.122256 -6.6488895 -1.6114087 -23.72543 -8.871667 13.72415 0.50746095 20.575535 -13.03358 -12.431226 1.5625197 -10.899636 -4.062018 11.02208 18.319407 11.278099 -6.4529476 26.479897 -4.456593 11.48299 -4.8581433 -16.811262 -3.0378768 -8.2044 -19.276472 1.3487005 -1.4832351 5.8017826 -3.2032292 10.625362 17.71649 6.3986115 13.931423 10.433663 11.201818 -15.564161 1.1125543 -2.172489 -2.1611161 -7.4365907 -2.6193147 -20.300932 1.9675133 25.180582 11.124078 2.5583196 1.0861545 -5.362958 11.596136 -4.7049546 1.123585 -1.030358 -11.989473 10.967746 -4.999412 2.9480016 -6.279752 13.13965 5.255781 5.1169043 -12.391551 -2.110779 1.1272622 12.93028 2.3743048 -1.5539961 7.738301 7.2922935 25.547523 -12.14689 4.453187 10.534332 13.894575 -3.6376812 -1.9380937 -1.2589722 6.6244693 -1.5468554 12.589576 12.234158 12.533025 9.004741 -11.25966 -2.5491073 -19.043262 8.32327 3.7654133 -1.2158186 8.386085 19.200928 -9.721713 6.4257913 -18.90948 -2.5343885 4.00154 2.4139104 -6.5489125 6.3218174 12.942425 17.07396 25.651297 5.1155133 -10.837533 -0.29986864 10.992997 -34.671295 18.487717 24.105412 1.5046788 17.44232 23.136885 -13.620456 -9.776172 10.37018 16.396189 -4.523583 9.043171 5.699709 27.637352 3.094521 -12.493306 1.4631665 -0.050594144 9.280752 21.900663 -32.451893 -6.825435 23.503876 -19.155062 2.6943438 5.1369643 1.0547801 -17.66743 3.7064016 -7.974511 7.7977543 12.097548 22.305914 30.630848 -3.220583 -22.513018 6.2596917 -12.136674 -14.915707 16.805252 0.17881441 11.755669 19.517963 -13.351722 14.343762 10.497446 18.424892 -2.2962677 2.1358764 -5.565764 -2.4831288 28.167236 10.417169 -20.539207 -24.084167 2.2406635 3.828529 -9.070524 1.2504601 13.403411 8.088002 -3.7214568 1.7529272 10.525443 15.929513 3.5417337 28.49241 -3.827017 -1.1963117 -0.8708185 2.8265233 5.392187 11.596413 8.293934 4.325085 -14.654839 -1.942544 9.144745 8.728011 4.391917 -12.26449 0.97320014 0.605742 2.4804049 4.1499357 -10.439297 -1.5917867 9.546287 -18.964785 -0.41332284 -2.7875943 -10.304953 -3.5714824 21.353456 -6.031496 -6.5980897 12.620739 -12.376819 10.293409 -36.004124 3.8729234 -10.963811 0.43082562 -11.232271 13.050609 2.875735 6.29936 -8.988251 -11.032308 4.4655347 0.53822607 25.004911 -2.2724507 -10.225409 -0.6716499 -0.79267436 -3.4694235 7.1097383 -7.428583 7.41062 6.250735 2.5731363 -3.0513496 -7.1374607 17.886251 12.310332 -0.81270313 0.31709224 2.610458 3.9351406 -6.2834105 13.009925 -17.290071 -12.482819 -7.7372427 6.210811 -10.32222 -1.7061408 -10.885203 13.360256 -0.31125033 1.7920412 -10.109665 15.564986 -7.4899526 -9.240509 -6.5920463 4.4811993 3.1682465 5.199479 23.886435 -6.2656856 -10.747269 14.032265 -6.643567 -8.277073 -1.7681562 -10.663791 -3.9650369 19.347004 8.159534 3.9326646 -6.926536 13.137464 11.059196 16.972458 5.3229866 12.528404 -4.4933825 9.81548 -11.840531 6.61636 1.3422384 7.513689 10.013716 |
3,086,041 | 7-oxoglycolithocholic acid is a bile acid glycine conjugate that is glycolithocholic acid carrying an additional oxo substituent at postion 7. It is a bile acid glycine conjugate, a 3alpha-hydroxy steroid and a 7-oxo steroid. It derives from a glycolithocholic acid. It is a conjugate acid of a 7-oxoglycolithocholate. | 6.1791477 6.8410797 -2.5800235 -4.905315 -3.8178186 -7.8985863 -4.1783476 2.3801467 0.6469777 9.509452 6.3459554 -8.259616 -1.1580397 7.4025893 0.3965256 -1.0850354 10.69485 -2.3445828 -11.475254 7.6384783 -9.236305 -11.062912 -9.202308 -4.747102 -9.469383 4.2747383 4.427779 16.511475 -2.571249 -9.042122 0.5858268 0.92974794 -0.95071757 9.479519 11.829665 1.931179 -1.7967939 7.4754148 -5.6082 4.300381 -7.1760464 0.98859996 10.435939 -0.44689283 -5.970014 -2.357022 3.2396948 -0.8516151 -2.721325 7.3220773 6.7570467 -2.7698789 6.587925 0.52027225 3.9204922 5.611417 1.907622 6.0524774 -1.1035378 -1.9629469 5.977973 -8.1266985 -0.8559649 12.044268 -4.87232 -2.1746929 4.162578 5.8969746 3.37109 -4.1804852 -4.298085 4.769554 -7.424602 0.47075292 3.5546074 -6.4838376 -4.6623683 8.969125 4.224058 5.046245 -5.7863917 -4.379183 -2.2952735 9.5788765 3.836134 -8.36753 3.8524244 -3.136005 13.610535 -6.744313 4.361472 -0.43125248 -2.9565623 4.4999194 -3.3151474 5.1014237 -1.1372995 0.06143044 -4.513697 -2.3587587 1.757131 -7.5023894 -10.576365 -0.41446605 6.2488866 4.284719 -9.86974 -7.151179 -6.5319643 10.373996 -10.786488 1.8962008 3.5652077 -0.41289943 7.1636825 -7.171179 -0.32543683 1.2912486 5.6521306 9.794111 5.196875 2.989043 -5.6397066 -3.087993 7.3457785 -12.116544 12.476043 6.674921 -6.1291094 8.615265 6.891926 2.1089427 -10.248723 3.2719502 9.936644 0.7565209 6.033899 4.3815074 12.600328 7.7594924 -5.87413 0.16133368 1.5894567 7.7563643 3.1599748 -6.8645406 -7.372269 7.720777 -6.7277627 0.58233154 -1.6516922 -2.4763799 -8.273689 2.9821014 3.756765 -3.1349912 9.510625 5.7663784 9.273937 -4.5530863 -12.064582 2.24082 -8.265904 -5.827994 -10.30541 -5.5750995 12.076626 3.9673758 -7.7313313 -2.7197323 -2.6328373 5.0980954 2.6254241 2.2060587 -3.1738322 -3.7166793 3.641606 12.012731 -5.149239 -0.45770374 -0.2579754 4.7109313 -8.653336 2.2875023 7.2830067 1.6931804 -1.8333395 -1.1596875 4.0905175 5.6806746 9.372451 9.575235 5.15955 -7.5797915 0.7224807 4.020167 8.062011 2.831391 3.3565664 3.3170617 1.6641595 0.614475 7.0320196 8.955017 4.1064754 4.3726234 4.1475644 0.5135525 3.080754 7.0486946 1.3714433 -1.3992945 -4.8259444 -7.061765 3.179127 3.4843082 -1.5164691 -5.761567 -0.12559614 -0.22214246 4.2896714 -3.4182737 -5.4233713 2.62383 -2.632457 -6.9682546 -5.5074167 2.7869282 -3.7731013 6.4985137 0.020442192 -1.3229358 1.2712425 -1.4990771 2.3258576 4.4344363 6.3463373 0.6607545 -1.501237 -8.154395 -5.0984225 -2.2466002 -4.8895745 1.8420743 -3.7418256 -2.0066662 -1.4111556 4.1680493 -4.1624837 -5.296915 7.642096 1.632489 -3.212639 3.988386 -1.2748013 6.789714 9.446247 -5.866101 -0.15613745 1.3893642 -4.885479 -2.0421083 -5.1375284 0.32945427 -5.208206 -3.0363266 3.2343702 -2.2928307 7.8070493 -2.3143508 -3.1729953 -1.7208977 -1.2530799 7.750591 10.230569 -0.57953995 -2.2992616 -3.3842647 -3.0184991 -8.0063925 -11.50596 -2.7398772 1.8270094 0.5881892 3.0237873 -8.686106 -11.304513 -1.8477279 12.524623 3.1609735 5.8952317 -3.6077783 14.445164 -0.09917314 -4.516616 -14.540014 2.795206 -2.8622978 4.381574 6.9763556 |
86,289,663 | Ascr#12 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (5R)-5-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (5R)-5-hydroxyhexanoic acid. It is a conjugate acid of an ascr#12(1-). | -0.04786869 2.5342133 -0.084813714 -2.5458455 -1.3529297 -7.0652647 -0.23231025 1.4782432 2.4372315 1.8833654 0.54321563 -3.9702024 -3.3679998 3.9043477 0.5686312 0.05515723 2.6661742 -2.623401 -11.493713 4.661697 -4.7295685 -7.4663224 -3.606414 -4.149259 -4.1406446 1.7572273 0.61211497 6.4402204 -0.4498425 -3.8107858 1.1209517 -1.8745803 0.53225553 5.448128 8.489703 1.8797452 -2.5863929 5.710691 -1.6415999 1.5401161 -4.9886303 0.6075181 0.12100956 -1.1426357 -3.704259 -0.97535515 0.29303575 1.6741449 0.62381756 7.805649 3.6890252 -1.8549966 4.300375 0.9820671 5.2132688 -0.09685477 0.11539745 3.2001853 -1.1746168 -1.1695483 0.39629716 -4.5414276 1.7111742 6.6897497 -2.6378806 -0.5382042 2.53259 2.411368 1.5431352 -3.9072828 0.17583233 3.6763031 -6.492269 2.5221128 -0.48001444 -2.76719 -6.636615 5.6436276 1.0103594 3.3821516 -6.230159 -2.8093562 -1.4246466 3.201978 2.8555377 -3.4115303 2.156198 1.1040295 6.033233 -2.6921299 -1.3840823 0.5255202 0.9469991 1.2031975 -1.3057518 0.13614003 1.6048844 0.08415885 0.85971236 -1.5140693 3.825488 -1.0140283 -4.833162 -1.9694662 2.129075 2.7718534 -2.9826438 -0.90640014 -0.9808785 4.025137 -4.308063 0.15042615 -0.7058989 -0.5351074 4.479991 -3.8911388 -0.4820336 3.3122575 3.8860047 3.822089 4.035192 1.6472222 -4.520609 -1.2918772 1.7010208 -9.622979 7.8212647 5.0353827 -6.1010733 2.4010904 2.6664875 0.0800201 -7.4239807 5.861037 8.160709 0.94899243 1.9733729 1.1133664 8.810852 5.2608466 -3.9879966 -0.11552846 -0.5191215 3.0484388 8.170155 -5.713245 -4.459049 7.5868134 -6.1898546 1.3779452 2.8357298 1.1628394 -6.6896424 2.1274416 -0.5632222 1.7379494 7.861244 5.5339684 8.67544 -3.3834229 -9.608666 0.5219931 -4.0379953 -2.3202877 0.31557137 -1.8215134 10.668053 5.8350215 -5.0720468 0.6248044 2.9845486 5.8596554 1.713505 0.58671856 -1.634605 -1.2600662 7.604433 5.941506 -3.7967594 -3.2404077 -0.9776223 -0.120755926 -5.2263355 1.6518581 3.1683614 0.532863 -1.1083163 -2.2519403 1.4402707 2.4614713 4.427954 5.49946 1.0757018 -0.75809765 0.32443115 2.167084 1.9010551 2.2443926 2.437334 1.497375 -1.2645185 1.1584172 3.1815946 6.312031 1.817019 -0.84965116 -0.010831308 -0.51139474 0.32225335 2.7660372 1.3845079 -1.2239342 -3.7439182 -3.1724901 -0.62455237 2.6750615 -1.2193345 -1.2440398 2.4435675 -1.8833909 -1.4792851 0.72508514 -2.155657 4.535402 -5.375695 -2.1750987 -4.8673344 2.5853512 -0.74221224 2.2104945 1.7720608 1.0543461 -0.9038627 -0.7511294 -0.23468098 0.5766728 6.419532 0.21770133 -4.884235 -3.0258243 -2.275469 0.11733408 -0.6624297 0.40541014 3.7037573 0.2652493 0.22408876 -1.6298072 -2.6102672 -2.120069 4.2986126 0.9396027 -2.8158686 2.3048623 2.119127 1.9502761 3.2241082 -5.2223053 -2.313034 1.5165277 -2.6568556 -2.484565 -0.6251819 -0.14358445 1.4015968 0.06584892 3.144573 -1.1499194 4.3141866 -1.2300569 -1.013698 -0.8606708 1.6498094 0.13971275 6.234551 5.110803 -0.7263266 -3.0870044 0.59545773 0.23678821 -2.324233 -1.2710764 1.7416981 0.637108 3.390944 -3.4438345 -3.233014 -2.3889356 5.835187 1.2282196 3.033505 -3.0753512 8.437174 -3.14656 -0.47838444 -9.110124 -0.45983353 -1.3021312 2.9282486 3.0743837 |
9,832,595 | Beta-casomorphin-7 (human) is a seven amino acid oligopeptide fragment of the human milk protein, beta-casein. It is an inhibitor of pancreatic elastase, 5-HT2-serotonin receptors, mu-opioid receptors and delta-opioid receptors. It has a role as a mu-opioid receptor antagonist, a delta-opioid receptor antagonist, a serotonergic antagonist, a human metabolite and an EC 3.4.21.36 (pancreatic elastase) inhibitor. It is a conjugate acid of a beta-casomorphin-7 (human)(1-). | 4.150208 14.738798 -1.9033968 -20.481447 -4.3542767 -24.062075 -9.98659 6.401796 -14.173002 3.54488 14.841793 -21.06734 1.0135947 1.5262718 -1.3272305 -8.154662 4.740824 1.0056884 -15.1149435 13.11866 -19.398855 -7.402459 -10.988698 -18.134092 -7.851426 2.5595288 8.994274 17.33059 -9.441436 -13.120534 2.148609 -6.1323023 0.7058867 14.485884 8.3559675 7.3511214 3.0001879 5.522867 1.3498855 15.268982 -9.365148 -0.014379136 3.8859737 -1.9854977 -17.94108 -3.8777866 7.1103644 -0.7585531 -5.2603197 13.085066 15.6895485 6.3692613 -1.2727386 8.592911 5.4946175 0.74301267 5.452587 0.7600899 -7.3680143 -3.195759 -1.1003729 -10.308416 10.104794 12.810501 -11.530869 9.508668 6.9286256 6.023038 0.78471506 4.2869325 -0.8595226 14.555276 -15.138673 -1.5932004 -6.396046 -4.119147 -11.827196 7.5518875 6.502392 19.344992 -15.349476 -11.047531 -4.945423 16.15443 9.7101 -13.592044 3.146195 3.7431629 22.313269 -4.3853536 0.07198245 -5.622804 -6.5152335 11.20929 -3.6410646 9.258874 -2.674099 -0.0507138 -16.440842 2.6238315 2.7427452 -4.3066216 -15.674175 -10.047938 5.5134478 -4.6553483 -10.477924 -6.8417473 -4.8651423 15.533079 -11.309378 -13.746335 -12.222601 4.8397245 10.63801 -11.113229 7.195278 12.553957 8.721417 16.096107 3.0971463 -0.22852047 -12.116452 -0.30224562 16.82376 -19.624798 24.476313 23.5281 1.6165413 4.6270175 23.443249 4.8195796 -22.59124 16.087051 17.343191 -1.0143933 -3.6102066 -3.039785 22.257978 2.6708002 -4.1215596 -6.281181 5.386731 15.099198 21.878735 -23.397713 -6.137332 12.180569 -14.314492 2.3663466 8.010383 -5.6231456 -16.557938 4.618444 -3.110257 -2.9441726 12.324563 7.343854 13.377158 -11.59466 -19.943403 -1.3568324 -13.5936165 -15.970292 1.9989835 -17.895779 32.789814 10.397471 -10.731791 -4.0321836 -10.215638 8.226438 10.001734 2.7164533 -0.87761664 -10.220923 20.09844 20.54327 -27.25079 -22.144798 19.38896 -1.0922885 -14.203598 8.805421 15.825346 5.4548516 -9.362492 5.3574867 2.9566045 14.817686 21.651697 9.419906 7.285524 -14.765793 -10.2048235 -0.8192221 8.498842 5.11843 3.6916685 -2.342848 -2.2316837 -13.55713 4.552259 11.507825 -0.18120198 -0.3748477 13.329885 7.231236 10.919122 15.248746 6.249522 2.0457602 1.4583421 0.6584011 10.501586 9.450468 -15.444768 -4.358076 3.59195 0.27833298 7.1868925 -4.6792145 -14.096632 -1.4330329 -20.779774 1.3706486 -1.2983807 2.0612853 -15.000965 9.931207 0.2944362 7.694979 -11.658381 -7.1240964 8.060513 8.765656 4.8598356 1.8371958 -0.7317301 0.3446091 4.480989 -3.5832226 -6.3214226 -1.0632706 -1.8081378 -11.543019 -0.09308572 -1.0214566 -16.218193 5.6616445 18.528961 13.021913 3.1925125 5.119071 -9.892124 3.8995295 15.869211 -8.694715 4.4979634 -7.497672 -1.3941491 -10.684321 -9.285991 4.238459 -4.3342624 0.07090688 2.3496706 6.7867603 15.180633 -1.6347253 -3.158651 -2.6962614 3.5355835 14.409579 23.460157 -11.791793 -1.8937376 3.2823677 -10.366672 -5.5627155 -18.635218 -4.5228004 -6.120667 11.534267 14.72421 -4.6351047 3.497931 -0.8137074 11.185957 -5.221701 20.496315 -2.5634165 17.23467 -10.626703 -5.9496164 -18.625328 1.5425314 -3.5740988 7.100991 9.180398 |
70,678,585 | Cobalt-precorrin-5B(8-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5B; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5B. | 9.536556 12.816679 -1.9119792 -15.182726 -12.078682 -11.52507 -10.471423 11.400307 -3.6472304 15.108953 12.106567 -19.821697 2.2788002 9.614758 -0.039355725 -19.844746 12.303408 0.47614774 -17.327602 2.8239164 -11.550844 -22.321812 -15.692206 -13.776472 -7.9437256 16.055796 4.8388376 20.73016 -6.751482 -22.939917 -13.4537325 -12.265218 2.5679836 17.270693 9.579251 6.054385 -2.3828747 19.994165 -0.3485022 18.558842 -11.512062 -8.011291 11.775483 -13.349971 -14.838119 4.1552153 1.4025192 -6.701043 -10.160913 2.4745688 16.489786 -7.1397448 13.838964 18.833963 9.716858 12.456299 7.8243113 -7.661643 -7.3120847 -1.0723567 15.028976 -11.448483 -9.262389 12.462017 -4.4108844 -5.1471915 8.867669 11.12243 5.6155314 -5.297401 5.7078013 5.886247 -23.982628 -9.16105 -6.06831 -6.7737074 -3.7767684 5.905331 8.075382 14.479075 0.40184397 -19.053247 -3.7830198 9.787603 5.002403 0.8261224 -0.16467133 11.819868 2.9387987 -7.306867 -7.6308985 9.712995 2.5027664 -3.5835252 -8.0548 11.734604 6.6884694 -0.29820257 -7.8361845 -3.333897 7.9249325 -21.53788 -16.948393 -9.737337 -6.2223825 3.1491225 4.0927634 -17.084084 0.13935018 16.42957 -7.996812 6.7670217 -17.656109 -6.2093043 10.767343 -0.37843993 10.751531 -12.913805 6.713203 17.485748 18.668858 -9.028258 -11.123979 -5.970954 3.8890233 -20.066372 17.160254 8.682737 1.2753949 12.812703 14.292226 -11.838258 -12.761109 -1.1388857 21.759039 10.371035 7.6451006 4.7223964 35.999496 12.838584 -9.749083 -2.0209053 -3.1205435 15.3387985 10.775324 -23.264418 -8.060907 10.682272 -8.859191 5.468759 1.3521568 -0.13771254 -31.800081 -6.927949 -4.732192 -1.3194096 20.790615 16.221115 16.143534 -10.984133 -18.192265 11.755857 -5.880195 -15.86457 1.6686541 -15.885061 13.497768 9.7073555 -12.046615 6.3037925 -1.098113 3.932185 6.1086235 2.7829313 2.2817688 -8.6181 10.250037 12.968909 0.75438786 -4.422523 14.054742 -1.6221309 -15.369683 -5.523331 12.170132 -5.7456226 -24.636795 20.79873 5.674526 12.375665 28.156752 22.391775 -1.0629555 -3.9861937 -11.180715 3.6199627 14.115654 3.534071 5.849392 -7.798017 -16.073025 -6.6349473 7.941083 21.25209 -10.619907 -3.6603222 11.231944 -0.54468817 9.937071 12.421921 -3.727913 15.256172 6.999483 -11.33569 20.438812 -7.1266384 -14.01318 -8.477655 7.070047 9.681032 10.437378 -9.737961 -14.585841 11.548203 -25.737162 -8.092336 13.035814 -3.3891969 -4.393963 -8.163531 1.8924519 8.978399 -6.4900002 -23.602985 12.183498 6.7876987 22.930513 -7.946967 3.7083783 -6.1776996 10.977934 2.3192594 -17.481667 1.0062977 -1.832567 -17.822481 5.895826 14.226406 -4.2287765 -4.3740444 22.54209 7.241885 -10.859629 5.2260375 -0.95893276 8.017591 22.223024 -7.3369064 0.7318542 -21.29523 4.53088 -19.33147 -4.9568653 7.5265584 -5.5697637 8.921096 1.2748932 -3.9827304 8.599549 -9.0668335 -10.428216 13.360711 22.254044 26.126867 11.262306 -1.8832263 6.630228 6.8137436 -14.113793 -13.384799 -15.1722 -3.387514 -5.072042 -9.42073 12.567956 -6.001897 -3.1991045 0.7993095 15.802508 -8.178369 26.974442 4.1933594 20.015982 0.6090881 -3.609345 -20.02289 8.94768 4.3777337 17.82765 15.149388 |
1,046 | Pyrazinecarboxamide is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of pyrazinoic acid (pyrazine-2-carboxylic acid) with ammonia. A prodrug for pyrazinoic acid, pyrazinecarboxamide is used as part of multidrug regimens for the treatment of tuberculosis. It has a role as an antitubercular agent and a prodrug. It is a member of pyrazines, a N-acylammonia and a monocarboxylic acid amide. | -1.3534194 2.871526 -2.010423 -2.2231474 1.2808924 -3.5250375 -4.5633664 2.2500513 -0.8602657 2.4107513 1.4026964 -3.364205 0.9061748 0.94273067 0.9483851 -1.8227801 -0.22783938 0.11155097 -5.167242 1.6302118 -1.9514573 -0.8396279 -1.2667012 -1.70019 -1.0280416 -0.24729025 -1.0197055 2.2993455 -1.5084157 -3.173303 0.49661866 0.26224723 1.6811796 1.815762 0.65628195 0.6303381 1.2307997 1.2880788 1.535698 0.6162243 -2.3597848 1.5903231 0.33144528 -0.6600138 -2.8795629 -1.3993661 2.1739302 -1.7332594 -1.1818453 0.74801654 2.7019284 -0.6259891 2.0767436 1.702151 -0.36599183 0.19441366 -0.8417341 -1.9732528 -2.735048 -1.123568 0.16285948 -1.3508141 0.96278656 0.92778623 -2.6708844 1.1243215 0.14486472 0.44671646 -0.80229616 2.0658493 0.13197899 1.9180868 -3.0088158 -1.1708204 -2.0060449 1.104485 -2.73537 0.88856065 1.5559574 3.8913345 0.23892471 -0.97088933 0.53574157 1.0239092 -0.60866165 0.13257954 1.0054855 -0.52076995 1.710618 -0.8582234 -3.483862 -1.8895227 -0.84117174 0.6817299 -0.79426473 -0.5144171 -0.80367595 0.42779857 -1.8563365 -1.1507307 -0.44068748 -1.2666501 -1.9525323 -2.084117 1.3341312 -0.55495787 0.729285 -1.6779894 -0.9197719 1.295842 -0.23629835 -1.6336526 -1.9427773 -1.5613453 3.460172 -1.4680548 3.287247 2.292224 1.8601177 2.0913413 0.9160281 -2.1203282 -3.0047798 0.19289008 2.1523287 -2.1314766 4.779397 1.9301033 1.9614601 0.3170686 2.6730716 0.96881765 -3.1476343 1.7260965 4.25737 1.1510179 -0.4271621 -2.102353 2.9636002 3.199147 0.81654584 -0.1473783 -0.10940514 1.5365536 2.9293237 -4.3199325 -0.83882564 1.5486648 -4.7601438 0.47487652 3.7108965 -0.44941583 -4.149117 -0.328488 -0.10763694 -1.214468 2.3746088 0.349365 1.3714316 -3.4211195 -0.64969134 -0.3763681 -2.2850318 -0.9605908 1.4269272 -4.025345 5.5673428 0.9967679 -0.4946932 -1.413944 -1.3586296 -2.2970715 4.2644525 -0.46326584 1.4223584 -2.4375722 0.4990599 -0.39425695 -0.6765625 -1.0017802 1.7804309 -1.1738646 -1.1309725 -1.3968008 3.20035 -0.6841829 -2.5707715 1.02768 -1.1953249 -0.43328482 6.797504 -0.08002737 -0.34765163 -0.6155664 -2.3143308 -1.1921318 0.39108843 -1.0462836 0.31285945 -1.36817 0.7926184 -3.7934709 0.34072506 2.3788438 -1.1929917 2.2591388 1.1851255 1.0047946 4.2519064 3.2617733 0.851141 3.0558772 2.2174418 2.988497 2.4799864 2.1730301 -0.920273 1.5044277 -0.8919619 0.2179312 1.2831362 -5.6804786 -3.7021878 -0.80502236 -2.5360272 1.0717769 2.0547328 -2.8244612 0.46651828 -1.8482379 -1.8992796 2.7823696 -0.32602438 -1.3544223 0.1459616 3.0225437 0.0775606 -0.46942195 1.8537092 0.14914471 0.87566954 -1.9156116 -3.0912766 0.583262 0.4480223 -1.9982402 3.1959581 1.0325406 -1.3959283 -0.8356418 2.5350695 0.4761719 1.1450671 -0.39401075 -1.471997 2.8392556 1.5975796 -3.2017996 -0.060246542 -2.2735379 -0.8396731 -1.561309 -1.828597 2.0112553 -1.2718062 -0.11184014 -1.9445198 1.6013108 0.7236017 1.515288 -0.810655 0.32044926 2.8844988 3.4555066 4.103589 -2.702472 1.7932954 0.72224236 -1.9345986 0.12075569 -0.8855587 -2.5727007 -0.21636528 1.2068002 1.3879241 -2.4419878 1.7861412 -1.3356451 -0.45355988 -2.690248 3.1335013 0.6319665 0.7307149 -0.9528998 0.5559642 -1.9447609 1.0715083 1.3314157 0.8018865 1.6901816 |
91,860,936 | Alpha-L-Fucp-(1->3)-[beta-D-Galp(1->4)]-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is an amino tetrasaccharide that is 2-acetamido-3-O-(2-acetamido-beta-D-glucopyranosyl)-2-deoxy-alpha-D-galactopyranose in which the 2-acetamido-beta-D-glucopyranosyl moiety has been glycosylated at positions 3 and 4 by alpha-L-fucosyl and beta-D-galactopyranosyl groups, respectively. It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc and an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc. | -6.0230017 10.593967 5.7613316 -1.5198315 0.70991814 -32.296192 4.268233 -1.3495276 19.391188 7.7220554 -0.45083854 -7.761381 -15.839309 9.944038 8.486576 -4.1052127 9.211826 -15.287009 -38.717327 18.233957 -9.812961 -25.98907 -18.499483 -7.9148917 -13.959144 3.4648795 4.643822 10.359728 2.7841597 -10.609235 4.5106354 -3.5580344 4.6680484 14.641847 27.474257 0.62100077 -8.822553 16.850424 4.043107 0.5686817 -17.361912 7.350789 -3.1229038 1.3963242 -5.169502 -0.6942174 -1.6982007 11.812428 -1.6035966 34.884605 12.061221 -5.3203063 17.183975 2.7381687 25.883718 0.31036466 -6.59735 17.081663 -6.1507087 -3.6550348 7.859721 -11.6824 2.557435 8.901075 -11.001546 0.7100204 8.259357 6.9633503 -1.0275341 -12.233236 1.2967674 7.4077663 -19.11802 6.777601 -0.54885924 -11.420343 -29.151917 17.68882 -0.372469 4.33498 -17.382576 -11.817865 -9.516747 5.4963436 9.866926 -4.7275867 14.431238 3.7806087 13.58719 -5.1680717 -2.8918417 0.3135162 -0.6920366 7.083163 -3.876469 -7.2509303 14.301369 4.7713947 0.6449736 -6.472158 16.530706 -2.1351933 -22.674871 -1.0194781 15.194635 6.457624 -3.4010909 1.6523905 2.362833 9.212845 -13.154897 10.126768 5.4753323 -2.9412577 23.74616 -16.20767 -6.19084 9.698856 16.575417 13.414989 14.672499 5.7968335 -17.650763 -6.2818155 11.796976 -31.868551 27.937141 13.440579 -20.718348 13.76219 0.17487974 7.8510723 -22.193203 28.63847 34.424896 6.904293 7.5515475 -6.1016574 27.13674 23.06012 -13.254956 -0.92527014 5.4734554 7.7167344 35.67393 -13.1537285 -12.598873 27.088581 -21.328108 2.937369 13.391784 6.9797173 -16.268179 7.543792 0.5788336 7.859787 30.469387 16.186325 32.939537 -7.826854 -30.956005 1.7548112 -14.948555 -1.0499338 9.60804 -4.45127 45.13879 13.646885 -19.521645 -0.24942005 13.483194 19.235586 13.407089 -2.566129 -5.608082 0.08465023 22.01798 22.176476 -5.6586466 -4.1554537 -17.491995 3.5079541 -16.28207 0.80066544 1.2989043 -6.2243524 3.6225834 -12.482874 6.164196 -1.0851753 11.301322 8.761428 4.7674513 10.804945 1.9006376 11.216528 3.3995447 1.7577709 3.9631367 4.062236 1.0560044 -2.8879354 8.957478 22.705235 8.028283 -1.3431863 -2.97518 1.4154243 -0.523052 12.652038 3.273275 -4.583172 -11.855866 -6.3160033 -8.355996 14.197685 -3.607943 0.23081109 7.550379 -9.155764 -3.3671908 -0.3355095 -1.9335121 15.859145 -7.1954064 -15.313683 -15.742586 5.9931293 6.716464 8.836468 -0.4079383 4.165276 3.590488 2.0400975 -3.8655038 2.590157 16.549137 -1.7678775 -23.17057 -10.47519 -4.876634 -1.1255145 -1.0090849 -4.799631 13.512464 3.947372 3.3492148 -11.414946 -4.779995 -4.117172 6.31933 5.650443 -10.533481 10.143949 9.918208 13.342955 0.73518384 -23.52184 -9.837336 6.664673 -11.553836 -10.444506 3.3868768 -2.6359634 3.1078131 -5.9904094 11.247252 9.9935665 17.64545 -3.9779022 1.9338732 -0.12403942 2.6685042 2.238505 24.508003 21.990664 -3.4373496 -10.812768 12.180886 11.264117 -0.9074504 -3.955637 4.8392425 1.4942272 16.045052 -14.909543 -9.598495 -6.167084 20.263891 5.645747 9.326724 -10.812875 28.55366 -3.505579 6.4646883 -25.811062 -4.5213623 -6.1362495 13.748043 6.368814 |
23,724,663 | Formononetin 7-O-glucoside-6''-O-malonate is a glycosyloxyisoflavone that is formononetin attached to a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a malonate ester, a monosaccharide derivative and a member of 4'-methoxyisoflavones. It derives from a formononetin. | -2.1010115 9.295668 0.41815075 -3.980714 0.09419449 -17.970041 -6.683642 4.6408234 2.9968052 3.1361108 6.2331305 -10.716692 -3.4218311 12.007963 6.4169054 -3.7240117 6.6912837 -1.7310554 -21.999693 10.127807 -6.8250813 -10.68492 -4.643839 -10.327587 -3.79111 0.20507467 -0.72954893 10.975451 -3.1972406 -7.685254 -0.061009943 -0.6253231 5.9117484 7.30093 8.009305 5.17467 -1.440806 9.059948 2.075858 1.1424859 -6.920864 6.4662037 -0.5561672 -6.756202 -0.69030035 -4.024539 7.0173616 -1.6181569 -0.62813306 12.932977 11.209357 -0.49247265 7.5222096 5.7075577 5.392002 0.4351279 -5.2530465 -3.3203037 -5.9406023 -0.8860338 -0.42941964 -4.665289 -3.6759167 4.78287 -4.4689946 2.2792673 2.413641 2.5439186 0.58920634 1.2862852 2.3661993 2.748437 -5.2081685 4.819069 -2.1849463 -5.89018 -14.926688 14.798786 6.130614 9.802457 -2.6570714 -9.444548 -1.3234441 1.5840068 2.9795332 -1.6692189 2.3366408 0.52797985 12.338986 -6.663557 -3.0432875 -7.4985337 0.17161936 2.9954448 2.0400848 -2.069851 6.215689 -0.5363195 -3.7085586 -1.441927 0.19007704 -6.655741 -12.259144 -3.6505322 6.7810087 3.6117134 0.29778692 -7.6453867 2.738492 4.326764 -6.0611815 -0.929991 -4.7612743 -2.6448267 12.790591 -7.1281743 1.2775292 3.0658937 6.6674104 9.650172 7.984262 -0.55306673 -9.736789 -4.213114 10.497646 -16.780487 12.999171 10.411674 -7.3187513 5.658189 5.614176 2.7382154 -11.411858 8.964793 19.093098 7.555895 -0.0044445544 -4.8849072 9.092534 12.840235 -6.063884 -1.2555107 -1.1255534 6.94098 20.913593 -11.767985 -4.720625 7.6027884 -10.720289 2.8099136 14.4040365 -2.7798626 -17.14418 3.1654131 -3.3373268 4.7622786 13.49589 5.3205423 11.581852 -11.134842 -12.225311 0.9878111 -6.544066 -4.858748 10.9652 -5.2742734 23.960827 9.315251 -8.923828 -2.538569 4.9113994 5.781585 10.242454 -2.334106 1.2731438 -1.9482256 11.472534 6.109346 -6.996365 0.6780314 2.9380927 -0.81518704 -13.378783 -2.4035199 5.01279 -1.352948 -6.3538165 0.21215594 -0.84597254 -0.6092525 10.408841 0.4483415 2.9004564 1.9939536 -5.6968513 -0.32822716 6.6758857 1.2472811 -0.9974176 -0.9498035 -2.2098415 -9.72566 3.2864113 9.30253 2.1569488 1.0411687 -1.832728 -0.39729226 6.0930333 6.8141294 -1.6169984 5.377534 -1.0005054 -1.7142218 4.8597674 5.870964 -4.4326754 2.2382088 2.9625304 -5.9676313 1.2859519 -7.966459 -9.372454 1.603271 -9.649419 -3.096843 4.4162273 0.06429911 3.3071983 -3.034894 3.8094738 11.1231 2.7814445 -4.247232 -5.559437 0.29815808 4.686617 0.28090966 -6.3162766 -4.5099626 -0.5721017 -6.905933 -5.9309773 0.28252906 3.5676672 -3.76283 5.5813518 -3.003105 -6.606506 0.42735416 4.171605 6.6274204 1.1046965 -0.007838711 -1.7106228 3.6840284 4.5577636 -11.316903 -1.4593538 -6.9092183 -4.502245 -8.447321 -3.9476147 4.774277 -6.670384 -1.900872 -0.3469128 1.7394712 2.8397896 3.4687703 2.6674123 -1.7229884 2.8660293 10.4585495 18.16699 4.079483 1.887347 0.6326843 3.5530982 1.4942757 -9.251318 -9.506371 -4.50103 7.370108 7.625112 -7.1190133 3.0613286 -3.981633 12.656976 2.073783 4.756219 -0.8942295 16.936653 -3.5526373 5.0181193 -11.17476 1.3746097 -2.749652 5.3306746 9.480375 |
10,459,657 | Eriosemaone C is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 2', 3', and 6', a 2,4-dihyroxyphenyl group at position 5', a prenyl group at position 8 and a gem-dimethylpyran ring fused across positions 6 and 7. It has a role as a metabolite. It is a trihydroxyflavanone, an extended flavonoid, a member of resorcinols and a pyranochromane. | -0.6367854 4.395858 -5.690911 -4.172632 -2.88003 -11.498316 -7.4165277 3.2159922 0.13793492 5.5180583 11.718492 -11.485177 2.300849 17.928154 12.438494 -2.2619119 12.959978 1.2809931 -19.09897 2.8143976 -4.1017985 -14.321884 -1.0040402 -7.749184 1.2854904 -0.54654986 0.8402603 18.474203 -3.4890575 -5.4317102 -0.52813846 -2.1705906 6.448181 6.2231536 5.1711864 4.721922 1.2012861 3.3245015 0.4970213 -6.918227 0.5392519 1.4350636 2.9923766 -16.255957 2.7669528 -5.317353 10.7062845 -7.5161166 4.2933245 11.00217 9.943546 -3.2144558 9.390684 9.31181 -1.9912322 8.086671 -12.709274 -5.5213585 -4.9574695 -3.7737846 1.5148925 -5.786541 -5.1308403 5.8538218 -3.135864 -4.0031734 5.630947 5.871076 -2.2278976 7.9870424 4.495561 -2.053911 -5.1517577 -0.082318656 -0.39520857 -8.306254 -9.887659 16.012499 14.755631 9.68631 1.4598995 -5.733866 -2.2872508 2.1999357 2.8581626 -3.9326513 -1.1797876 -8.745689 14.74571 -5.4512625 0.21910752 -8.003543 -0.40679425 -1.9416308 2.7294219 4.724196 2.732945 3.2383995 -7.81038 -2.799882 0.60034937 -16.107534 -13.780457 -3.3498094 9.578955 5.4983907 -2.2574975 -6.6391335 3.210563 -2.1098516 -7.6957307 -1.5638428 -5.2294683 -2.0629015 10.759538 -7.704748 0.7851911 -4.521229 6.2202682 14.8043585 8.209117 0.82657164 -3.8801904 -2.200145 14.90226 -14.217415 11.271557 7.446761 -7.723673 7.9207177 4.541438 1.5388861 -15.448712 1.0260476 19.50789 9.566285 -2.7752745 -2.2623324 8.96514 15.792192 -8.55553 -3.7966154 -3.6436546 9.588062 12.761667 -14.933982 -5.256781 -1.0409657 -12.874377 0.60008955 8.970989 -6.973007 -25.904636 6.817038 -3.0811229 0.15213722 10.047556 4.5591793 1.2041727 -12.92347 -6.089219 3.3095574 -1.669678 -7.7679543 9.075457 -3.0275416 16.681612 9.785672 -7.615144 -9.463985 -0.736478 8.24529 8.387093 -1.7942705 -0.47002453 -4.058129 5.806242 4.8249702 -5.8669133 6.701392 5.9565077 -2.2920127 -17.213919 -8.202073 7.5948744 -3.540039 -13.544868 7.0700235 0.4583609 3.7856045 6.09785 2.5654998 2.31576 0.49007532 -8.032245 -2.056443 10.815736 -5.066834 -0.72648877 0.71335465 4.5713096 -13.723354 5.113573 7.4487634 -1.9428883 -0.18356791 0.80785537 -7.1421256 7.67792 1.0296253 -4.899422 12.214162 0.17781071 -6.492305 7.1248474 0.3229444 1.0021707 4.2199225 0.042009115 -4.804678 5.4076285 -11.734548 -8.315649 -0.5457446 -9.476984 -2.4370508 8.571686 -3.7838893 5.1564636 -5.2611327 9.080061 12.559699 5.9510784 -5.437642 -3.291727 0.169627 -2.9341478 -0.9426623 -1.0043056 -11.332637 -0.610313 -8.706701 -10.707786 0.15824942 0.51342773 -3.015381 4.3216877 0.46176302 -4.720069 0.57162917 2.7288601 11.196598 3.7140489 1.7161089 -3.3980188 -1.7384386 6.599714 -9.810152 1.4754062 -8.592321 -2.1935253 -9.950167 -9.702214 5.7622066 -12.672438 1.2493852 2.1524744 3.1038864 3.4591315 6.030496 5.7652855 -5.22248 -0.10301921 19.311375 12.166654 -3.219244 6.991503 11.044585 2.9676535 -2.8353431 -19.935806 -6.2167616 -9.422015 10.780487 10.281101 -9.683194 -0.35942107 0.7863132 15.46425 5.2197814 2.9232202 2.1397023 13.746085 -0.59580576 -0.090679586 -11.182769 7.6155868 -4.0705223 4.309567 7.115956 |
12,686,027 | 2,2-dimethyl-3,6,9,12,15-pentaoxa-2-silahexadecane is a polyether that is tetraethylene glycol in which the terminal hydroxy hydrogens are replaced by methyl and trimethylsilyl groups. It is a silyl ether and a polyether. It derives from a tetraethylene glycol. | 0.14175126 1.5189259 -0.70157504 -2.9028916 1.0620171 3.5221455 -0.3801493 -1.2758701 -1.8127604 1.5894957 2.2258942 -2.0671022 -1.2866454 3.5907478 -0.5293965 -3.5628793 0.7255716 1.9142878 -7.2759047 3.147121 -3.1918306 -1.5781436 -1.6316035 -5.713966 -6.2116165 1.9771206 -2.2443948 8.603783 -3.2045135 -3.0563004 0.12840343 0.63575375 -0.6292186 6.7718854 5.9939723 0.391834 -0.5003874 12.270368 -3.8505287 -1.9527534 -2.560973 -1.6377237 -1.1954371 -3.2640154 -5.551696 -1.9814124 2.4715283 -2.8721447 0.15504228 3.697772 5.538685 -3.0133367 2.7644117 -1.0024396 1.669415 -0.89336795 0.17551638 -1.7636065 -1.3964654 -4.8510833 -0.4715873 -4.3757677 2.0749755 8.419276 2.7942748 0.2941359 1.2857804 -5.2027845 2.9112544 1.2481309 -0.78713036 2.072369 -3.552875 3.4746497 -2.7064147 3.10819 -3.259353 6.0612516 0.46777138 0.70407784 -3.7416985 -1.5218842 -0.41011932 -0.21692541 -0.4624576 -1.5804417 1.1241608 3.5780995 13.933282 -1.2352663 -3.9077425 0.65477777 1.9814284 -1.2627496 -3.0092335 -0.88111377 3.009365 -3.6480796 5.770909 4.5890975 5.0826764 1.2524301 -0.03319627 -3.4218676 -4.8878274 2.9729996 4.793478 -4.536542 0.30204618 12.7627535 -7.7168584 2.9740877 -9.165206 1.0351557 2.690171 1.2017449 -1.1068729 0.09790994 -0.71459633 5.918768 6.2754097 -0.41836083 -5.370226 0.6490109 1.9448259 -15.500944 11.347554 4.452741 -0.23396721 7.602465 8.617219 -8.683643 -3.85394 7.780065 4.521439 3.4840674 0.49999237 2.0421996 8.200269 1.3103529 -5.386608 4.761932 -0.57904947 0.03718838 7.061061 -9.435066 -3.4688246 9.880598 -6.5743237 1.5407648 1.9878504 1.636269 0.63093615 1.4692256 -5.830786 4.551139 3.1021883 8.053174 9.2089405 -2.020506 -5.631403 -2.2236829 -6.456473 -1.5835257 6.6425195 -1.4268458 5.685832 5.6393557 -5.3520927 5.9811 8.994017 6.4056463 1.8221897 -2.4641554 0.098591276 -4.6584334 10.68615 3.2775533 -5.8576217 -7.322533 -0.33350098 1.3357506 -1.6897731 -2.3889155 2.6225252 3.6095347 -2.8969166 4.347893 1.8907663 2.2627292 4.1942563 5.7865543 -1.5822339 -0.67769223 1.5419981 -2.2894783 -1.4062734 2.4735432 2.451822 2.5358405 -6.542777 1.7029594 1.458497 4.0748715 2.34831 -2.9086006 -3.020514 0.6668664 -2.7572942 3.6066494 -5.441333 -3.7093349 0.9442372 -5.456222 0.60251546 3.7393713 -3.9477403 5.3383183 2.0526187 2.9221697 1.84883 0.74333304 -2.7836757 -0.060400277 -10.688882 -2.1974607 -0.3023538 -0.46790868 0.7522878 0.32066897 2.3573294 4.9164186 -2.724111 -4.7137575 1.214299 3.4601376 5.322482 1.6673565 -4.407122 0.59586847 6.9522505 1.3092833 1.7967204 -2.5200996 1.5072567 -1.4817547 3.9294803 -1.916903 -3.29043 1.9198511 -0.14968842 0.58569777 7.729561 0.0785817 -1.370822 0.43018338 1.7293867 -6.8536496 -0.35262024 -3.4941354 0.8037108 -1.5302961 -1.7504047 -3.1798813 9.573991 -2.1339488 -1.3050928 -0.1695038 -0.5671283 -3.008861 -3.0766463 -1.491385 6.253672 -1.5109518 7.4759164 4.2182994 -2.2632253 -5.6059594 1.0362093 -0.2923836 -0.74826455 -2.9723892 -6.156289 -1.9068968 6.714862 0.9650079 2.310358 -1.7974327 1.7689034 1.8837901 1.2496016 1.571241 6.3332815 -2.3598914 7.4370747 -5.599835 -2.489761 4.16604 1.7613918 3.0400808 |
91,826,532 | 1-tridecanoyl-2-undecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are tridecanoyl and undecanoyl respectively. It derives from a tridecanoic acid and an undecanoic acid. | 5.3231463 8.89712 3.8613794 -9.273158 6.4623227 -9.218697 -4.0691977 8.706821 -6.291942 5.232875 11.923099 -11.7722845 2.6381888 -0.5542296 -1.8368014 -7.92325 -2.3971026 7.5797167 -17.902115 0.7132362 -8.525073 -8.008236 -0.5408854 -15.82602 -7.2927523 10.316218 -1.0884 14.483199 -9.471219 -11.569123 0.28473637 -8.564611 -3.2968805 8.363958 11.624589 9.310902 -6.267797 23.14721 -1.8249038 9.835361 -6.152508 -10.287705 -3.3240461 -6.811493 -17.217388 0.9199182 0.35340205 3.0660043 -0.58374345 6.4416976 13.894165 2.8033743 10.1631155 5.8422976 10.677895 -11.450306 2.6335404 -3.22677 -3.168722 -6.4842095 -1.6989458 -16.233425 4.2496395 18.12166 6.8384137 2.9833198 1.1063453 -3.7804904 8.5603075 -3.3204656 -1.0752497 0.49412844 -9.733372 9.798398 -2.250015 2.2847552 -7.6580057 8.861424 2.4334207 5.625776 -9.028221 -2.8034823 -1.0414165 8.750682 2.2507749 -0.5060267 8.447222 7.4580092 19.289354 -7.8846474 1.0349835 8.610221 9.541568 -2.1469867 -2.4001756 0.9343531 8.243247 -1.3327384 10.314209 10.195873 9.322124 7.1698484 -5.9967294 -1.052566 -17.061024 5.396291 3.1485353 -3.8514605 5.985418 17.31258 -9.310236 4.6198545 -14.729987 -2.0206604 5.917071 5.6024427 -2.991317 4.8431077 8.905131 11.36005 18.85042 3.0675488 -12.76431 -0.74962693 6.3096013 -28.110903 16.206009 19.604479 3.5546374 13.372957 16.741508 -10.03896 -8.47136 8.385997 12.233072 0.09952012 7.830395 4.995867 22.417091 2.2809825 -10.094612 2.042684 -0.9897318 6.614602 20.042953 -22.85382 -4.1342783 19.1568 -13.403934 2.7650027 7.108 1.5003428 -14.914913 2.7773113 -8.267402 7.6044083 9.169368 18.193727 24.78202 -2.6720977 -15.62958 5.8627105 -11.498431 -11.904217 13.158923 -1.6462692 10.571446 15.502323 -9.621082 12.156713 11.643708 17.174961 -0.8768788 3.0430741 -3.7902637 -1.9121435 25.80962 8.441839 -15.645247 -19.37495 2.513195 3.174797 -8.7617 -2.3392806 10.9458 6.4120197 -5.571134 3.5795932 5.999142 11.596232 7.0718136 22.500605 -2.3468597 -2.0665314 -1.166111 -0.333669 2.38793 10.687389 4.9063134 2.7992642 -13.1168995 -2.9986129 5.397563 6.39054 5.4351363 -6.7698455 1.5596685 0.5515513 2.19852 5.1110444 -7.9216723 -3.0104158 5.377377 -12.05043 -2.6715841 1.5221603 -8.892743 0.34318942 17.142237 -3.698102 -5.422144 8.891079 -9.360889 6.3471603 -26.145428 -0.072805375 -8.456776 0.6563447 -7.1213365 8.475276 4.3609047 6.45022 -8.562005 -10.386234 4.124976 2.019181 19.292963 -0.9881936 -8.8076105 0.66093373 -0.2930828 -1.7242733 6.083885 -5.974311 6.7932887 2.9352405 3.1584384 -1.9832624 -3.713949 9.802991 6.9186363 1.9258777 0.11266409 0.4053232 2.3040333 -2.5406296 8.015785 -11.592983 -8.927187 -7.176492 5.4579697 -8.848119 -0.3078448 -9.109879 13.903399 -0.6552911 0.25679487 -9.205105 11.071397 -5.7750316 -7.886934 -3.650875 6.9263043 3.0310338 6.1803718 17.550894 -5.5315695 -10.184275 10.098934 -5.603811 -4.0839195 -4.0463448 -7.177717 -2.388815 13.039367 5.1096797 5.560404 -4.860529 8.005589 4.956902 15.409184 5.529865 10.754209 -3.7078505 8.983697 -12.971865 2.0989287 3.410477 7.07616 9.851701 |
54,687,215 | SPF-32629A is a carboxylic ester obtained by the formal condensation of the secondary hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]pyridin-2(1H)-one with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has a role as an antimicrobial agent, an EC 3.4.21.39 (chymase) inhibitor and a Penicillium metabolite. It is a carboxylic ester, a pyridone and a monohydroxypyridine. | -3.0433877 5.3765597 -1.4380587 -3.4141195 -0.56109107 -8.695863 -5.214173 2.6165512 -3.0652952 0.4392211 4.224961 -7.0443826 1.1282141 6.5882096 2.3795288 -0.91465896 0.7536127 0.7962481 -9.429573 4.285733 -5.5882397 -2.661186 1.2049439 -6.101038 -0.52947116 -2.1378872 -0.9798293 7.402025 -2.542835 -5.137356 -0.6558153 -3.8301086 0.20385087 3.6622524 2.3947432 4.6019063 1.0831826 2.8671725 -1.7314411 0.58621126 -2.3597014 1.6339277 0.6668912 -4.85131 -5.046784 -2.9621804 5.656518 -0.9423283 0.80203545 5.0340996 7.229409 0.59266675 1.4025738 1.7082057 -2.1186175 -2.137122 -1.3780359 -4.3396783 -4.1377783 -0.9654944 -3.827248 -1.7691764 1.5885962 4.346033 -1.5421339 2.3207526 0.64809954 1.8395144 -0.13702726 1.3547645 0.64871216 5.731759 -4.1048827 0.93671316 -3.1473646 -2.251117 -5.4985304 7.053321 4.7011986 7.8407307 0.72027224 -2.5354812 0.32815337 1.9712873 -1.0190493 -3.1188867 2.7059712 -0.949965 8.706961 -2.739449 -1.5272969 -5.807928 -0.25838262 2.1136355 -0.14166906 2.7471972 -0.33405587 0.27921575 -5.8560805 -0.18111375 -1.0184302 -2.7670193 -5.338681 -2.82138 2.1847994 -0.06916538 -0.94750386 -3.6975577 -0.45942044 2.3713157 -3.130317 -6.6908345 -5.2457137 -1.1040086 4.927009 -2.1541405 3.5128913 1.2989246 0.8109621 5.4046264 2.3345144 -0.20605646 -5.6222258 -2.2927723 6.4029355 -7.2697678 7.0523047 7.791293 0.7035181 1.2729743 7.1315556 -0.7653454 -8.461096 2.0791974 6.8735776 1.9930943 -2.2737536 -2.4397616 4.4571056 4.621595 -3.706923 -1.681985 -1.5040363 3.9468699 10.626043 -7.055685 -0.20144261 2.0326648 -5.2049155 1.000943 6.5269175 -3.9253497 -13.718704 2.0202804 -0.55991095 -0.078279674 4.132029 0.72450477 2.4961731 -7.859196 -1.8179606 0.07576971 -3.8665452 -4.721984 2.9453247 -3.4887085 10.44747 3.659579 -2.7224538 -2.6140125 -1.4137825 1.1136861 4.9167247 -0.06655958 2.0852203 -4.0489907 5.288213 1.7636921 -6.286807 -2.3669837 5.6902905 -0.8662631 -5.496724 -0.3981105 4.9977827 -0.40048653 -6.891202 4.2519555 0.1931611 2.2472246 7.4857607 2.574503 0.48993006 -2.9460368 -4.6328926 -2.4220617 5.312425 0.45553285 -1.3944204 -1.0791856 -0.12560362 -6.5237746 3.4379141 3.8494973 1.4917613 0.85974365 1.9489446 -2.3610473 5.5857778 3.2507312 0.5570632 3.3970594 0.06724915 1.3859812 3.0160167 1.3562794 -2.5836856 2.9998178 0.5152694 -2.4436765 0.79767567 -6.254066 -5.4751554 -2.0483248 -9.46774 0.31409472 3.366238 -0.9672678 -2.3069203 -2.0662959 3.9409 8.826114 0.5197899 -2.6946511 -0.07973868 -0.50324196 0.47489893 0.5547354 -0.30414665 -1.6626883 0.13248023 -2.7489092 -1.9110231 -0.4258887 1.021494 -2.2490873 1.4462306 -0.20958567 -4.2845993 1.8366997 4.205588 5.571966 1.4625254 0.067378685 -3.2942162 0.29560944 3.6883748 -3.6140037 0.3948305 -2.4085462 -0.060746998 -3.0797389 -4.877526 2.2931154 -4.406046 0.39212447 -1.8428876 0.746112 1.5046322 2.163095 2.089899 -3.7826858 -0.6294838 7.6663976 9.288756 -1.7301619 3.17526 2.7662914 -0.0214144 -2.7806656 -7.4979196 -5.2588086 -4.745356 6.199608 5.0116343 -1.0460719 2.4995558 -1.7518528 4.92816 -0.64924836 2.8544776 1.3956313 6.912539 -5.718772 0.53439856 -6.5517006 0.085758775 -1.1462901 0.672651 3.318264 |
15,942,308 | Ferrous ammonium sulfate hexahydrate is a hydrate that is the hexahydrate form of ferrous ammonium sulfate. Acts as an iron ion donor for building Fe-S clusters in vitro. It is a hydrate and an iron molecular entity. It contains a ferrous ammonium sulfate (anhydrous). | 1.9249992 2.0300934 -2.1833158 1.3662548 -1.1642728 -5.374354 -0.120789036 1.8738666 1.456475 4.6877155 8.022749 -5.956463 -3.6260734 2.3013413 2.1435664 -8.01984 -3.1848664 -2.3436599 -6.2348485 3.4340062 -7.8516574 0.20599152 -2.125486 0.558014 -0.75983864 -1.4379877 0.064843535 -0.4630671 -6.0188704 -0.7747203 -4.6430883 -3.1473098 -0.78438526 4.0332794 0.8682263 1.3329351 -2.3337078 4.335042 -1.6890638 3.628631 -2.0883827 -3.4220116 -1.133194 3.143767 -1.3341205 3.2753053 7.7397213 -6.9863176 -7.5262485 -0.033443034 4.9400454 1.9708529 7.413915 5.993339 1.4897218 5.507215 -3.5038686 1.1072218 -5.3292403 -2.362775 8.053887 -1.4064571 -1.4191424 -2.75576 -4.1896157 1.5163074 3.4432197 6.428747 -1.0017596 0.3622958 3.1235964 -5.038061 -3.3899367 -2.7739766 -1.2460604 -5.682016 -2.5853734 1.5245066 9.378621 6.337516 2.0605133 -5.7011294 -7.205687 2.1439495 -2.053919 -4.0547423 -2.3063664 7.1742086 4.154095 4.4284654 -0.44566476 -0.90455616 -7.102455 1.528907 -5.016709 4.4252973 10.869765 -2.807808 -0.9935963 3.2164056 -0.99615926 -0.70903003 -7.5595856 2.8225408 -1.0518043 -2.729811 -0.95430386 -0.5770191 3.8682637 -1.8607646 -10.922059 2.988789 5.9615273 -1.1522895 5.1067543 3.74725 -0.32242703 -4.96225 -2.9417605 5.4768333 8.159591 -3.2484465 -7.2128043 -5.3924966 0.18978307 0.39986965 5.0952263 -1.6408675 0.97933507 3.0773516 1.1771932 -1.0811942 0.8354847 0.5662337 0.30342004 -1.3642513 11.283562 -2.758368 2.1573825 1.0844355 -4.4201694 -0.57237065 -0.43839964 -1.1716357 7.2688684 2.6886985 -3.0612388 5.3045144 3.1967225 -1.4214628 3.8761268 -4.9662967 -0.81558126 -5.1266413 0.31827658 2.3859143 4.694129 -1.5115075 -1.510846 5.1171794 0.58469325 0.62445784 -6.566145 4.761902 3.2247105 -6.0926046 3.9781663 0.01953061 -5.4581075 -1.1282324 5.103992 1.1490407 3.838375 0.27097046 0.45708904 1.5805593 6.6195235 8.106675 3.2168493 -2.2269943 -0.43764484 7.1303596 -2.0031366 -3.6781747 -0.7371456 1.555753 -1.678148 3.9864063 7.186011 0.7595935 4.861674 8.505335 2.9029768 5.080078 -6.3182473 -1.8000207 7.207369 0.15305585 -1.3729188 0.18799958 -4.784441 -9.6322975 7.621229 9.392949 1.2748209 2.3797278 1.5301181 2.6939642 5.355559 9.33968 -6.0805 2.33217 -2.2464194 1.9150894 2.6660612 -2.439886 -0.27150074 -1.3002005 -2.2905767 -0.5821947 -2.8065023 -6.6139603 -2.8741539 4.428278 -0.9207057 -8.817469 2.3456156 -0.6193931 4.7142706 -0.66719025 3.7328181 8.437189 0.9780337 6.513981 1.7272047 0.6611285 2.3530052 0.020081103 -0.47259367 -0.8477607 3.9124098 -5.610517 -5.124246 1.5734165 -0.6621381 0.056810476 6.963459 0.47142082 -3.5362012 -2.083607 0.025614947 3.9101408 3.3983035 3.9008098 -4.255123 0.23794568 0.14134532 -4.7391176 4.7577276 0.4213498 4.1831923 -1.4199104 4.6719003 2.5320919 0.5464531 -3.8738954 -0.100602746 3.2842436 2.590767 4.919344 4.7658997 0.4300399 4.3935003 8.929358 8.953675 -2.1486 6.892404 -1.8472781 1.0075457 -1.930864 -3.0794554 -5.708125 -8.513837 4.235067 11.985933 -9.580214 3.1807683 -1.1192926 3.1180906 1.989033 11.884796 -6.7033715 8.094987 -4.6646376 -0.9390188 -6.064832 -5.5576825 3.3245463 10.239078 -1.1083874 |
49,852,396 | Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-GalpNAc is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-galactosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide and a galactosamine oligosaccharide. | -3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050888 -18.814167 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.470147 2.0028827 -7.3593216 3.0551581 -2.3432438 4.1032004 11.104005 21.169403 0.19313955 -6.791571 12.531484 3.3900175 0.27957857 -14.058364 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604293 12.765242 1.8578577 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356168 1.573558 6.682793 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320815 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194479 -0.50835365 -0.63993895 4.3442273 -1.9256669 -6.2689633 10.866376 4.1968827 -0.30989927 -4.5699625 11.990113 -0.7918538 -17.53771 -0.68950176 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235925 -0.11029625 5.890707 -15.353362 20.516407 26.683117 5.5546026 6.699165 -4.364278 19.973494 17.067009 -10.590508 0.04394277 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.1148357 -12.43861 5.012711 0.21614577 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042692 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.9727205 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.31195474 1.3533102 -4.8303947 4.3246765 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937423 1.5452788 2.6700692 2.8579865 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276873 -2.8442116 0.79358363 -0.20725217 10.266161 2.808643 -2.8236964 -9.599148 -4.775314 -6.601723 10.438602 -3.0960484 0.46708816 6.4870367 -8.092991 -2.9375007 -1.3452017 -0.98474777 12.499078 -5.117874 -12.32497 -11.976738 3.8907154 5.6877527 5.9479184 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291193 -2.8568513 10.682803 3.3170168 1.9003752 -8.680937 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.244109 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362085 1.3544111 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277057 -3.5611424 2.8585973 0.028369352 12.695848 -11.488305 -7.4234776 -4.991064 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625 |
135,409,453 | Tegaserod is a member of guanidines, a carboxamidine, a member of hydrazines and a member of indoles. It has a role as a serotonergic agonist and a gastrointestinal drug. | -1.0858068 4.5389733 -3.2928643 -1.7178445 2.977252 -5.455369 -8.104959 1.7646391 -7.4239845 5.0171504 7.676605 -9.747008 3.7781224 4.3587265 3.3106043 -2.0856302 3.0243652 0.8660238 -11.667107 4.5798597 -3.4336362 -0.57985866 0.77949 -7.4039106 -1.5971202 -0.22522305 -1.0854144 7.3691354 -6.286917 -5.6769514 -1.3463322 -0.49919298 1.8607336 3.9287333 1.9276493 3.1648583 -2.452416 5.576069 1.4298131 2.914408 -2.028224 0.05963762 -3.3550537 -1.7179039 -2.6159797 -3.4170659 4.1220417 -3.8850672 -0.8171345 2.8267453 4.64592 0.462466 3.5566669 3.5238862 0.8132264 -2.8318725 -4.001058 -3.887355 -4.300558 -2.8869157 -1.0402936 -2.6698833 0.22721627 4.2239504 0.38368657 2.041606 -0.34108302 0.24537078 -0.57930356 1.1176542 2.4053109 1.4050936 -5.031344 1.712048 -2.7272506 -1.2620418 -5.593351 4.217577 5.0125055 8.556244 -0.9939559 -3.4799712 -2.9021404 5.8458943 -1.0194478 -1.5069855 0.6737232 -1.0539101 8.621908 -2.7227592 -1.370936 0.49171907 -0.81446594 0.91394037 0.68105775 0.018423945 0.33785376 -2.8889773 -1.7019407 2.4963815 0.27722555 -0.5282954 -6.0054383 -1.9955194 2.7971876 0.995219 4.2902217 -4.9942017 0.43635005 5.5705323 -4.042431 -0.8251401 -6.8510404 -1.6112541 5.3585954 -3.6300685 3.127275 1.5475532 1.8413917 6.282718 4.6605697 -2.2328253 -3.8489275 -0.4513636 6.471218 -7.896081 6.7796445 7.46583 1.3922485 4.866098 7.982779 -3.4359827 -5.1796384 4.0415206 4.6060944 -0.857428 -1.343191 -4.5160623 5.1920323 5.4206243 -4.573254 -0.9805391 1.1299055 3.596265 10.6105385 -7.206491 -3.016336 4.8020124 -8.269837 2.4833364 5.883113 -0.9107797 -8.210527 1.0734913 -1.353672 0.59674764 4.549847 3.0484889 6.08732 -5.3657155 -4.838673 1.3370085 -3.2386432 -3.7498002 9.163274 -4.1508355 7.7260547 5.3163533 -2.422556 -1.9524424 -1.4486033 2.8665946 3.1118488 -1.0796286 2.4292097 -2.118318 5.8369694 1.7671292 -6.1326895 -5.9866815 6.3873353 -0.4743904 -3.7402909 -3.4692369 6.692007 -0.13358255 -6.28614 0.48221335 0.9195492 2.1549766 8.808145 2.3786147 0.50279516 -0.60926485 -5.936917 1.828876 3.9504075 -0.7520235 1.7405955 -1.8787512 -0.32584935 -8.958506 2.4871476 1.7979324 0.2105157 -0.16590667 0.39169657 -0.124922395 5.689505 3.1856444 -4.384068 6.891959 4.3051405 -2.914688 5.6981454 1.8134192 -2.4631221 1.9024282 0.5797045 -2.3200254 0.77997553 -4.5311613 -4.1709313 -1.095706 -10.267464 2.795314 2.571903 -5.6989007 -1.2654129 -1.0255601 -0.72050095 4.7352986 -0.63851476 -3.1683934 -1.6471716 2.227544 0.7199321 -0.903352 0.28588155 -0.9040899 2.7430525 -5.1791997 -0.22178665 -0.92636406 -0.27506992 -1.5093373 4.5792837 -0.40712458 -1.1714951 6.595376 2.5456843 3.1808972 2.4004595 1.7438394 -3.6549897 1.1340947 3.7876234 -7.5303416 -0.33389395 -5.1490192 1.53648 -5.1067333 -5.928467 -1.1846538 -3.352811 0.5551983 -0.6111783 2.8701863 2.607545 1.8914518 -2.195704 -2.9827747 2.267163 6.993089 5.26616 -2.3746068 3.0643134 4.4920616 3.4902835 -1.3278341 -6.5649853 -7.280123 -5.94067 3.023405 6.2751374 -2.8286493 5.1590214 -0.6186844 3.485206 -0.2863065 3.5540502 0.8394217 5.966929 -2.0811145 4.058496 -2.8161988 0.9775935 2.6198537 2.8374913 4.4454837 |
49,852,329 | 6-methoxy-2-octaprenylhydroquinone is a polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-2; a methoxy group is also present at C-6. It is a polyprenylhydroquinone and a member of hydroquinones. | -1.6514452 3.1445584 -4.507483 -16.577774 -7.6306543 -6.6284738 -8.891258 7.0196033 -8.021945 13.8138485 14.750413 -12.76843 13.067285 11.320799 10.816672 -12.044753 10.2315 1.5204828 -25.95472 -9.559585 1.4324672 -11.090074 -4.7796516 -19.35697 -5.2479343 -2.3611574 5.151208 32.123398 -9.833737 -11.066046 -2.139563 -1.8930984 6.686755 4.993841 15.291108 9.733637 -1.0539014 9.076955 1.4486647 -0.96264404 10.381057 -6.5410123 -0.4253081 -16.1706 -12.165054 3.6646564 2.980336 0.97912264 -0.48041618 12.454244 14.07768 -6.8287387 16.267561 17.23066 8.167496 -3.4742742 -8.991291 -6.8707027 -3.1586876 -12.628608 6.2203445 -12.537056 -0.057635307 19.612125 -6.883775 4.4377275 5.469765 -6.1426187 13.050993 2.5190914 10.6991625 6.2588296 -18.609741 4.3730536 -7.1959977 -0.26805225 -13.703149 9.045514 11.509204 -5.477616 -10.636596 -1.1086271 -6.006104 7.522497 4.4789777 -0.23208249 0.5505469 -6.8218646 16.427887 -4.995323 -2.895366 4.2608695 16.99964 1.7910832 2.1429806 0.04315862 9.876965 1.664199 3.7765112 -3.0246546 5.1801996 -5.6484694 -16.385101 -9.004377 -6.2138324 9.921723 -1.62223 -5.7685256 11.458456 6.134627 -7.30954 3.8483424 -21.022722 -3.2856514 -3.6277819 -8.956629 -6.6846304 5.675771 10.324177 23.992899 17.407608 2.8015532 15.7750845 6.6306796 6.3159604 -29.344082 16.086872 17.428043 -5.37339 15.500025 11.810932 -4.046343 -19.482954 9.321362 19.521034 -1.4991755 -3.6341517 4.9763317 33.497993 18.834652 -15.590457 -0.3504522 -3.8319736 13.881809 13.3145075 -44.010757 -5.726279 3.4781258 -27.01138 4.5499477 -7.139418 -2.5251908 -32.92912 13.767636 5.6968527 -1.4734435 12.855434 20.407955 27.752405 -14.432793 -27.675575 6.923168 -3.6261387 -17.834812 9.822458 -3.043921 5.611278 20.868296 -12.442902 2.5468385 6.8499537 18.406378 0.058954045 6.5476856 -8.847615 -6.2801785 21.385798 16.736816 -13.463227 -10.12811 3.324331 -0.01605609 -16.718046 -3.5113873 18.149101 3.7459574 -12.263548 2.9927926 0.64799416 6.760454 1.7718351 21.380602 7.985984 -6.5272093 -0.3502837 2.8293889 13.630409 -0.28177553 4.715196 7.555079 0.7645708 -1.9089752 10.15408 9.36334 -3.5733016 -6.3605156 4.1676145 -7.9055214 7.0137014 1.3821905 -12.887092 9.895436 1.2565362 -18.034983 10.14082 -4.876477 4.714674 -0.29139146 14.040094 -5.5482917 1.6442277 14.309251 -15.185545 8.159134 -25.586927 11.120837 -3.4832528 3.63245 -0.98486364 2.9451513 4.3591566 7.353087 -7.753994 -12.26374 5.226316 3.796284 4.8249073 -9.409193 -7.28544 -15.472414 -2.9863129 5.243231 -0.83853185 -6.9150877 -3.7989185 6.670239 1.2102675 -0.5964056 -7.4247293 17.231918 5.077012 0.9414556 2.6615856 2.9303331 1.5104747 -7.5705566 10.493817 -12.938574 -5.3202696 -7.755324 -3.6551151 -22.248688 -11.051846 2.9064646 -2.7452195 13.150736 6.706859 7.4732785 8.130933 -2.1344912 -7.7321825 -7.0416007 7.4772124 12.487704 3.3616862 11.041075 1.2222214 5.995167 9.537482 -1.5002576 -24.03748 15.725879 -14.696781 -0.9569448 15.105506 -4.3389277 0.014439762 -3.1015313 22.104567 14.617329 15.599018 8.256823 12.606766 4.2194033 -0.14688103 -12.226588 5.820182 6.502931 6.000499 5.302095 |
441,063 | 2'-norberbamunine is a benzylisoquinoline alkaloid that is berbamunine in which the methyl group is replaced with a hydrogen on one of the tetrahydroisoquinolinol rings. It has a role as a metabolite. It is a benzyltetrahydroisoquinoline, an isoquinolinol and a bisbenzylisoquinoline alkaloid. It derives from a berbamunine. | -5.230664 5.373153 -3.0542412 -2.6525133 0.88205373 -11.885567 -10.676225 0.7706069 -3.5359373 2.8838172 12.726466 -16.52752 2.3005083 22.772072 10.477633 2.82358 8.829723 3.557876 -15.495822 10.711724 -9.0966835 -3.1855924 -1.0401021 -15.127563 0.8203924 2.7535067 -2.7580051 20.5029 -5.9470305 -1.9297228 3.3021204 -3.422071 8.888289 7.355323 0.23854905 4.2437363 1.9893632 2.8032215 -1.0423939 -2.469235 -4.811385 3.263793 1.2807655 -11.9263315 4.0716486 -12.014993 13.539025 -8.61294 5.1423855 9.584085 8.645267 -3.6956606 5.519332 5.580121 -2.9829097 2.791498 -9.129237 -3.623964 -6.8820767 -2.3015592 -8.1987915 -1.7215499 -7.6039867 7.7607393 2.231967 -5.850588 0.05794563 1.6334102 0.21513775 5.2587814 2.4284947 2.76794 -1.5846478 0.4311883 -1.6911167 -7.0257697 -12.106059 19.131735 15.861741 12.602853 3.4419835 -8.401972 -0.3789123 2.3871856 2.9348433 -4.6044736 0.056971878 -7.864914 22.866201 -8.998381 -2.0460122 -10.910435 -1.6936622 -0.53268516 2.794273 5.81007 0.6080552 1.3193744 -8.005331 0.035441533 0.78561527 -14.303814 -14.89323 -3.9915872 10.54904 4.6097775 0.21832536 -12.726459 2.1057234 7.4301033 -6.339028 -5.9781175 -7.4655523 -3.2282794 16.463615 -9.503221 4.8747716 0.094470724 5.658676 10.171961 5.6995234 1.0465317 -10.54859 -1.2668879 18.68649 -18.014965 13.8423815 11.6540365 -5.1769943 6.945203 6.7171764 0.7374885 -17.596455 3.043891 17.67419 11.186328 -0.9011615 -4.162207 7.129528 12.077633 -9.845139 -2.117661 -0.008632988 8.3633995 15.092875 -11.778199 -4.648145 2.1743846 -11.382309 6.6628537 11.913046 -6.344014 -24.282772 2.7719183 -5.5127444 4.0231066 12.46971 1.6682028 3.7784004 -13.371062 -7.5762277 0.064178005 -10.520331 -5.664626 10.489285 -7.481994 17.191504 8.929991 -4.196083 -8.5300045 -1.389833 2.4957788 11.66991 -4.1195483 3.999568 -6.1325884 3.1539528 6.622174 -11.956521 5.137623 9.831508 -1.297735 -11.923419 -6.628036 11.996666 -7.434705 -8.458498 6.5894785 -2.0553029 4.5924125 10.54911 -4.4447093 4.3416214 -2.4593036 -11.009086 0.81650543 4.4420433 -3.3542671 0.3816823 -0.41952017 7.769881 -12.982744 7.438378 3.7737088 1.5551847 1.7031667 -2.8948245 -3.0595567 4.4009914 6.07955 -3.2757845 9.197532 2.8230703 -0.8824685 10.00746 3.612741 -2.2960606 4.8125577 -3.1226609 -4.649255 12.267718 -18.479156 -12.174648 -3.7425985 -13.043719 -5.387068 11.675761 -5.510272 -1.0292519 -7.9660788 5.5886607 14.6143675 3.644642 -5.8370643 -4.487513 2.3944116 -1.8132253 3.3526227 -0.36859137 -1.3885909 0.89737964 -12.55547 -7.37917 1.48874 -0.82360303 -4.6281447 6.388925 0.76625746 -5.053723 3.362973 3.5781593 13.724191 8.982404 0.92775244 -10.111077 0.6309228 6.085795 -13.872617 2.4034717 -9.891923 -5.446454 -8.182202 -11.273917 4.7704906 -17.972176 -2.5114422 -3.8947942 2.4947155 3.3311048 9.716767 3.9700763 -8.516498 -1.7818944 19.603237 19.072765 -10.7471695 5.9490943 8.975699 -1.2645037 -4.566739 -21.202677 -14.187544 -16.169643 10.747939 12.245644 -10.907049 6.0357265 -1.5038843 13.55449 -0.108720385 0.28011534 -0.5292067 17.5062 -3.3406239 3.363513 -9.182713 3.1999314 -5.139172 2.647517 10.114214 |
5,459,971 | (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid is a carboxylic ester arising from the formal condensation of the alcoholic hydroxy group of one molecule of (3R)-3-hydroxybutanoic acid with the the carboxylic acid group of another. It is a sex pheromone in the European spider Linyphia triangularis. It has a role as a pheromone and a fungal metabolite. It is a carboxylic ester and a (3R)-3-hydroxybutanoic acid oligomer. It derives from a butyric acid. It is a conjugate acid of a (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate. | -1.1740551 2.747693 -0.32807907 -3.1283584 -1.8890476 -4.913234 -0.679988 1.158837 -1.2870717 0.43657038 1.5580829 -4.696678 -0.1913921 0.10825476 -0.6536898 -0.5808013 0.2616624 -0.7955837 -6.6584806 2.4202585 -3.300875 -3.622905 0.7049043 -3.737132 -1.890119 -0.6111331 0.78975123 5.2884912 -1.8179817 -3.8217988 0.89089686 -2.766798 -2.121022 3.4328823 3.8539405 3.2744992 -1.7088798 4.016937 -0.8046604 3.3905942 -2.275286 0.28070948 -1.1819887 -2.2514672 -4.9570136 -0.9628401 0.77973604 1.1012135 0.3115157 4.575092 3.8141897 1.4784114 1.7282716 1.5630407 1.6927533 -0.57578075 2.2560923 0.4214257 -0.43705842 -2.4171374 -0.23638755 -4.5026684 2.6679223 4.59617 -2.3153126 1.1645999 3.5153415 1.4730904 1.2695044 0.13399607 0.63835484 3.6856985 -4.544265 1.3551162 -1.9971223 -1.0464512 -3.0470254 2.3061326 1.2500676 3.6491277 -3.5879047 -1.1622384 -1.965564 2.8487067 2.4867125 -3.5943985 0.058720984 1.7248796 5.0258136 -1.5196911 -1.4085249 -0.37154692 0.31196547 2.0807142 -0.572017 2.1267042 0.6209395 -0.22895645 -0.59073985 -0.25888017 2.1590803 -1.3006942 -2.5357811 -2.6081595 -1.9800744 -0.8155337 -2.7015233 0.05924013 -1.5748732 2.457163 -2.3585966 -2.3693254 -3.9537642 0.0032218099 0.19864348 0.027496511 -0.0056265593 3.0978382 0.63230217 2.2884586 1.5515245 0.5615471 -1.6851485 -0.58597195 0.059480682 -3.9205875 5.5369062 5.490396 -2.1002386 0.8366412 4.349485 -0.49012226 -4.063533 2.2415512 3.0441244 -1.0451856 -1.2723488 1.6963909 7.2851305 1.1265152 -2.711064 -0.75116086 -3.0071125 1.6798762 4.634551 -6.5322404 -0.9097368 2.7001383 -1.8542314 0.6186071 0.5997396 -1.0681936 -5.448195 1.9416165 0.30463964 0.7210604 3.741263 3.654529 4.677511 -2.0382802 -4.6962876 0.52345014 -0.82092714 -3.6276097 0.015078455 -2.1718223 5.6635184 2.8236392 -1.6841044 1.5779809 0.20147249 4.116484 1.3640635 1.5194802 -1.3346013 -0.6791928 5.1331005 3.7222366 -3.877973 -5.024152 1.1826062 -1.4983232 -3.45806 1.1032197 2.5311365 1.4800469 -3.135856 1.8630825 2.2072675 3.3819704 3.6794007 5.534628 1.4047015 -1.2578712 0.12706311 -0.60949844 3.1109593 1.9413772 1.503406 -0.08401742 -2.8533146 0.6403709 1.3379266 3.0150888 0.19079055 -0.4736613 1.7249615 -0.06744547 2.0254257 1.8191175 0.6390893 -1.07274 -0.18821098 -0.8677546 0.1827933 0.39533028 -2.156074 -0.7573075 3.203468 -0.07115562 -1.2074848 2.6882725 -2.0672214 3.3254642 -5.4557433 1.1363077 -2.0217042 2.9754357 -3.025938 2.1362908 2.6622386 2.6000476 -2.5856092 -2.5921485 2.7479367 0.24393827 3.6715264 -0.13775685 -2.7716901 -1.3080515 -0.72035456 2.122732 1.2822038 -0.600268 2.5835993 -0.8920912 -1.2985524 -0.20025994 -2.8397186 -0.6719872 3.857506 0.830265 -1.7231404 0.63811094 -0.3226633 -0.64890134 3.3678157 -1.349579 0.21957809 1.1083341 1.3993958 -2.8155932 0.3025356 -0.7863212 1.511214 2.2744875 1.6697414 -0.6970632 2.0062554 -1.7928237 -0.21885476 -1.2370266 0.7116494 2.1164663 4.025787 2.2223206 -0.84351337 -2.0699327 -0.21967614 -1.7809265 -3.2661924 1.0196704 0.60337067 1.4628762 2.6445227 0.9035422 0.06413258 -1.0845428 1.8726538 -0.9541574 4.175067 -0.23356453 3.8542912 -4.6985707 -0.8283752 -6.533795 -1.0993354 -0.31368387 1.7435842 2.150467 |
118,987,295 | 1,2-dihexadec-9-enoyl-sn-glycero-3-cytidine 5'-diphosphate is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as hexadec-9-enoyl. It has a role as a Mycoplasma genitalium metabolite. | 7.3099957 20.937164 3.788547 -10.149239 4.63231 -23.164297 -7.680104 14.163866 -1.4922161 11.694322 16.519527 -17.820524 1.0285854 4.8766227 -0.091290124 -9.320859 5.715542 10.185384 -32.833496 7.691578 -12.158994 -11.147999 -7.2794547 -21.649702 -12.812625 11.433007 -1.1854773 22.499363 -11.408866 -16.232262 1.0246804 -6.8244843 -1.1135875 14.687845 25.015709 10.105498 -4.5801024 25.556969 -1.5924146 6.042188 -7.656507 -8.105719 -4.3415027 -9.257239 -24.211405 1.2375172 0.14511189 6.873964 -2.6569118 14.072498 21.596556 4.8957253 14.6709585 12.629359 15.226348 -14.275457 -1.9182612 -3.656602 -6.3272486 -10.281153 0.73445463 -20.79771 4.9805093 26.328758 3.6681352 1.8419667 2.69388 -0.47956663 12.209651 -5.6030045 3.2966762 2.1686199 -18.95368 13.12849 -4.043369 2.5276513 -14.2869625 19.81886 6.1666346 6.627771 -12.660303 -7.817884 0.5285716 13.882548 1.5278115 -0.8067956 12.697946 9.156584 26.32199 -17.718502 2.2331777 4.992338 14.419883 -1.6182065 -4.734906 -2.6460183 11.6047125 -2.562497 11.826452 8.572346 12.723853 8.9051075 -17.871729 -2.5999258 -11.888467 7.2593975 6.3429155 -1.22388 8.517415 22.870518 -14.115114 4.6012096 -18.159924 -5.134545 11.697628 -0.8566551 -7.391527 6.6210027 18.41676 19.019619 27.909657 3.0307648 -19.729471 -1.6186612 14.927509 -36.74374 27.454674 27.66635 -2.9089048 23.566845 21.452322 -7.9152894 -16.525053 16.094198 29.772717 -3.7571082 12.945221 5.9430337 31.133417 12.32871 -9.630223 -0.76481223 1.686268 11.839023 32.567074 -30.447048 -10.145338 31.60184 -25.125826 3.7728949 13.39481 0.5536539 -26.71973 4.1411605 -9.301189 11.283838 19.882992 26.529339 35.54854 -9.878347 -25.437817 3.6656685 -20.838829 -14.214022 15.9349785 -5.3480954 28.994413 20.266796 -15.640073 10.148015 13.189938 17.386934 5.6219597 -0.5318299 -4.207211 -2.8136706 32.951263 10.594686 -14.30264 -14.473334 -1.6171825 2.715171 -11.904096 -0.3873282 17.060877 5.9110575 -1.9293032 -3.3800983 9.746711 8.681269 10.776129 24.697992 0.39113033 -2.0895078 -2.1479716 8.490375 6.9080067 7.440623 4.0840273 2.9992492 -13.848108 -5.845805 10.864919 13.119367 9.34814 -7.208353 1.7961998 -4.323481 6.7286577 7.8900604 -5.8702974 1.6313647 6.5542035 -11.59028 -0.7174725 3.234479 -7.733678 0.05651337 21.15073 -8.849929 -8.836367 1.7122067 -12.991779 11.910997 -34.998566 -1.5575144 -14.668624 -1.4028237 -7.0920367 7.726305 6.015851 9.906051 -7.109222 -8.038249 -0.9710146 1.0948243 28.488262 -3.1053734 -12.807683 -6.3041277 -0.6265091 -7.0317264 1.7891822 -6.1033235 8.959867 3.9523509 3.0768094 -7.402635 -6.362855 13.926345 15.710624 2.6247084 -0.19811757 3.6621943 6.4801693 2.5100982 10.730385 -22.649233 -15.129886 -6.9083457 1.4299767 -11.456598 -3.683909 -6.0080028 12.2360935 -3.3097184 4.9550867 -6.9752436 14.159094 -6.322738 -7.7608647 -1.8362614 7.285773 -0.28856224 13.823837 28.05922 -4.202582 -14.641563 13.169211 -3.3811371 -4.895751 -5.232028 -9.643211 -2.4923549 18.40372 1.171605 2.6912575 -11.825186 14.691839 8.567691 14.735957 -0.8736617 20.14979 -5.477247 9.982676 -16.17931 4.153714 1.3249694 7.028016 11.963295 |
71,627,161 | (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA. | 10.554989 23.965612 8.031678 -12.575851 5.9088736 -27.36033 -8.019353 17.665213 -2.1253426 18.526606 25.610851 -18.485786 1.5049882 6.6590557 6.3167267 -13.770273 7.7447705 4.934945 -38.283615 12.614318 -22.113138 -19.91229 -17.468369 -24.455418 -19.897934 13.4421835 5.7096562 25.479643 -12.027107 -19.706127 -1.2025437 -7.879568 -0.27312595 18.46621 27.675686 13.979153 2.3086264 28.203934 -0.8870988 11.189696 -13.000779 -8.7849865 -4.8970027 -9.148438 -24.243032 3.2763803 7.3274775 1.1442817 -6.606212 11.299245 29.22385 3.3176818 19.467543 15.237333 21.200306 -10.792753 1.918861 -2.0885324 -8.3566885 -14.485008 5.452742 -19.617022 7.6191626 22.208492 0.82300705 -0.13069311 8.65328 1.5570362 9.293476 -5.102763 3.5201325 5.415306 -21.999762 9.498065 -2.8284788 4.2544003 -20.716734 13.001181 9.242314 7.42889 -12.072508 -11.18597 0.08106096 15.461235 5.044187 -2.6599824 11.702531 8.791195 24.184725 -15.256057 -1.959231 3.636466 13.399217 1.2125752 -9.640018 -0.6555928 14.9913645 -1.4562749 7.636487 8.063805 13.47595 10.075838 -14.904494 -2.1616635 -10.7250595 1.370635 0.85183644 -2.1398258 12.280943 28.31348 -21.97213 -2.151466 -21.226976 -5.5153627 15.052137 2.0969112 -7.6273947 5.649778 18.727467 20.487064 30.801266 -2.4659226 -23.644194 -0.67611104 18.68604 -38.507084 35.56376 26.55589 -4.5244093 28.63146 21.599579 -7.7019296 -20.611828 20.91024 30.646595 -1.2832122 11.926362 0.24877672 36.080242 17.604456 -3.660138 -5.7872105 5.8607187 20.589884 33.805096 -34.774467 -7.649229 34.384636 -28.10815 1.9160991 14.7847 0.34933925 -29.40746 2.9182627 -8.716951 6.9637375 18.687336 27.313635 34.25629 -12.784382 -22.297817 7.322711 -22.061712 -15.785579 17.22344 -10.812748 27.796566 20.647652 -21.605667 4.5146537 7.842742 18.245314 10.617272 -4.2986655 1.0719552 -5.643039 33.578934 12.577533 -6.3016706 -12.230413 2.871363 1.8855836 -10.958842 -3.3086228 17.867748 2.9475794 -6.907325 -3.5842416 7.1852374 6.5275745 15.938169 22.259089 2.107864 -4.051868 -6.6441627 8.123389 6.929955 1.2354449 2.09538 0.26529795 -12.131174 -10.048477 13.335906 17.53413 5.4377584 -2.225615 3.6426764 -5.7420025 14.7338705 11.473295 -1.5079736 4.0728273 6.797075 -5.249136 1.98489 7.87461 -5.473586 1.2477322 18.54459 -3.6940622 -5.483907 0.90997154 -14.5754385 10.333121 -30.916838 -6.068159 -10.039537 -1.3742081 -4.370279 3.0539923 1.9390416 14.305505 -8.136205 -11.712325 3.8775685 2.3487256 27.430563 -6.8884277 -8.197173 -7.851173 5.9759383 -1.9034224 0.1818411 -9.18263 12.72946 2.7383811 2.6431577 -6.1191916 -6.9499874 9.095732 21.195097 8.630761 4.391842 1.1040188 0.35328656 3.758781 12.719263 -21.903576 -12.265101 -10.0034 2.563531 -13.323034 -5.2627354 -7.233506 9.806002 -2.8997672 9.531008 -0.5947804 16.86459 -9.020561 -5.427836 4.10238 15.217829 2.3622906 19.833193 15.68207 -2.502315 -13.005798 7.1342645 -0.82707906 -3.433931 -2.6263492 -11.624017 0.7702184 19.45947 -1.8705993 1.5590603 -11.157612 13.511973 1.1056402 21.779512 2.5001967 18.03212 -6.7097106 8.205083 -18.540121 0.99077344 9.644269 7.3668547 10.406335 |
9,547,705 | Bisnorcholic acid is a bile acid that is 24-dinor-5beta-cholan-22-oic acid bearing three hydroxy substituents at positions 3alpha, 7alpha and 12alpha. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a bile acid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 12alpha-hydroxy steroid. | 6.209763 5.9120603 -1.4043621 -2.4270082 -4.33658 -8.95347 -3.664986 0.6341258 3.1516337 8.269032 5.336749 -7.138243 -2.8201244 9.468771 1.5259562 2.7332556 10.464519 -3.5599303 -12.637518 7.1497173 -7.222643 -10.84158 -7.4704456 -2.3137877 -9.896604 3.195177 2.8618693 13.977635 -0.20377377 -6.818832 1.1173137 2.1070385 -0.8347936 8.127044 12.651216 -0.15898292 -2.3616152 5.345119 -5.3904433 0.97722113 -8.349561 1.8545871 9.166685 -0.20702326 -3.1883833 -1.9552742 3.1146166 0.13342029 -1.7283831 7.8768234 5.6913886 -4.7866583 6.512835 -2.4893951 5.285145 6.049642 -0.6145549 7.798263 -1.8370761 -0.99856913 7.118138 -7.6150265 -1.8097405 12.326376 -6.101492 -3.428899 3.469348 6.9018664 1.5773281 -5.928474 -4.9191966 5.003781 -8.037409 0.9085597 3.9107738 -6.612452 -6.0052214 8.126843 3.1974778 4.433133 -4.41262 -2.785147 -1.9252955 8.670082 2.1492112 -8.936124 5.534801 -3.5444055 11.5732 -4.3420935 4.6637163 -1.9653269 -3.159838 3.067691 -3.514583 5.0574875 0.64322245 1.0087694 -4.6268015 -4.3997536 2.6796997 -7.5913887 -9.775204 0.13518864 8.741006 4.2116117 -9.61987 -5.5717564 -6.626343 8.313448 -9.268887 1.6638001 7.9172473 -0.77329266 8.228526 -7.9801507 -0.39945322 1.9661133 7.2432566 7.363208 3.7808058 2.8196685 -6.258383 -2.9091392 6.7565484 -11.399639 11.561599 5.2913227 -7.874629 7.3311896 3.207961 3.8671222 -10.98016 4.49182 10.697572 1.9676027 6.383488 2.8508117 9.325746 8.533968 -6.6537743 1.4710913 1.3571262 3.8369014 4.5961127 -3.58429 -8.440261 7.4472027 -6.0078797 1.0899904 -0.7647038 -1.1265574 -7.880619 1.4946482 4.5885715 -1.7644758 10.051961 5.2183876 8.151982 -4.146265 -10.464167 0.6634239 -7.1748533 -3.5766609 -12.314748 -3.1291492 13.323409 4.185635 -8.022794 -3.9865706 -0.64068687 5.128779 2.6213028 2.4425619 -3.2432764 -2.7327306 3.3781095 11.649535 -2.6572797 2.2413807 -3.135036 4.624647 -8.43291 1.3445153 4.81487 -0.011127323 -0.5721651 -3.8076298 3.785273 3.4344487 8.506984 7.547933 5.375855 -6.5442 2.9229321 4.592574 6.2701726 1.3813875 2.8560963 4.6791487 4.2384644 2.479125 6.1382117 7.6378255 5.0262766 4.5301323 3.5252519 -0.9285918 2.6665616 6.9016657 2.6012092 -1.5753382 -7.6140246 -5.071476 1.0623313 4.5432386 1.0405837 -3.763485 -0.2826738 -1.8626289 2.8910048 -7.0163393 -3.5009732 2.712597 -0.43019104 -8.611719 -7.4903836 2.1580565 -0.07261889 6.075506 2.314917 -0.2977991 2.813372 2.1064804 0.66308486 3.417275 5.996815 1.0539373 -2.3470094 -8.564046 -7.0340347 -1.0187173 -4.3413033 3.444648 -3.211397 -1.1756264 -1.9514813 3.5860937 -2.565994 -7.0156617 4.6245866 1.485872 -5.1050143 3.8926396 1.3153453 8.572928 5.1818786 -5.888054 -0.8492837 4.7838926 -6.624185 0.5880971 -3.5496426 0.71545696 -4.3193393 -4.0229607 3.1608634 -3.129048 6.1532693 -1.4588025 -1.6618536 -1.5705715 -2.9975927 4.512501 10.350809 1.4044997 -1.3652798 -4.3922925 -2.4103267 -5.7499413 -6.4566374 -3.9581242 3.2689328 0.58425194 1.1269548 -9.752982 -11.649189 -2.9978502 10.122302 3.606529 2.2571626 -5.239115 15.0675535 -0.35041553 -4.8516417 -13.138132 1.3522617 -3.1361291 4.166033 5.109522 |
9,020 | Sodium succinate (anhydrous) is a sodium salt that is the disodium salt of succinic acid. The hexahydrate form is used as an ingredient of topical preparations for the treatment of cataract. It contains a succinate(2-). | 0.7401777 0.7770019 1.348099 -2.2755222 -2.8985074 -3.0706427 -0.08677578 1.5853053 -0.8513733 1.557374 2.052445 -1.1074753 0.011560552 -1.4018054 -1.284345 -3.5427837 -0.09106371 -0.11127924 -2.3499186 0.8278706 -3.47421 -2.9095683 -1.8729992 -2.4538558 -0.685653 1.7689443 1.4550192 1.6502215 -0.5023931 -3.7345164 -2.7968824 -4.1497607 1.02481 2.7718563 1.6823411 1.0392156 0.389071 2.6914375 0.2835091 5.4914136 -2.1711078 -1.5530481 0.55216455 -0.06384146 -2.4285085 2.13208 0.16680183 0.1318188 -2.243843 0.15678579 3.87641 0.21624921 2.4384701 3.5017703 2.1338558 0.8109949 1.4316826 -1.4210708 -1.1313552 0.09879438 1.5015106 -1.2242516 0.03191878 0.08813974 -0.797014 0.49485257 1.7768737 -0.37722272 1.761964 -1.3733994 2.0722308 2.151391 -3.6085048 -1.379684 -3.1444561 -1.368932 -1.5769079 -1.0306144 -0.15132964 0.6408435 -0.8982412 -4.174221 -1.8346869 0.321244 0.564444 -0.92455053 -1.5623379 3.9133568 -0.7422733 0.86722577 -0.76146215 1.4877708 -0.94008434 1.1631415 -1.4814711 1.5008153 1.8313632 -0.3688118 -0.4051073 -0.99638975 1.5981969 -1.2746937 -1.8369752 -2.1219804 -3.194114 -0.39863855 -0.8924308 -1.268415 0.9918253 1.4673439 -1.826875 0.2160109 -1.9050575 -0.058714017 0.5008936 0.7146636 1.5698225 -1.3924229 0.33753315 1.2628338 3.8140059 -2.1497836 -1.3408301 -1.4327829 -0.73056614 -1.8947498 2.0862424 2.5558178 0.17824763 0.43475604 1.8140318 -1.0891498 -1.6047853 -0.24929035 1.5016767 0.52877647 1.3310401 -1.1609244 5.270193 -0.04992103 -0.69132394 -0.18418992 0.32464403 3.3172033 3.5835376 -3.0837283 -0.54306227 1.9424326 0.5438713 0.45541653 0.21674141 0.19585456 -4.317897 -1.358812 0.19056955 -0.08490588 3.7475142 0.78864324 2.1759331 0.07181024 -4.7823443 1.5516075 -0.62824696 -2.2767458 1.1047161 -4.052225 2.370417 1.852354 -2.6307771 2.004013 0.7786947 0.7233319 0.40462184 0.68530464 0.9783617 -0.45922887 2.7665963 2.2110379 0.41236395 -2.9641445 2.8458734 -0.3965273 -2.2039213 1.5443922 0.5700497 -0.36718404 -2.5766447 1.7957131 0.7640433 2.1290495 3.1633987 4.293749 0.22613649 0.28518096 -3.5793407 0.92170084 2.3726645 1.6214718 0.061948262 -1.492568 -3.4566 -0.40424055 1.858031 4.206496 -1.3794852 -1.3711133 1.4774367 1.4257966 1.7565671 2.1171565 -1.389295 0.40682364 -0.22644033 -0.96929467 3.2988791 -1.8826576 -3.2348242 -2.0201123 1.5532643 1.3825581 0.6644536 0.19794118 -2.3225815 2.773728 -3.8506615 -1.0799522 1.1914101 0.961641 -2.027563 -0.32731533 0.06207005 0.81473243 -2.4472027 -0.4815242 1.5127423 -0.10010424 3.00215 -1.2292248 -0.2815994 0.2488088 2.5332816 -0.4251001 -2.0678065 -0.91322565 2.1792693 -1.589269 0.5041528 2.1250212 -1.7341567 0.30962455 3.42228 1.2394321 -0.89590406 1.4230676 -0.5091772 -0.10145418 2.6607754 -1.4853697 0.29641238 -1.6721728 2.200203 -2.369562 1.634115 -0.07020434 -0.38579327 1.3271494 -0.19823466 -0.38725293 2.6525314 -1.4737117 -0.73109466 1.3679768 5.352315 4.635921 1.7634814 1.2610654 2.4677973 -0.2293273 -2.4795523 -0.7345982 -1.5542383 -0.10052499 -1.1736056 -2.3495638 3.3405652 -0.37972096 0.28623602 -0.93558 1.4582725 0.11718845 6.856074 0.74367183 2.6184487 -1.6948122 -0.68574005 -2.563945 -0.7694196 0.70133936 5.010752 0.53620815 |
86,289,500 | Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-Galp is a branched amino tetrasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide. | -4.708388 11.354997 6.1761675 -0.82453066 0.8704306 -32.012135 3.7928343 -1.4802134 19.577864 6.9001517 -1.3312409 -8.095665 -16.292341 12.085204 8.587955 -3.8585732 9.141599 -14.123526 -39.000557 18.05481 -9.464872 -24.436453 -17.609808 -7.470718 -14.601883 3.9294624 3.4225576 9.746741 2.990694 -9.430673 4.045652 -2.7348297 4.6717143 14.091814 27.956398 -0.42256886 -8.486999 16.112326 3.3416216 0.013972826 -18.082848 6.1124 -3.4550495 1.533562 -4.580552 -0.15091121 -1.7289875 11.220744 -1.264285 34.010498 11.167075 -5.0873833 16.34863 1.3821874 24.733126 0.8632414 -6.8329277 15.921592 -6.1505594 -3.0427265 6.867566 -11.744255 1.4459037 8.9256115 -9.784117 -0.39650154 6.872481 7.348965 -1.6856375 -12.79048 1.0185542 7.302254 -16.481682 7.2656145 0.45065176 -11.053586 -27.284224 18.183653 -1.2347672 3.9977772 -15.137591 -11.290182 -8.52296 4.7795467 8.713711 -3.5005958 14.606107 3.5924225 12.300788 -5.6059036 -2.1803656 -0.6875059 -1.0196803 4.9846044 -2.8357654 -7.867947 13.357892 5.329529 0.8670891 -6.2605 15.562379 -1.9691713 -21.83577 -0.5412486 15.731395 7.1359997 -1.856324 2.6284306 2.4493423 7.3481236 -12.119488 10.3696165 6.98205 -3.5317538 23.40972 -15.788526 -6.5948815 8.4206 16.574911 12.693064 15.001799 5.559158 -18.185516 -6.0329423 10.139355 -31.39297 25.979792 12.480594 -20.68453 12.740431 -0.48112828 6.547733 -19.816341 26.40786 34.2071 7.4330125 8.427318 -5.8030286 24.303486 22.215014 -13.58076 -0.21418771 6.1074224 6.4677944 34.71614 -10.941163 -12.857958 25.57081 -20.74857 3.4745858 14.299988 6.7573123 -15.362856 6.462208 -0.31575963 8.92504 29.645653 15.443491 31.17447 -7.547617 -29.030571 2.2756937 -13.507438 -0.6524346 9.179696 -3.9119344 44.967724 12.334062 -17.44027 -0.62391186 13.076535 18.565289 12.601469 -3.3289354 -5.3216224 1.2081423 19.620934 19.811417 -4.7783585 -2.728772 -17.84041 3.5631473 -15.954646 0.06965767 1.2688065 -6.714398 4.92285 -12.987372 5.554069 -1.7276454 10.400495 8.679072 4.0315123 11.050081 1.7700703 11.51711 2.7757387 1.524026 3.4781091 3.677622 2.1585863 -2.077729 8.9308 21.715569 8.562852 -1.2632536 -4.2128296 1.3105713 -0.48644286 12.885811 3.4627962 -4.127188 -12.538791 -6.450064 -8.737846 13.310068 -2.8428679 0.8708167 7.231108 -10.158463 -3.8243816 -2.307681 -0.44485438 15.319196 -6.41711 -15.923667 -15.511036 4.6627293 7.8391356 7.2431993 0.4656586 4.1012783 4.784076 3.0323296 -4.4698434 1.860168 17.364563 -1.404367 -22.23297 -10.0588045 -5.947539 -2.4271262 -1.6334641 -3.3799145 13.745669 4.404279 2.844082 -11.31085 -4.0451307 -4.2740035 5.6897655 5.3258677 -10.954536 9.934387 11.022849 13.718211 0.13429023 -23.461031 -10.398255 6.931236 -12.365915 -9.63567 3.8663135 -1.7336295 3.0257769 -6.2079186 11.444432 8.50535 16.061779 -2.8048036 1.8186638 0.2770467 1.5818881 1.333458 24.348572 22.361044 -2.496172 -10.758009 11.457048 10.488952 0.55531216 -5.080989 3.707115 0.83222294 15.597942 -14.300953 -9.9178915 -7.052225 19.819029 5.911315 6.968553 -9.619914 27.791296 -2.7730505 6.504493 -23.765976 -3.7772293 -6.468582 12.936656 5.8982186 |
75,277,391 | N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid is an L-glutamic acid derivative obtained by replacement of one of the amino hydrogens of L-glutamic acid has been replaced by a (2S)-2-amino-2-carboxyethyl group. It has a role as a bacterial metabolite. It is a L-glutamic acid derivative and a tricarboxylic acid. It is a conjugate acid of a N-[(2S)-2-amino-2-carboxyethyl]-L-glutamate(2-). | -0.94614446 3.6374795 -1.6168289 -4.596788 -1.0515703 -5.22816 0.6247803 3.567313 -2.683776 0.31717393 2.3277998 -6.4273195 0.13519427 -1.6173396 -1.5152755 -2.6044345 -0.4487017 -0.6874591 -6.776473 3.4383476 -4.1768637 -5.0204268 -2.0996435 -5.176422 -1.870267 2.278222 2.16845 1.9700102 -3.0394516 -5.2532043 -0.6366486 -1.9835114 2.10936 5.3585625 1.9344615 4.4090567 -1.080889 4.204347 0.83217365 6.26375 -3.269864 0.53984797 -1.3644243 -1.6220695 -6.229281 1.0322385 -0.31748736 1.7475034 -2.5409505 4.7356124 3.3560812 2.0527828 -0.11493914 3.4132838 3.2835562 0.62661606 1.6171601 1.1522285 0.42861193 -2.2937937 -0.36026275 -3.9770944 4.475406 4.984969 -3.9865844 2.8955915 3.4635134 1.6303022 1.0342926 1.108733 2.748269 4.069811 -4.452726 0.46939218 -2.7139087 -1.2174127 -2.6423814 0.99425024 0.4943543 4.30423 -4.954578 -3.487878 -1.061357 3.6839657 2.9580147 -3.667938 -1.6920218 3.7876854 3.8373642 -0.0021081567 -1.1017787 0.12977956 -0.07467495 3.7498698 -0.17581935 1.906771 0.64179254 -1.7231675 -2.7124982 1.0141621 2.5455182 0.35922986 -3.7603915 -3.4768453 -1.5036443 -1.2392583 -2.7970815 0.48590314 -0.85088664 2.3568304 -2.4307644 -2.3608477 -4.0485606 0.18648791 0.03850214 -1.6310484 2.2428453 3.47964 0.94302106 4.495788 0.90702486 0.65757596 -4.2527866 -1.4965664 0.70610476 -2.8248167 5.6867085 6.073734 -2.88812 0.020021275 5.4274445 0.6777718 -3.5573804 3.041331 4.8592052 -0.6998809 -2.056364 0.23919587 10.348945 -0.54116744 -1.3941727 -0.61690176 0.74194586 4.3649697 6.948787 -8.206135 -3.2582893 4.0644736 -3.3294508 1.916874 1.8117366 -0.95866615 -5.1498075 2.1246104 0.051735476 1.9553081 6.81688 3.8494983 4.518792 -1.4598209 -6.33506 0.50047076 -1.9585763 -3.9472504 1.3142371 -4.877419 7.953009 3.3832057 -2.3348792 0.2728922 -0.71168196 2.6053166 2.6911163 0.04555949 -0.7384215 -1.0209187 9.301414 4.991569 -6.127949 -6.920806 3.87542 -3.3456874 -5.796977 2.1508222 5.0479245 3.7830436 -2.0415385 -0.38048902 2.695551 3.048883 5.1079664 4.9602823 2.3815806 -3.2911284 -2.0676894 1.6718049 2.3265374 2.4160762 1.7523142 -2.4680321 -5.191446 -0.7941535 1.2771585 3.2358809 -0.9108168 -2.29471 2.599485 0.8752835 3.1492908 2.8583486 1.104935 1.6964682 0.29040903 -1.5736264 3.920903 0.37517866 -5.069329 -0.93802464 5.0316396 0.0381137 -0.92755705 2.856883 -4.3917418 4.197737 -7.9065757 0.44618273 -2.7526186 3.1358423 -4.277736 3.2466602 -0.026418231 3.051155 -4.9284215 -2.448685 1.0491691 1.0593576 3.82718 0.010492608 -1.9086071 -0.90783125 1.0916436 0.74687964 -0.809651 -0.3044496 1.5596676 -3.8390293 -1.2049158 -1.5021166 -3.1804333 1.1660249 5.4646287 2.3206987 -1.7847509 2.7307498 -2.5336945 -0.12655671 5.297288 -3.5079877 0.8726822 -0.26266196 0.632698 -4.8801355 -0.07014604 -0.5550631 0.7667335 1.3131498 4.5969815 0.044917017 3.7058816 -3.1984277 -2.2689846 0.7112265 2.7735636 3.3253698 4.743157 0.7826071 -1.7449386 -1.0985962 -1.61216 -1.5352879 -4.88842 -0.6103755 1.6455609 0.18925042 5.1413136 -1.6657076 0.6038388 0.9615491 3.9641764 -0.56133246 7.2814474 -3.136417 4.055228 -2.9374099 -1.8521048 -5.1356173 0.6909049 -0.07520325 4.6744785 2.9068594 |
443,496 | DTDP-4-dehydro-6-deoxy-D-galactose is a TDP sugar having 4-dehydro-6-deoxy-D-galactose as the sugar fragment. It derives from a dTDP-D-galactose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-D-galactose(2-). | 3.221189 13.350167 -2.3347523 1.218106 0.46225083 -15.88467 1.9899896 7.976248 13.38242 2.8130622 4.0097337 -7.1648784 -4.318621 16.405355 2.3958893 -1.7244879 8.123783 -1.5796115 -25.51507 12.471503 -8.337438 -14.812915 -11.230603 -3.4925187 -10.197529 0.10962053 -0.6790459 10.722468 -1.4558533 -8.454655 0.36523992 0.597916 5.015267 9.353858 16.20126 3.0421896 1.3641088 8.088759 -3.9011476 -3.9658265 -6.4250364 6.857003 -0.51956475 -6.386859 -7.86176 0.25432515 3.7078562 1.7034824 1.8814734 7.5819445 11.614785 -5.734648 7.271901 5.1961484 10.775821 -3.7384088 -4.538325 -1.429047 -8.495927 -2.9957676 2.9262 -2.9458609 3.5597155 9.237809 -6.300381 0.60727674 2.5391388 7.3720794 4.2391896 -3.7642457 1.943343 5.026536 -12.881076 4.5815473 1.2324419 -3.0656917 -15.06414 11.251066 5.2007294 5.913701 -6.0837717 -8.695466 1.8900985 3.4748566 -2.0085084 -2.6836936 11.546359 2.1121194 9.692376 -8.571773 -3.268564 0.055794135 3.0979934 1.9198613 -6.484756 1.1794621 10.184583 -0.41380095 3.497061 -3.0561109 5.412597 -0.3773242 -14.236382 -1.8195763 8.774167 0.37078658 2.0261214 -3.7343414 1.3319201 9.653655 -9.934441 -1.1422385 0.20035237 -1.373237 13.807889 -5.1779656 -0.90800226 -0.6279013 10.398501 6.2978578 9.863426 0.57905316 -18.688326 -3.856269 8.544604 -16.843603 18.528584 7.6695957 -5.254319 11.678271 5.4122868 3.9565406 -16.071583 13.464196 23.761185 2.7151027 12.728894 1.4759566 13.427547 17.537622 -0.3649759 -3.1210408 -1.4602077 6.5562744 20.185446 -5.995669 -5.1874332 18.34836 -13.315405 0.82589537 11.337368 3.4766736 -21.513178 0.10296044 -2.673586 4.0393696 17.483658 10.810563 11.9386 -8.303717 -11.178671 1.2430063 -18.81548 -1.0418841 3.816837 -8.095957 24.463047 7.70363 -11.983044 -4.6674104 7.220284 8.537641 10.021317 -4.581899 -2.2298532 -3.977867 14.547521 8.580991 4.9235826 6.444793 -5.9939294 1.216793 -7.2484283 -1.1256453 5.264331 -5.009954 1.0193688 -3.6367962 1.6316354 -4.3563776 7.697117 6.878751 3.6963303 -0.40404138 -2.4731584 7.2212048 2.3639822 -4.4179993 -4.7737794 1.9486368 -3.6476085 -6.9773574 6.8005176 11.470817 7.2682962 5.275731 0.07375339 -4.858942 5.067984 8.900108 5.868161 1.5442743 -4.732128 2.9879003 -2.8534975 5.748173 0.61531883 5.1123724 3.996283 -5.1536016 -5.1975026 -9.90001 -3.9730544 5.1258354 -6.274473 -11.038103 -6.3028364 -2.5094585 2.9156442 -4.4127426 1.6582603 6.246926 2.3507304 2.2509804 -5.9690447 -1.7159443 10.278705 -1.6787527 -5.7181215 -5.930735 -0.50184 -6.0496993 -5.6989737 -1.7705622 7.88806 -1.8828423 2.3378425 -3.7060509 -1.1454178 -3.5509849 6.3060675 5.2570868 -0.70565045 3.4975395 1.8227186 8.480593 0.49619174 -14.484215 -4.3236966 2.0658748 -5.7486725 -3.1014194 -4.256962 0.8932826 -0.53223145 -4.0031333 4.3162293 -0.15200096 2.9190679 -0.718421 3.5022597 2.3544164 3.4073787 -4.8313456 13.535086 7.747264 1.3269628 -8.44841 1.9835728 3.1401048 0.5250397 -7.9756975 -4.560316 2.9942877 5.9821496 -12.280642 -4.5207925 -4.9474735 9.072465 0.81623286 -1.0312124 -8.2123165 16.381485 -5.41679 0.66159797 -11.558718 -3.761949 -0.28645304 2.491594 6.0959797 |
65,280 | N-acetylsulfamethoxazole is a sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of isoxazoles and a sulfonamide. It derives from a sulfamethoxazole and a sulfanilamide. | -2.634886 3.1459146 -3.2082782 -4.6855397 1.9260812 -6.017603 -5.158801 3.9195786 -1.7999659 2.0469723 6.575012 -5.254716 0.9727344 5.106908 4.3488603 -4.833626 1.2031214 -1.5119238 -8.960314 4.116334 -5.653063 -3.5231533 -1.2662288 -4.762919 0.6144056 -1.6932896 1.5997164 4.708465 -4.310652 -5.10847 -0.40969548 -0.5147737 2.0996933 5.8614554 -0.51611847 6.471127 1.7076788 3.7948084 1.5387851 -0.6517074 -0.7072965 2.8923414 1.627986 -1.987144 -2.7811449 -2.032131 7.500814 -3.8378396 -1.851884 6.398259 5.6732745 1.2781186 5.092256 4.460865 0.64425325 0.28241968 -2.5819407 -0.70293754 -4.4684377 -1.5534145 3.0549018 -0.07214098 0.86742926 -0.4238962 -5.1152673 3.2376995 1.936127 1.7536626 -0.78944683 2.4548733 2.816939 -0.43867838 -3.941841 0.09620291 -4.279336 -0.34121713 -6.4989557 4.944331 7.888166 7.6725287 -0.31343275 -3.8454163 -0.027201815 2.8827507 -0.3202272 -1.6388397 -1.3954363 0.2938817 7.2531214 -1.7065052 -3.4640477 -4.5809546 -2.2314544 3.4109564 0.83958143 1.887504 5.2477226 -1.6586704 -4.8992424 2.3468554 -3.2833207 -3.2724416 -6.5318704 -0.47793317 2.633654 -0.5236266 -1.7428383 -4.648823 1.9534377 2.9661136 -8.6835 -0.94279724 -2.5130322 -3.2717507 4.3872066 -3.1074035 3.3046513 3.2363725 -0.3148639 8.858969 3.0975432 -2.0009272 -3.4444215 -4.027723 8.002335 -4.7557974 8.670589 3.3798509 -0.88948756 3.6419702 5.051463 1.4801025 -6.751606 5.0430045 5.813976 0.81177574 -0.92493445 -5.067082 5.283445 7.089313 -2.147503 -2.691492 -0.80839485 2.7259798 9.332606 -6.4306564 -3.9247022 4.3695445 -6.599666 -1.2927661 7.18414 -4.5945797 -6.695901 1.6021252 -0.5441967 -2.8913302 3.1869922 0.20410466 2.0493374 -5.587597 -2.147984 -1.6221783 -7.103892 -0.7048209 5.709837 -3.723375 7.494964 4.1033335 -4.899007 -3.1107106 1.967232 -0.67174053 6.242815 -0.48878962 2.0466292 -2.172703 6.6174526 4.188604 -3.8217864 -0.22523277 4.846652 1.7316356 -3.1609564 1.0005767 2.3341749 2.910376 -5.031029 3.4616816 -0.5898101 0.34043998 7.8542976 -0.69113886 0.65167886 -0.9853333 -2.5230455 -4.001727 2.1006572 -0.3870749 0.2659696 -1.8387647 -0.4042318 -9.806801 1.63309 4.854546 -1.3458812 3.8031418 1.106667 -0.9100855 6.215625 4.7658887 -2.8787448 6.573639 1.0555875 3.5332146 4.0516434 3.3370347 -1.8430172 2.7156885 -2.643618 -1.1597427 0.39450607 -6.4403205 -8.853143 -1.1255041 -3.7107053 -0.24400142 6.9190283 -1.6123266 2.7113347 -0.64115894 -1.2379324 9.188704 0.72399133 -3.446649 -1.0930673 1.9373069 -0.8811893 1.5516558 -0.2431271 -0.99344665 2.204353 -3.2865317 -3.515128 -1.1339425 -1.6256711 -1.275879 6.7860985 -1.4876457 -4.6665716 0.950393 0.95391643 5.542364 6.4304705 -0.2786318 -6.7238674 -0.5298939 3.647736 -2.0379448 1.3746452 -5.8582053 0.4465031 -2.987659 -2.383866 5.239173 -5.4186363 -0.72284555 -1.7542645 4.0274725 0.8775049 4.1940923 1.991492 -1.7301227 2.3387969 8.047044 9.089878 -5.670884 2.3234756 4.3177342 3.8982835 0.9439985 -7.9857087 -4.4645815 -1.1291566 7.9275265 6.372993 -4.0504613 3.8902411 -0.6429086 5.778442 -1.2921398 5.750896 -1.9722264 6.718579 -3.2258623 0.33227867 -5.5962315 -0.16701853 2.121641 1.5742074 2.522317 |
70,697,746 | N-methylfluvirucin A1 is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl group at positions 3 and 7 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has a role as a metabolite and an anthelminthic drug. It is an aminoglycoside, a lactam and a macrocycle. It derives from a fluvirucin A1. | 2.0642376 4.4976463 -2.0311778 -0.46005577 -2.572516 -5.8880143 -2.329999 -1.048442 2.300347 4.6604633 1.5995926 -3.5963807 -5.6619153 8.98641 0.45738685 1.8361993 8.440177 -3.222835 -14.3749 8.612372 -8.548633 -9.96718 -9.869637 -2.6121054 -8.70545 2.9157262 0.3248256 10.863731 1.0341213 -5.5854883 4.554408 0.64070475 -0.37357575 8.726775 15.628751 -1.7114698 -3.410345 5.6891675 -2.0786922 -1.7103374 -8.730674 4.1906796 4.1254597 0.103734374 -1.4368893 -4.0506425 1.6418201 1.4024074 0.20358677 12.5502825 6.109944 -3.2607439 6.1963615 -0.9193562 6.942867 3.700413 -0.7481375 8.093822 -5.600706 0.43302602 4.886212 -4.725493 1.0909402 10.279508 -2.9069667 -0.49752247 3.284334 5.856889 3.1262774 -6.4687715 -4.467635 4.0461073 -8.91265 -0.32575062 3.7251084 -6.8474913 -9.234008 12.93026 4.121899 5.055475 -9.319415 -4.2304854 -1.1207529 9.134096 5.851397 -7.8870163 7.261559 -5.5436835 14.218679 -6.541192 0.04000251 -0.6758429 -2.2924092 3.1873627 -4.6764345 5.032191 0.003124304 0.5539196 1.6853895 -2.8641124 5.3382 -8.03034 -12.104939 0.112561606 10.942873 4.620922 -4.5408063 -5.2734594 -5.301753 9.606601 -7.585642 1.2289629 2.7932086 -0.8219607 11.815148 -9.896017 -0.022514792 3.1356463 9.026617 6.7976804 3.1908307 3.322937 -7.760441 -2.9471438 9.321315 -16.69021 17.106577 4.378175 -6.738784 10.675926 4.6221457 2.0434747 -15.96502 13.4349 16.689695 2.370141 7.6565733 0.6353306 9.8670635 12.578036 -4.343217 -2.236071 0.04573655 5.525817 7.9082885 -2.4998755 -6.856107 14.187421 -9.221063 2.1558514 -0.6949934 3.433188 -9.581454 3.604927 1.3147578 -2.963513 12.931984 4.7835655 12.031009 -7.538242 -13.361078 0.7670532 -12.097296 -1.8869864 -1.894781 -4.8257384 17.643171 8.127679 -7.484718 -3.7478995 1.2851458 7.453919 4.3291473 -0.67670316 -4.013356 -1.9720795 1.43387 11.007304 -3.1515236 0.501868 -4.422034 3.6223886 -6.495026 1.0287838 4.5987315 -5.3230686 1.8160027 -2.9867415 2.6540577 1.6624621 6.4361587 6.939239 4.618353 -0.29266268 0.6507914 3.0308821 1.9925821 -0.2718635 1.9861553 4.5444126 4.8760123 -1.5123048 6.3857536 11.932613 4.0324736 5.245888 -0.36670467 0.5717178 -2.3085034 7.5362 2.1939452 -2.5546412 -2.8238688 -3.5418863 2.121412 5.827603 1.605115 -4.9524536 -3.9574356 -1.5710721 4.1211834 -5.622579 -1.7957672 1.671008 -2.5582147 -8.298334 -6.404343 -0.87700886 -0.03994585 3.6984181 -4.164058 -2.3178174 5.0360537 0.2978818 -0.26623052 2.7681708 5.3692083 1.3218222 -4.03112 -5.976237 -4.1769276 -4.9507236 -3.3416739 1.2072271 -0.5526136 0.010455102 3.891672 -0.79277277 -3.4157639 -4.3767037 6.4311132 2.732712 -0.62083393 6.7129097 0.31510252 8.1140585 5.474426 -11.893362 -2.544176 0.9238954 -9.472473 1.2272408 -6.333718 -1.9331434 -5.8053355 -3.0725267 2.188161 -0.38984323 11.382011 3.8616705 -0.07523681 -4.4385996 -1.2944559 0.81283695 9.985788 -1.7462411 -3.0829897 -5.5227976 0.61190313 -2.5349078 -8.131875 -6.739189 -0.9176037 4.232063 4.1188912 -9.928459 -8.475814 -5.2163296 10.84085 3.0259502 1.5240301 -6.1842284 14.869815 -2.2697017 -0.4041096 -13.802727 -0.4541296 -5.0757604 -0.19846198 6.5921826 |
135,398,624 | GDP-alpha-D-glucose(2-) is a GDP-D-glucose(2-) having alpha-configuration at the anomeric centre. It is a GDP-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a GDP-alpha-D-glucose. | 2.3927917 15.857375 3.2636602 -0.028787076 4.078596 -23.916613 -1.102454 8.409557 14.752045 5.361153 5.875322 -12.113837 -8.505002 15.254643 4.9616737 -5.0438704 4.4630237 -4.464527 -29.85407 12.337238 -12.260791 -15.718698 -16.284267 -6.2835546 -13.619471 2.4300802 -1.4647552 9.165776 -0.13880244 -9.685833 1.3540171 -0.081864625 4.4364223 10.097783 20.858742 1.7228544 -0.67029935 10.750815 2.2294111 -3.731618 -11.292984 3.6192904 -3.6995034 -4.1775556 -8.594612 1.7581943 3.626059 4.1134715 0.029115558 11.618154 14.491435 -4.9459724 9.79354 5.2181115 15.141544 -4.293175 -2.8533335 0.33617294 -9.386868 -5.705633 3.6421614 -6.359295 4.2890754 6.1640406 -6.2421823 0.19737376 3.9852676 5.3056126 1.4158858 -4.558732 2.063701 4.906324 -13.871259 3.4753869 -0.68595225 -1.9599849 -16.983433 13.00854 2.5318298 4.5957494 -5.958431 -11.031793 -1.728099 4.074295 0.02221211 -0.28323248 13.989806 6.019977 9.018881 -7.8784795 -2.8474245 -2.401124 2.2759566 -0.09911023 -5.96945 -1.5772233 11.51402 0.67190903 2.2512832 -1.8697331 7.5930834 2.4041965 -15.676765 -0.0344109 7.5480633 -0.22877494 4.5859165 0.34897855 3.9587104 10.205939 -11.524192 0.55973756 -0.20539972 -3.5241706 19.63146 -5.2450776 -2.389479 0.55385023 15.0406 9.544372 15.395771 -0.4877015 -23.266327 -2.348998 9.402639 -19.320923 22.980501 10.443941 -7.0675735 13.941046 3.9967675 3.7120023 -15.79043 15.546491 27.358864 4.438579 11.222808 -1.8373975 18.51543 16.97716 -2.077184 -4.033727 3.9185197 9.108908 24.888506 -7.3126726 -6.0832863 22.548592 -17.455765 1.9184464 14.373301 4.476387 -21.864311 -0.45168024 -1.9806168 6.004811 20.552317 13.411497 17.120972 -8.33914 -11.978947 1.3747159 -17.638046 -4.3417764 6.9112554 -10.457144 30.776123 8.060066 -11.089916 -1.9621966 7.836715 7.8152733 12.0332 -8.197311 -0.155554 -2.0277596 14.516912 7.222429 6.278362 2.9742305 -8.3145075 1.6042601 -6.543065 -4.3231864 6.8100533 -6.0440264 2.5522203 -6.182921 2.2565908 -5.7935224 12.662841 6.9164395 1.5285097 2.2710917 -6.0051947 6.8669896 0.6562245 -4.3298674 -3.4801822 -0.36844695 -1.7143062 -6.876845 8.582303 15.0992985 7.67476 4.501423 -0.54184353 -4.2219763 7.359284 11.383708 3.6651773 1.8551719 -5.749339 5.0756073 -3.9663823 9.481 1.4173698 5.881029 6.3059587 -5.500835 -3.8980343 -14.204078 -4.1554723 5.8517947 -7.4966097 -13.425698 -6.546556 -5.3423443 5.8092027 -2.775213 -1.583904 7.1108727 1.5665435 0.9482416 -2.889079 -0.13107099 15.072703 -2.2322793 -6.2501106 -5.357126 0.68385834 -7.480228 -5.0448422 -3.6300762 10.438562 0.47202307 2.6808388 -5.8587627 -0.3047906 -2.639807 7.1054754 5.401963 0.46887296 4.105897 4.9347324 12.040903 -1.3255013 -18.786497 -6.673993 -0.25714964 -6.0059967 -5.2584987 0.33172938 1.9352825 2.5557754 -4.5534987 5.008938 3.5939872 5.7464786 -1.0723219 1.3418523 6.128495 5.718617 -3.4988022 19.14946 11.363473 3.744208 -11.049299 3.6565888 5.3370495 5.072875 -8.812726 -3.6844907 -0.6796171 9.52618 -11.459031 -4.0856247 -8.163226 8.197014 -2.0360982 4.779052 -3.5535216 16.677542 -5.4585176 4.411065 -12.114152 -5.347392 0.68728834 4.0382714 5.911338 |
440,123 | Oleandomycin 2'-O-phosphate is the 2'-O-phospho derivative of oleandomycin. It derives from an oleandomycin. It is a conjugate acid of an oleandomycin 2'-O-phosphate(1-). | -2.5923028 9.696222 -4.454193 -0.019999176 -5.1894374 -19.338118 0.18521503 -0.52883166 12.451645 10.446818 4.669661 -4.896852 -12.166785 21.948498 8.203191 2.0203454 15.3450985 -6.7477546 -36.81145 16.991217 -11.283316 -26.002901 -16.798138 -0.5973354 -15.2841425 3.7071667 -3.8446136 16.565334 4.239997 -13.826154 8.702731 -1.3295078 -2.3751025 14.8184805 29.839146 -3.703133 -6.9318404 16.577978 -7.374646 -6.5624356 -14.549806 12.836811 2.4249916 -8.585352 -2.8170688 -10.311572 0.6535127 0.96114206 2.3568406 22.736116 13.388724 -12.67164 16.578735 -1.7322915 18.586872 6.3798003 -8.871317 12.453873 -11.136769 -0.33722818 4.9558244 -5.9923353 -0.06262827 25.174644 -9.588993 -1.6240368 8.338176 11.01495 6.0054083 -10.172348 -8.911153 3.718404 -22.480362 6.4697976 3.6720822 -7.7243624 -22.470879 19.55713 4.520129 11.843524 -17.199997 -2.4675546 0.6590101 8.667693 6.3275623 -7.883159 13.093741 -6.8372045 18.484884 -8.963747 -4.727051 3.9674888 -3.613254 1.6881133 -9.941699 1.766321 7.4996448 4.753715 10.205924 -9.783524 13.24516 -11.896332 -15.470161 1.0008651 15.042246 9.716969 -2.6869032 -12.566133 -5.563046 12.029078 -15.854666 4.60297 0.67764443 -5.376184 21.490597 -13.589729 -0.05651574 6.7718654 14.391618 8.064781 8.921484 7.410704 -14.241194 -2.0181925 14.501874 -32.07834 29.35136 8.060428 -16.292355 15.238357 5.9988303 4.3692346 -25.319662 24.474474 31.59952 6.7044015 11.813037 -0.96378326 17.426083 22.108059 -7.681638 -0.36713138 -4.4492717 2.928497 17.470537 -5.714142 -8.876423 21.478334 -21.41471 0.118008696 6.5980577 4.6074657 -20.034561 7.2032843 -2.0972311 -1.5567908 24.254759 8.9054 21.541441 -14.190385 -21.192617 3.4127765 -14.64952 1.697638 2.2422552 -3.6934478 36.06929 17.629026 -20.991331 -3.8528204 14.704336 20.4994 6.7883735 4.4954963 -9.026949 -7.2526317 9.87833 15.580653 -2.8852394 1.9224038 -14.274115 3.5382233 -14.557626 -0.6662461 2.6844997 -9.912265 -1.925356 -0.79152906 4.4172096 -2.8704078 8.099052 8.250888 6.0169206 5.901807 8.82358 1.0586721 4.948038 -2.650632 0.78583705 8.704171 3.812251 -1.6877943 8.950959 20.852365 8.811862 4.204998 -0.4164224 1.7179337 0.27273765 10.515623 4.474768 -4.4225883 -5.050212 -8.867858 -4.3117485 11.7396755 4.8405886 3.8749845 -0.9888618 -4.3647695 -3.487893 -11.585109 -0.2644028 8.940464 -5.809466 -16.097326 -13.433355 3.0846756 5.1858582 2.4877791 3.5821176 4.6233916 5.6301203 0.7119352 -4.1802835 2.962682 8.646706 -2.9939284 -15.994167 -12.036598 -6.8940253 -1.8112847 -5.8674006 0.5599073 5.6781187 -0.8404889 2.9208937 -4.778059 -2.6893044 -15.151895 9.773922 1.088993 -5.991928 13.490151 6.418587 11.973976 5.099371 -19.207584 -3.8148348 7.350802 -15.7742605 -0.49780908 -7.7304277 -3.6002426 -2.476884 -2.8716793 6.0330877 0.100713626 13.209034 2.3606489 1.4389361 -7.565781 2.5853024 -2.385161 18.287788 4.0658555 -3.1892383 -6.428054 2.464585 2.5463774 -10.61332 -9.7076025 -1.2534256 12.390532 4.3808293 -16.23272 -8.882056 -8.204302 16.599081 4.350901 -0.33315292 -14.984605 24.800821 -2.7630746 -2.782859 -23.791174 -2.876119 -6.098684 3.9573684 10.076844 |
5,497,113 | Arachidonoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of arachidononic acid. It is an unsaturated fatty acyl-CoA, an arachidonoyl bioconjugate, a bioconjugate and an arachidonic acid. It is a conjugate acid of an arachidonoyl-CoA(4-). | 8.528086 25.724478 5.3271337 -9.660295 5.7741394 -26.902525 -7.4174733 15.244816 -2.0605097 18.633139 24.387907 -17.482891 3.0539424 10.209429 7.44343 -10.106271 12.063074 4.478465 -40.64345 15.398831 -18.463448 -17.289753 -17.622301 -22.06368 -19.710585 10.728002 5.36887 25.891096 -10.551563 -17.640953 0.09554633 -3.895781 0.60311294 18.22642 29.28521 13.04125 4.0783844 25.15011 0.2909705 6.7040005 -9.6788845 -6.928134 -6.8173113 -9.052127 -24.99006 2.5942526 7.276761 1.5860035 -4.4388623 12.639885 25.811125 4.254165 17.822653 15.491311 19.432499 -9.870518 1.0085598 0.05549138 -7.477113 -16.519867 4.9020977 -19.27339 10.155173 26.032095 -2.3514254 -0.054304622 6.7678137 1.1579168 9.152921 -4.4263215 4.000119 5.273984 -23.489744 10.314821 -1.0390699 6.290524 -19.522434 16.209307 9.235263 7.7949204 -10.9169235 -7.8485537 1.880754 17.881512 3.1890745 -2.9018772 10.863056 5.550509 23.965635 -17.569948 -2.555383 0.6464045 14.539794 0.898728 -7.8481526 -1.8345222 13.568716 -1.7030247 7.943405 6.3994765 12.978576 10.070429 -15.721556 -2.33721 -7.0804543 2.7325406 1.4836254 0.90794104 11.511485 27.01591 -21.023743 -2.792988 -20.446304 -6.8240495 12.063235 -0.69814044 -9.639676 8.181282 18.217146 20.288973 28.031012 -0.7514244 -20.805271 0.568473 18.687237 -36.088337 34.64588 24.889158 -8.275124 29.30335 20.470518 -5.643155 -20.568298 20.802721 32.82485 -3.5478568 10.561855 0.2151754 34.57001 20.118155 -3.6360145 -5.090702 7.450348 19.370514 33.0446 -33.894386 -10.038255 33.386578 -30.204527 3.0525491 14.9760685 -1.4469163 -31.068178 6.10015 -9.805608 7.2026653 18.786598 26.887104 34.64493 -14.745724 -22.062323 5.8563647 -22.991291 -13.082909 16.263475 -9.374763 30.544996 19.812275 -17.70798 2.2966993 6.9719477 16.772532 11.60614 -3.4124122 1.483125 -3.906589 32.819138 10.527269 -7.7625346 -7.154424 1.4350245 -0.21818745 -9.313305 -1.9854487 21.510674 3.6568305 -4.4462185 -6.289446 6.1055207 3.4253132 16.037603 19.51147 4.1602697 -6.4804516 -2.1153588 12.506521 7.476368 -0.14295442 2.2806334 0.5428512 -7.431144 -8.628397 13.974809 14.672219 5.9749026 -0.84753174 2.6596565 -7.910715 13.7344675 10.422105 0.8204044 7.237443 6.569224 -4.4943323 4.4563127 8.648951 -4.0284243 2.615147 17.176445 -5.281748 -7.139817 -0.4700991 -12.777072 10.8892 -28.83684 -5.4256277 -12.645143 -0.3605546 -1.8360982 2.161274 4.082545 13.262586 -7.4012427 -9.360623 1.1587411 2.3123105 25.577885 -6.222313 -9.951024 -10.185003 3.4336696 -0.9073446 0.170479 -6.644575 11.087213 2.1807394 -0.41457534 -8.609809 -6.9254303 9.66925 20.903137 8.83786 4.326807 2.3395076 1.5111867 3.4524689 12.104314 -22.492588 -12.966292 -7.4740863 0.5651951 -12.650046 -8.1936 -5.7627726 8.3625555 -2.2769108 14.277637 -0.9661069 15.579067 -8.228274 -4.467028 4.061461 11.986961 -0.8223883 19.076681 16.6741 -4.233932 -11.183563 6.958868 -1.9941751 -4.0404453 -0.8226857 -11.164534 2.4559548 17.85375 -2.7607927 1.2317369 -11.019478 14.414833 1.4153298 16.918612 -3.0260189 18.54835 -6.198817 6.556307 -17.221188 0.18074706 9.321599 6.512057 8.130871 |
15,376 | Vincamine is a vinca alkaloid, an alkaloid ester, an organic heteropentacyclic compound, a methyl ester and a hemiaminal. It has a role as an antihypertensive agent, a vasodilator agent and a metabolite. It derives from an eburnamenine. | 5.460202 8.234486 -0.8909687 -3.9422863 -4.2100964 -4.2381024 -8.890114 -0.40688822 -3.167051 3.6008477 8.20847 -6.1451364 -1.0583252 11.419819 0.8481721 0.066783026 11.188334 1.9162698 -6.8145523 6.547261 -3.222221 -0.6574626 -6.2668056 -3.8978548 -2.6915452 -1.8526428 -1.0532917 10.392367 -2.6879017 -3.8888052 0.6508378 -2.0580785 0.11145593 5.6588454 4.677786 -0.79571366 0.25860187 5.188013 -1.5151113 -1.4930965 -4.683948 3.0625565 6.962689 -3.9623942 -0.07074249 -2.0608964 3.1683702 -3.3444371 -1.5664241 0.5116252 6.0816207 -4.1818886 0.84961224 2.2260265 -3.4201894 4.0176864 -3.8240478 -0.28528678 -6.1048107 -1.4759395 4.0877585 -2.8061845 -4.1511927 10.808975 -1.3994007 -0.86307406 -1.5505894 1.7460967 0.81688493 1.2756771 -3.6793091 0.6317271 -2.6649094 -1.600507 3.0706239 -2.408205 -0.89354897 12.505982 6.3143463 8.32652 -1.7669927 -5.1748023 -0.7709782 7.4917173 1.2304696 -6.375036 1.4003042 -3.6796243 12.686043 -5.0375805 2.0211093 -2.4539478 -3.2593827 1.4177054 -3.192323 8.374327 -3.598262 0.68265945 -5.074068 0.3823929 -0.36172482 -8.256607 -7.52222 -1.2497982 4.0469046 3.1352696 0.56437707 -8.410082 -3.2947814 6.5411797 -1.4832621 -0.6946957 -1.223166 -1.0510851 11.6524515 -5.090182 0.19738603 0.010728873 4.615765 5.101697 0.36849624 0.98995715 -6.499864 1.4013519 9.382001 -9.53474 7.460614 5.3303456 2.3997045 6.3724804 3.0375233 0.4550863 -12.672713 5.9182267 10.048064 3.90287 1.7370567 0.029258758 4.6681056 6.5635595 -3.1615129 -0.07464877 0.5118779 2.9092884 5.1651316 -3.4548337 -6.168112 6.1632824 -2.2714999 2.5158508 1.3988407 -0.46404076 -9.612372 1.4568136 -0.7973272 0.388169 3.1407342 3.4901805 4.857958 -5.3696613 -5.547377 -1.6108462 -8.135205 -4.1695623 -2.7054296 -4.4970617 12.801814 4.558993 -6.152915 -2.068213 -0.8505533 2.2189398 4.7122145 -1.2391738 0.36260736 -0.36107922 1.0884851 4.2165284 -4.7831445 2.1357038 3.0533772 0.9676888 -6.22221 0.6290646 5.2515407 -2.6694999 -5.058033 4.478155 -1.7219777 2.3845782 7.9640584 0.32309097 2.547354 -4.7157507 -2.7183225 -0.121164024 5.8668737 -2.3422956 0.3658042 2.686943 5.481335 -2.222959 1.8881036 4.114936 4.771801 4.220842 4.6499662 -1.3593245 3.9948008 6.6553354 0.19612268 1.2312393 -0.6865922 -1.7124795 6.219264 0.30050936 0.2881479 -2.8674483 -1.1500988 2.3967443 6.1886783 -7.851583 -3.267094 -4.3656826 -6.0787582 -3.690164 2.051116 -2.873322 1.0335647 0.1589883 2.3764536 1.6101689 3.0862813 -1.416376 0.43078503 2.3297482 -1.3763329 1.3512164 -1.6156101 -4.450248 0.0805702 -6.6501174 -6.796788 0.8594794 -5.452613 -3.8515642 1.5500097 3.6866438 -4.568094 -0.23449996 4.8611326 3.726168 4.8607183 -1.8496867 -1.6195148 3.0231128 2.7374234 -4.773285 1.5465658 -6.41264 -4.7308955 -1.4935389 -6.603705 2.715273 -6.2305408 -3.130072 -3.1036284 -1.4929948 3.3929348 2.3933032 2.3371065 -2.9612937 -0.51269335 10.243641 9.060301 -3.8208952 -0.659752 2.2844226 -4.9633017 -4.4850645 -11.532907 -5.511872 -8.228896 4.3531466 1.8974555 -4.216764 0.08868399 -1.2621253 4.618935 -0.08688851 3.243578 -1.1472574 12.944643 -2.070548 0.6553198 -7.529173 1.2448862 -2.402246 1.0858504 7.112606 |
71,073 | 1,2-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 4 and 5. It is a member of 1,2-benzoxazoles and a mancude organic heterobicyclic parent. | -0.9736661 2.7120183 -0.7397008 -1.503081 1.1409171 -2.8677669 -4.561929 2.2554126 -1.7731358 1.5331559 2.701225 -2.3569214 0.02115208 3.775442 2.668542 -2.0489297 0.9002161 0.41715997 -4.205456 1.6087108 -2.3692863 -0.24896216 0.0047691762 -2.0371592 0.1728932 -0.52249694 -1.2406255 2.3689916 -1.0248778 -2.110331 -0.30911756 -0.13471693 1.6873457 0.931922 -0.4379334 1.5296404 2.2376022 1.2442803 0.4053192 -0.6432568 -1.4712152 1.2815819 0.8112339 -1.4992274 -0.7644018 -1.0165627 4.0845895 -2.0332448 -0.5269308 1.3357397 2.7181556 -0.10377069 1.8153629 0.9206805 -1.3236713 -0.17462303 -1.8722783 -2.4621994 -2.9665143 0.2757389 -0.14636695 -0.54642683 -0.04253274 0.6203936 -0.7455131 0.749816 -1.005319 0.06560546 -0.3981763 1.0871937 -0.35988817 0.6718235 -0.8521813 0.44892633 -1.0952761 0.2820405 -2.2931864 3.175514 2.4513977 3.0184124 1.5271266 -0.8404421 1.4619801 -0.040987276 -1.3635964 -0.22540241 1.1467459 -1.2047825 3.1526556 -0.88579863 -1.1960723 -3.7349927 -0.6758938 0.06548545 0.34328675 0.014907412 -0.4341854 0.3024707 -2.6353106 0.361587 -2.294552 -1.9369547 -1.771273 -1.1724752 1.7300718 0.6262432 0.8068593 -2.0851407 0.90934193 -0.26991335 -1.4127009 -1.0843908 -1.5750946 -1.3593825 3.3512774 -1.9902109 1.2586403 0.7632625 0.84233904 3.2126517 1.02605 -0.34517163 -2.8895173 -0.9744925 4.110292 -3.0914178 2.270062 2.3057475 0.22740687 0.18916965 2.0331337 0.79326093 -2.9765203 1.0724268 3.3920007 1.759664 -1.265085 -3.6656227 -0.12234258 3.125986 -0.688849 -0.41384214 0.12736556 2.7863326 4.608414 -2.4390154 -0.21178436 0.658886 -3.7181327 0.16566683 4.938132 -2.6426008 -5.3371916 1.1114894 -1.5399089 -0.5282375 0.7422426 -0.10691169 0.34560353 -4.246771 0.25112337 -0.66041917 -2.2823062 -1.1671779 3.1765976 -1.468542 4.407695 1.4703685 -0.7164389 -1.6435107 -0.1807737 -1.7188134 3.4143069 -0.79777557 1.7842982 -1.4639821 1.8322179 -0.8065383 -2.1359777 0.42546603 3.156161 -0.40125266 -2.2342625 -0.9732649 2.1685405 0.78344417 -3.4999535 1.5607677 -1.3895142 -0.30125237 4.4509 -1.5999974 -1.1989994 -0.9268514 -2.5961132 -1.8897591 0.87280697 -0.2743407 -0.6305051 -0.5523621 1.2879539 -4.6171303 0.21087226 2.0591373 -0.10864723 1.2855141 0.24187489 -0.8999491 3.4483075 2.1853762 -0.56140727 3.3277009 0.98908675 1.6809404 2.2552595 1.5393996 -0.423115 2.2390757 -1.4358627 -1.4957736 1.2125117 -5.153436 -3.4472337 -2.528112 -2.9575229 0.2221812 3.7023888 -1.686546 1.4555668 -1.7006435 0.093204364 4.481554 1.674499 -1.1092083 -1.1476085 0.19437961 -1.4183115 1.3199239 0.79558504 -0.44701752 0.56681603 -3.1772978 -2.9568088 -0.26326433 -0.01557293 -0.8647114 2.5433078 0.18150884 -3.0332904 0.77265155 0.5504407 2.7890491 3.0205464 -1.1470091 -2.3708086 0.669122 1.9049274 -1.752899 0.08200161 -3.8527253 -0.89887273 -0.92482346 -2.2852283 2.671204 -2.9698908 -0.9938922 -2.3461473 0.2608996 0.2814707 3.2627592 1.4514554 -1.0151125 1.1693273 3.930027 5.513156 -2.225748 1.7770853 2.7519097 -0.21283387 -0.0061898082 -2.6949453 -3.2214994 -1.408292 4.18039 1.7414005 -1.4027574 1.9236628 -0.9090656 2.155538 -0.4901081 1.07848 0.92363274 2.5890496 -1.1683849 1.1216081 -1.676719 0.5440777 0.45729822 0.019668603 1.5453113 |
135,193 | N(gamma)-nitro-L-arginine methyl ester hydrochloride is a hydrochloride obtained by combining N(gamma)-nitro-L-arginine methyl ester with one equivalent of hydrochloric acid. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It contains a N(gamma)-nitro-L-arginine methyl ester(1+). | 1.1760226 5.089974 -2.435433 -3.6096144 1.0200479 -5.8090887 -4.962147 1.8602433 -3.9667702 3.9880695 5.742669 -8.287376 0.60677254 -1.8354976 -1.541015 -2.4593499 -0.46580064 -1.0216645 -8.087481 3.7631493 -3.4358494 -2.3062632 -2.0221236 -4.310213 -3.1434917 0.765987 -0.51571 3.051848 -4.040436 -5.1764536 -0.46690825 -1.1283544 0.541143 4.298612 2.2003098 1.4042797 -4.646375 5.00195 1.9777151 4.320574 -2.9354086 -0.82842016 -3.3846495 0.6449896 -4.395726 -0.6810106 -0.047255497 -1.8244414 -3.7169764 1.9180784 3.680543 -0.44348973 0.74318415 2.4040065 3.0955575 -0.6423182 0.5901057 -1.020646 -3.4552202 -2.3891304 0.5914571 -3.5498784 3.4427152 3.9200733 -0.97170454 3.0440946 3.4099996 3.6221275 -0.5886479 1.9792397 1.6279101 0.87978303 -5.0737033 1.8284079 -2.9487784 -2.506081 -2.3862612 1.5126061 3.1932015 5.4370027 -5.509875 -4.535512 -4.757529 4.9573216 2.5177398 -3.9759305 -0.2900137 2.6479948 5.486665 0.87634987 -1.2346734 2.2513359 -1.606875 2.8581166 -2.1700175 0.90759134 1.7001672 -3.8284016 0.43600106 2.4363153 2.5960863 2.3291347 -3.0014703 -1.9583639 -0.8196328 -1.1031655 1.8658502 -2.6525745 0.34778607 3.3753014 -4.9652267 0.25582576 -4.282833 1.65155 2.508335 -1.5532541 -0.018549256 0.1999467 1.0514631 3.0195386 3.0334618 -0.93766546 -4.477779 -2.3505793 1.9050986 -3.440315 6.3550925 5.491848 0.677971 1.7960039 4.465819 -2.900468 -2.0504477 5.235942 0.7235024 -2.0546885 0.011003748 -1.1084471 7.054188 -0.17568627 -0.500108 -1.2526909 0.9026979 2.2894816 7.2009735 -4.7878766 -2.7180927 7.614002 -4.573237 0.5097354 2.653984 -0.13808452 -1.5312878 0.103572264 -0.2893884 2.1649547 4.515363 4.109794 3.86246 -0.14838816 -5.640831 0.0026001353 -3.168574 -2.2332897 3.546531 -4.1486425 7.7840495 4.7656302 -3.8465002 -1.7377913 0.17343514 3.3963616 1.5930587 -0.34795508 1.9879096 -2.1148138 9.273663 4.669146 -5.9621267 -7.0850215 2.751104 -0.7547321 -3.851887 -2.003973 3.735231 3.1855772 -3.7180493 0.32628387 3.9759722 3.0745375 6.0663633 5.5235868 0.5279215 -2.6771767 -5.9263835 1.1225622 2.6138937 0.6897514 1.8315288 -1.3380657 -5.5153127 -4.156426 2.3401542 3.7197437 1.1223065 -2.2090666 2.6331682 2.1086051 3.8958554 3.9744468 -2.2179408 2.3911157 0.94055194 -1.1876568 1.2980306 0.9361007 -2.600719 0.4637233 2.5259852 0.6190921 0.14112614 -0.7910419 -2.0601606 0.93042207 -7.703438 0.69172156 1.1127429 -3.431898 -3.776357 1.5171317 -0.6005975 3.6050591 -4.073756 -1.5525757 1.6063081 4.161051 1.1391754 -0.06499532 0.69150263 -0.6791847 2.9251542 -1.5995911 -0.6258648 -0.06144414 -0.19770315 -2.3883185 2.7244606 -0.90225226 -1.6725742 3.5042388 2.4968777 1.9303734 1.3238939 1.5945855 -2.2779818 1.6793733 2.9658496 -5.96833 0.90050375 -1.9919964 2.023152 -4.1103396 -0.21433218 -0.7595741 3.09806 -0.41837755 0.47962922 3.7697818 3.6233501 -0.064643584 -3.3442924 -0.11541179 4.583275 3.1027765 4.316409 -1.328121 1.6656591 -0.009517916 1.91482 -0.34228694 -5.287642 -3.7906585 -2.607091 0.025315642 6.006175 -1.5735053 2.8843005 -0.33752123 0.7594715 -1.5062248 6.7467175 -0.59343886 3.2688105 -2.9588983 2.341556 -4.233295 0.6741497 1.5719417 2.8308198 3.4249704 |
5,509 | Tolmetin is a monocarboxylic acid that is (1-methylpyrrol-2-yl)acetic acid substituted at position 5 on the pyrrole ring by a 4-methylbenzoyl group. Used in the form of its sodium salt dihydrate as a nonselective nonsteroidal anti-inflammatory drug. It has a role as a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a member of pyrroles, a monocarboxylic acid and an aromatic ketone. It is a conjugate acid of a tolmetin(1-). | -1.4961339 3.4843068 -2.833316 -3.36995 -0.25781205 -6.093005 -3.5250728 5.2178335 -2.5828466 1.904568 3.411415 -7.375329 1.8533216 6.2175994 1.6879328 -3.1464703 3.2423618 0.80750406 -6.4017253 3.6358318 -4.0202456 -1.7839226 -0.4276682 -6.6671543 1.5811547 -1.0108342 0.46303797 6.26274 -3.6669178 -5.811937 -1.2832754 -2.2700384 3.631494 4.0614667 -0.97448087 5.1140084 3.6251578 2.2912025 -0.49099463 3.1399918 -2.212768 2.9985955 1.9720052 -3.9445887 -4.1075735 -0.82880425 6.3951635 -2.6321578 -0.22674571 2.255307 5.433471 -0.34467766 2.9646997 3.9421217 -1.2853302 -1.9803575 -2.2784617 -6.0248947 -3.7317681 -0.57588613 0.37893358 -1.3972476 -0.25277963 1.4278141 -3.0197668 2.1400971 -0.69258624 1.157203 -0.43270493 2.1972501 1.6923631 1.5022509 -2.1940737 0.19528717 -2.1901515 -1.739438 -4.406487 2.5575814 5.964988 6.075859 2.0700655 -4.4236646 0.7523562 1.1494626 -1.0628486 -1.497866 0.78492945 0.11423263 4.313113 -2.3878076 -2.9941607 -3.0755744 1.4341995 1.6413131 0.47174492 2.520007 1.310187 -0.74238324 -5.6660337 -0.50197065 -2.324672 -3.8644772 -5.4034166 -1.9847021 1.5147022 0.4205084 0.46955836 -3.7061377 0.27665025 2.7232373 -1.0453379 -2.2378843 -4.7148824 -3.5920274 4.3718657 -2.8939188 5.488535 2.629024 0.6338951 4.8773923 0.546265 -1.4777069 -3.060542 -0.93851674 4.473271 -4.2008333 5.090451 4.984893 0.75693727 2.1707036 5.7271776 1.4440821 -7.252117 2.1597955 4.9312153 2.120346 -1.25662 -2.005697 4.59027 4.875579 -1.5428101 -0.3349349 -0.7513019 2.8836155 8.417214 -6.4249773 -2.0505826 2.9537044 -5.1310306 1.9162487 6.5274024 -4.781838 -10.883075 0.8838047 -1.528336 -1.3540363 3.4448752 1.8350662 2.9199488 -5.3597317 -3.3471878 -0.52312434 -4.388427 -2.9609587 3.8047922 -4.7957206 8.977148 4.3612537 -4.2454305 -1.8476768 0.44709152 -0.19182071 6.7992616 1.1013166 1.9162602 -2.53599 4.729062 2.5397885 -3.8416445 -0.45416316 8.201641 -1.2456989 -4.189888 -1.1871315 3.794139 -0.62149036 -6.969646 3.2653341 -1.6097807 1.677568 8.334635 -0.96910006 -0.32579598 -1.8001895 -4.181304 -0.97359854 1.8506615 -0.06749052 -0.07523355 -0.4979177 -0.99765956 -6.940877 -0.08129653 2.2379305 -0.58174485 2.0838664 2.9559782 -2.1307328 6.285195 3.7353854 -0.1988363 5.7753572 2.6008592 2.048655 4.3946533 1.295145 -3.0559287 1.7640103 0.35060874 -3.0164309 1.9184613 -5.4773564 -7.861782 -0.94224095 -7.114928 1.7018372 4.6824656 -1.3509284 -0.15233657 -2.7540143 2.7610216 7.6292167 -0.66472673 -3.0462062 -1.0086449 0.2978827 -0.6755103 0.4866316 -0.043638267 0.3182533 1.062247 -3.657948 -4.120499 0.91440815 -0.9331833 -4.163558 3.7313628 1.7815714 -5.2636247 1.4542742 3.8110487 5.670804 2.6473393 -1.001059 -4.804985 0.110942826 3.9181902 -2.2074764 0.09854163 -6.5555224 0.11208421 -3.803094 -4.5596843 2.2236226 -6.1215334 0.7001756 -1.1411098 0.47975236 0.6341156 2.6965091 1.5061179 -1.5222511 2.461242 7.42207 7.0602083 -4.6161785 1.447951 4.3265834 -2.510015 -0.78268564 -7.2693768 -2.9630523 -3.3175192 4.343287 2.0149415 -2.9379232 3.3676758 0.063595355 3.6195593 -1.1623944 4.0075407 0.13626361 6.2615647 -4.1249695 0.22192906 -4.8315797 1.3968751 1.821215 2.6700478 4.261977 |
164,623 | 2-hydroxy-3-methylpentanoic acid is a branched-chain fatty acid that is 3-methylpentanoic acid carrying a hydroxy substitutent at position 2. It is a branched-chain fatty acid, a short-chain fatty acid and a 2-hydroxy fatty acid. It is a conjugate acid of a 2-hydroxy-3-methylpentanoate. | 0.026892833 2.1160748 -0.20821792 -1.881176 -2.3987145 -3.618537 -1.3465381 -0.13976784 -2.1007652 0.4276135 2.6881833 -4.558318 0.5290366 0.9667726 -0.6749305 -0.44619122 -0.6201439 -0.9983096 -4.3223205 1.9262667 -3.1165302 -2.6587424 -0.25979245 -2.8298297 -2.1361105 0.53591406 0.60874206 2.6572008 -1.2902315 -2.1103609 0.40935123 -2.4845564 -1.3403064 2.855681 2.5082 2.2870266 -1.2980926 1.7812207 -0.25273243 2.8175824 -1.3678542 -0.19952913 -1.307499 -1.3777566 -2.356567 -0.38239658 0.1569902 0.73625493 -0.600733 3.3465095 2.431891 1.0528302 -0.10753423 1.9334413 1.5379806 0.43689966 0.9064375 1.066967 -0.5765194 -1.4126294 -0.92978036 -3.5573535 1.763245 4.3245687 -0.74470925 0.6949917 2.6527958 1.2309904 -0.31139147 0.24097782 0.13429625 2.3917232 -2.5534046 -0.84459156 -0.8294782 -0.8045357 -1.9555774 1.2264526 0.30723155 2.0101216 -1.8279003 -0.357125 -0.6380755 2.668157 1.3779047 -2.5259783 0.042906553 0.87912637 3.9813714 -0.34788397 -0.043566056 -0.7539481 -0.38294804 0.93816185 0.09215981 3.0079873 0.051000997 1.1948721 -1.6367202 0.14432111 1.4045708 -0.56726915 -1.8109947 -1.6368383 -0.24520811 -0.90164655 -2.0952632 1.617677 -1.1547976 1.4329671 -0.8854823 -2.7838018 -2.7117474 -0.4187375 0.2629375 -0.1795905 0.07451473 2.8529556 1.4407288 2.045621 0.99103856 0.9727307 -1.8662162 -0.16025417 0.9655696 -1.9532704 3.2451565 3.8235183 -0.7910682 0.041422844 3.4470487 0.28625065 -3.1318028 1.7107109 2.434253 -0.38801628 -0.3894441 0.58890104 4.983936 -0.4303642 -1.9009643 -0.3097706 -1.414175 1.725752 3.279999 -4.7017508 -1.043849 0.86481845 -0.25842604 0.58567005 -1.1139655 -0.532878 -4.122881 1.1467867 1.0796618 -0.16373138 2.3303547 1.9727097 2.4902878 -0.98642904 -2.7077298 0.681938 -0.41288543 -2.6227438 0.504331 -0.7924423 4.0301347 1.6553738 -1.7198318 0.3498028 -0.66349703 3.616618 0.51525575 0.8583061 -1.9625286 -0.39679676 4.363588 4.0918336 -3.030952 -4.649784 0.9935845 -0.65043235 -3.0554712 1.38447 2.3712475 0.4271675 -1.7085348 0.7127446 1.7260844 2.3623722 1.6700578 2.9643958 0.95983136 -1.6209271 1.0323671 -0.047932893 1.9732805 1.0580353 0.14196217 -0.711076 -0.4264518 0.7948997 1.2291838 1.833607 -0.11093894 -0.81259584 1.0852945 0.3512217 1.8400983 1.2184286 1.4921285 -0.83551264 0.46934992 0.4112479 1.2734683 1.3023047 -2.273126 -0.765194 1.7885072 -0.5654998 -1.024361 0.32804513 -1.3449486 1.9022086 -4.6714253 0.4483993 -1.4309297 1.8318372 -2.1818213 1.9915849 1.2646898 1.8817394 -1.5108508 -1.3319447 2.3092463 -0.3930603 1.2822882 -0.5857884 -1.5678828 -1.0448097 -1.2668413 1.1079333 1.563156 0.017012209 1.4933207 -0.8871739 -0.9119824 -1.1471738 -2.095477 -0.003780201 2.2278523 1.0450397 -1.2248049 1.4580364 -0.4715777 -0.76737267 1.1102164 -0.041542925 -0.094188206 1.0645804 0.7699651 -1.4752097 -1.0214123 -0.5488528 0.20776626 1.3731896 1.9195974 -0.2435626 2.349383 -1.7718712 0.8995345 -1.6649048 -0.69575286 0.5380626 2.7432904 0.89961886 -0.13403177 -0.66765416 0.38215283 -1.0243483 -1.9039509 0.8667444 0.31902683 2.016028 3.4108078 0.3353157 -0.22735786 0.3190081 1.59035 0.57603693 3.4366908 -0.55736244 2.6245666 -3.7293077 -1.5228274 -3.4984894 -1.4243485 -0.194914 1.2428725 1.4550947 |
122,391,273 | 2-aminoethyl beta-D-glucosiduronic acid is a beta-D-glucoside that is the 2-aminoethyl glycoside of the monosaccharide derivative beta-D-glucopyranuronic acid. It is a beta-D-glucoside and a monosaccharide derivative. | -0.9408481 3.9906328 0.6565596 -0.4144379 1.1856599 -9.963681 0.01568921 0.519127 4.7553153 1.6445374 -1.5089457 -2.6893024 -5.028913 1.8622183 0.536783 -0.36616078 2.0694418 -2.9427493 -10.833483 4.9068184 -3.149685 -6.7733793 -4.7564173 -3.9599137 -3.7265513 1.8648113 0.23986591 2.665429 -0.09779855 -2.4726555 0.34995997 -0.06002899 2.1983876 5.082082 7.693933 1.3454615 -2.3766356 5.1869507 1.1420835 1.3803499 -5.1685505 1.1997551 -1.0770799 0.4942254 -2.7698743 0.08249887 -0.6957281 2.8054068 -0.95905226 9.399004 2.4306955 -0.87192243 3.5907235 0.32389984 5.905968 0.7466807 -0.77707005 3.0906043 -0.85055697 -2.0624053 0.78283 -3.1798284 2.0312753 3.000002 -3.4863377 0.79225445 1.9951571 2.1077297 -0.6596562 -1.9939873 1.1984594 3.254312 -5.055422 1.5024728 -0.79499984 -3.3935196 -7.5365725 5.816839 0.07381153 2.9913259 -4.9469285 -4.479583 -2.108035 2.6996415 2.8420227 -1.8277831 2.7092078 2.3478808 4.6021886 -1.7045817 -1.1253856 -0.26731753 -1.4290246 2.133422 -1.5992092 -2.5584903 3.0176847 0.45351398 0.4334101 -0.6465974 4.1051903 -0.11173183 -5.3715444 -0.45723963 3.8277981 1.7166606 -0.4719533 -0.28406754 0.5099742 2.6690128 -4.019936 1.7985661 0.5815376 -0.96648324 6.360725 -4.9585447 -0.96204925 3.094154 4.4601293 4.1958485 4.445266 1.5018681 -6.1490097 -2.26944 1.7869393 -9.087881 8.12442 4.3882084 -6.1071415 4.161696 1.4192647 0.6032789 -4.5604043 7.123115 10.343879 2.366119 2.1554601 -0.35226253 8.972175 5.9140034 -3.5940166 0.0075024664 1.7051566 2.3936489 10.256909 -5.433751 -4.9948564 8.542218 -6.7123065 1.8639667 5.199222 1.5830313 -2.672955 1.1935803 -1.0372925 4.1568103 9.727345 4.168064 8.792496 -2.7514381 -9.166358 0.34884202 -3.9205036 -1.0884625 2.9356124 -2.1686876 14.004388 4.0486574 -4.583985 0.093977645 4.183476 4.9853435 3.8799028 -1.5452847 -0.813012 -0.21758305 7.3637905 5.799027 -3.7298434 -2.2839503 -3.4723434 0.18063621 -6.222139 -1.0332605 2.4480214 -0.25642455 1.2892174 -3.749424 1.3442895 -0.1135145 5.5647917 3.5355053 1.6261251 2.2982166 -0.94193375 3.1850176 1.4019607 2.010373 1.4580032 -0.12070544 -1.820246 -0.9658373 3.138201 6.797035 1.6288311 -0.7010899 -1.0021515 1.1914603 -0.27390403 3.8380485 0.14594045 -0.91160226 -3.1349077 -2.6666458 -0.5706642 4.0355897 -2.2156515 -0.87073874 2.1861808 -2.2153406 -1.0739235 -0.84984565 -1.3309448 4.4590745 -3.6113558 -4.914538 -4.8557196 1.2666063 1.298527 1.4240286 0.15065606 2.2638874 -0.22518723 0.657637 -0.9925979 1.9284081 6.074383 0.20989598 -5.3046546 -2.3246264 -1.5317662 -1.0711681 -1.0134476 0.5140072 4.0686884 -0.44215393 1.1627549 -2.5625942 -1.08077 -1.0609499 2.9601557 1.287822 -2.7227538 3.2130487 3.0266316 3.6665258 1.3822238 -8.453865 -1.9992287 1.3120112 -2.5812502 -2.8269858 0.80380696 -0.3262887 2.0231261 -2.152103 4.314534 1.4232812 3.9714606 -0.9028517 -1.3903947 1.557779 1.8965671 0.7643335 7.058168 6.9154615 -1.1486986 -3.9277422 1.8154526 2.7243319 0.1281232 -2.8316772 1.3167533 -1.5075048 5.179612 -4.499348 -1.9410843 -1.3725717 5.128657 1.4170109 3.3748662 -3.443526 7.9855733 -1.3170136 1.7557641 -7.4710093 -0.7114899 -2.2676451 3.9248128 2.4867535 |
24,865,463 | 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-distearoyl-sn-glycerol is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both stearoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae. | 3.4494116 14.347482 8.011657 -12.733431 5.0703025 -25.066366 -4.362068 9.853165 1.1503246 7.7963343 8.863923 -18.206804 -5.237144 -1.2055445 -0.114151664 -9.038482 1.2877097 4.9706125 -35.685635 6.7111983 -13.684969 -16.957829 -6.42596 -27.262161 -12.453923 15.608432 1.5257607 18.584677 -9.53478 -14.326728 3.4920502 -9.954269 0.2723311 16.82082 25.684015 9.8630295 -13.268958 33.55756 -1.3947792 13.132702 -15.185509 -13.441606 -2.892405 -4.244692 -20.527027 -1.1545624 -5.7830915 11.756556 -1.9497885 29.131393 18.793194 5.2338862 17.197052 9.50057 21.353731 -12.528898 0.52739054 3.628019 -1.8507605 -5.883287 -1.629963 -25.994701 1.8220494 26.951258 6.9936633 0.6909181 1.2965142 0.25025213 6.61893 -9.430019 -0.46433067 0.8479012 -15.016596 16.065634 -3.3837192 -4.1203313 -14.859572 20.746025 -0.030108884 5.294502 -18.91285 -9.569693 -3.1050355 14.109504 8.223993 -1.1216184 14.896031 9.408406 27.789576 -15.434984 4.7173 10.864064 10.253979 -0.30290312 0.88322407 -6.6235514 11.655016 1.3770816 11.230965 11.079425 17.25114 8.227614 -19.205618 -1.3447734 -10.032212 13.114024 4.6187205 3.077878 7.2992406 20.196903 -12.452068 15.063486 -10.389319 -4.8206825 14.254089 -7.59696 -7.1185393 10.079092 19.899837 21.346428 28.949234 8.703064 -22.987438 -5.3094683 11.044581 -42.891438 24.979967 25.61379 -5.825703 18.42428 20.219656 -10.001809 -15.243853 19.871973 30.804224 0.30174112 13.3029375 4.5416684 34.72276 10.021362 -19.62548 2.6270888 2.8190513 10.501334 38.449596 -32.77331 -15.916149 32.483486 -24.568497 5.3623085 15.334584 3.7345645 -18.537119 7.578263 -11.431036 13.54143 25.660816 27.460804 42.788666 -5.306919 -32.895092 4.746165 -16.83143 -14.900205 18.727041 0.3471694 34.78027 23.037876 -16.180689 14.497602 15.716047 24.40789 2.54943 -0.83259606 -6.9330964 -0.20047195 34.98143 17.933773 -25.687899 -24.725565 -5.9734173 4.2532935 -17.202093 3.0300367 14.436831 5.6236672 -0.35050595 -4.902476 11.443227 14.873618 9.608424 28.357033 -3.2634602 4.418662 -0.650941 7.425072 3.009088 14.93386 10.997943 4.6457634 -13.73767 -2.9512055 10.754581 17.482916 7.637038 -15.483917 -0.98830646 1.5582137 -1.3674347 9.034336 -7.006366 -4.5508585 3.3777437 -20.64062 -4.638825 5.7418313 -15.168889 -2.9419065 21.90331 -11.887408 -8.310755 9.416291 -10.609551 16.415745 -36.57342 -3.3927176 -17.364302 2.5998352 -8.2923155 15.903434 2.0826979 6.0649257 -8.204056 -8.7570715 -0.4157903 2.9966414 32.662098 1.0809218 -19.10793 -2.375877 -4.792149 -8.22186 5.45552 -6.0240793 13.509252 7.8782043 6.1788735 -10.79831 -8.103361 12.248943 12.856985 0.2471199 -7.977541 6.4506993 9.404919 2.7150304 10.5842285 -26.79467 -18.340075 -4.760749 -2.8468401 -15.164618 2.617208 -8.994467 13.478753 -5.1739907 5.9400163 -9.379261 20.223274 -7.4279532 -10.077153 -5.8915935 4.087477 5.3877697 14.292681 34.20702 -9.083732 -15.250536 19.829391 -2.4377515 -7.4572973 -6.209852 -5.0886397 -5.544533 23.814135 1.7203815 -0.95965546 -7.62167 20.684923 12.709567 18.730719 0.85627705 26.424467 -0.96984524 12.02607 -24.652836 9.102968 -5.126289 14.143304 13.775861 |
396,685 | Ma'ilione is a sesquiterpenoid isolated from the marine red algae, Laurencia scoparia. It has a role as an algal metabolite and a marine metabolite. It is an organobromine compound, a spiro compound, an olefinic compound, a sesquiterpenoid and a secondary alcohol. | 3.1546626 3.7756882 -3.2937517 0.58361053 -4.4997783 -1.8963187 -3.050745 -0.37773275 0.4905269 6.3353457 4.1961174 -3.2056818 -0.7052982 8.748708 2.5387776 0.005602032 8.429451 -1.3973006 -7.3776507 3.2043118 -4.1249804 -6.5615134 -4.840805 0.8753021 -3.944984 0.5356408 -1.7921265 8.5956745 1.1813147 -3.3300564 -0.5731915 -0.555418 -0.016411811 3.7175732 6.574871 -0.97464144 -1.0778031 2.1478727 -1.7995353 -1.9983928 -2.824807 1.0274885 7.3253703 -3.9392476 -0.92771566 -2.7896004 1.6832699 -1.9062164 -1.9662834 2.255851 5.088501 -3.4656487 3.5865998 2.4605572 0.3967357 5.6652603 -1.0619237 2.7359614 -1.0687244 -0.26476336 4.5614376 -1.9149338 -3.2680485 5.28542 -1.0915474 -1.4403253 2.5181766 2.9692743 0.4610253 -1.6354531 -1.6424489 1.681919 -3.6840591 -1.2028608 3.9028685 -2.5487545 -0.68063885 6.757466 4.2044725 3.47876 -1.4784876 -2.3281403 -0.75202584 5.774064 1.5338092 -3.7874203 1.8651562 -4.1885457 7.82605 -3.3924024 2.6922166 -1.5938832 -1.8735313 -0.24134748 -1.4961059 3.6780746 0.23196138 0.19837001 -3.417049 -2.0514138 1.1226559 -6.223504 -4.8072643 -0.8673303 4.5510664 2.871799 -2.4183538 -4.3946657 -1.8785865 5.1386 -5.1249886 0.7053757 1.11935 -0.36624807 4.19172 -2.2394214 -0.5888656 -2.620744 4.6868715 4.305375 0.7599206 0.56999946 -3.1170497 -1.4349703 5.425071 -6.3421044 4.2829204 1.6679434 -2.2817442 5.648023 1.8330487 -0.71600175 -7.3327613 0.53643817 7.2475367 2.853904 3.2599525 1.8887852 4.305612 5.4802346 -2.8327596 -0.5853137 0.41322833 3.774261 2.17058 -2.304508 -5.5866237 3.1203341 -3.1169586 -0.91983086 -1.6719518 -2.709872 -6.3852944 2.0092406 1.8228436 -1.7120394 3.1012921 3.165575 1.8187581 -2.93287 -1.2354203 1.7477 -3.8747697 -1.6406384 -4.854957 -0.95784235 5.7389607 1.9992099 -4.2363634 -2.0469475 -0.1905208 3.7588615 0.6004764 -0.61087924 0.74706733 -2.88619 0.27488437 2.5812662 -0.53262496 3.8015213 -0.059341505 3.3029516 -4.214937 -1.5136561 3.7116232 -0.59902894 -6.846908 2.6118462 1.0458632 1.2949475 5.416485 3.2817492 2.38763 -3.5919945 0.49369454 1.4287219 7.0522847 0.191425 1.5372646 2.2188206 2.1203825 -2.4068794 4.2823052 4.108079 1.9634244 1.8429815 2.0699592 -2.8886626 1.337853 2.7095032 -0.40937722 3.499354 -1.5512902 -3.6295307 4.214023 0.16327918 -0.72676736 -1.4165522 0.42591894 1.6491512 4.2520175 -4.2968674 -1.325757 0.46273395 -2.6431828 -3.5299618 -0.061440766 -1.2009823 1.4090385 1.0465598 2.1047676 2.184753 4.778434 -2.434924 0.54177034 1.7269958 2.140977 -0.2500078 -0.78880584 -7.3020372 -1.9637564 -2.412128 -4.3020844 2.1119065 -4.3954473 -1.8442264 1.3390436 2.3564758 -2.4796395 -3.4715939 1.2219603 2.3208096 0.062257767 1.3296235 1.2507374 4.209664 3.7234004 -2.5769913 1.0436652 -1.3623464 -4.745254 1.0195396 -4.27727 0.19399941 -5.4294834 -3.454475 1.5200585 -1.851124 2.6226885 -0.7954404 -0.36509728 -0.2387026 -2.3650632 6.3508363 3.9400585 -2.5559359 0.52781516 3.347882 -0.9973192 -4.8767195 -7.7427006 -3.776962 -3.1070285 2.1781185 1.170027 -4.5549483 -6.984179 0.17669667 5.164318 2.8570216 0.6969076 -1.1704618 8.501262 1.700543 -1.2922161 -5.8042984 3.6475782 -1.7186677 0.14352322 4.1065454 |
91,848,245 | Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[3-O-sulfo-beta-D-Galp3S-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc is an amino pentasaccharide consisting of alpha-L-fucoopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages and in which the hydroxy group at position 6 of the acetamidogalactopyranose moiety has been glycosylated by a 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranosyl group. It is an amino pentasaccharide, a member of acetamides and an oligosaccharide sulfate. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc and a beta-D-Galp-(1->3)-[beta-D-Galp3S-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc. | -6.9319296 14.148 6.7674727 -0.51995075 1.8757539 -43.70276 4.4500813 -1.1038737 25.212542 9.675623 0.93800795 -10.590337 -20.407576 14.296845 12.754232 -6.592669 10.63169 -18.480753 -51.133698 24.742077 -14.304181 -32.71625 -22.717735 -10.885188 -18.78138 3.6332796 4.911557 13.917959 1.221922 -12.518556 3.8957503 -3.7108254 5.5810637 20.078682 34.530285 1.7709205 -11.114937 22.402822 3.9164045 -0.68355966 -22.147358 9.5105095 -2.5396922 3.5209992 -7.6465936 -1.2729373 -0.38966554 12.596025 -2.762656 45.01093 15.202121 -5.1921425 22.944942 4.325445 31.558697 2.3831625 -10.173891 21.27297 -8.491322 -5.1955724 10.488311 -15.1733885 1.8999896 11.81484 -15.223597 0.86287653 10.081615 8.629002 -0.024097262 -15.03107 2.3779151 8.274738 -21.686058 9.094348 -0.5642724 -14.755891 -37.554947 24.899317 0.3726877 7.837497 -19.80213 -15.553576 -11.030471 7.2020946 11.481955 -5.9317408 15.864456 5.852026 17.699867 -6.899784 -3.2908847 -0.39518332 -2.3083515 8.905691 -4.0753746 -9.606856 20.77248 4.195349 0.47406358 -6.938719 17.735355 -1.5985668 -29.423857 -0.32754105 19.34315 8.370096 -4.294838 0.23444971 3.8368235 11.069969 -19.190256 12.837322 7.8236165 -4.4967484 29.811768 -19.162607 -7.7509613 12.303392 20.407446 18.762896 20.161095 7.3149166 -23.85992 -10.416066 15.521839 -40.58033 35.986885 15.604324 -25.704561 17.703371 0.6667919 8.032622 -25.88339 36.019424 43.08914 9.027357 12.318485 -8.126562 32.404594 28.952045 -17.869972 -0.9482856 6.527435 8.256524 47.28433 -15.730482 -16.958946 34.445415 -25.8801 3.525157 18.975471 6.7277913 -17.481106 6.9988256 0.08447321 12.075232 37.983086 19.616793 41.24592 -9.068159 -38.234715 2.6164088 -19.621853 0.5694517 11.889554 -5.759329 57.838566 16.017372 -24.869307 -0.8820244 19.253065 24.501696 17.601393 -3.8710063 -6.980826 1.6492877 28.833597 28.516891 -6.8235154 -4.915333 -22.188204 7.6021667 -21.124866 1.0875181 3.0054107 -6.038032 5.2609506 -15.588399 8.004605 -1.6540873 14.985032 12.346038 7.330779 14.656038 2.7042084 12.684105 5.7553654 2.3167484 4.0452347 4.3816924 -0.3298317 -6.2881665 13.460504 29.41777 11.234992 -0.5608432 -4.6455483 2.1858516 -0.44193697 17.99316 2.83944 -6.241262 -16.34923 -8.132577 -9.909234 18.007252 -4.297387 -1.0030078 8.444429 -12.510542 -5.9824457 -1.2883658 -3.480082 19.937235 -8.456568 -20.917528 -19.91719 8.751553 10.113611 11.247716 0.18596177 7.549807 5.563205 3.3590364 -4.92866 3.0608184 23.413343 -1.6091238 -30.867464 -13.561335 -6.21093 -2.7517505 -1.3082755 -4.866493 16.366812 5.093962 5.910791 -16.240248 -6.281118 -5.629831 6.8259997 8.168958 -12.20154 12.332531 11.134552 17.239681 0.66551816 -30.74371 -12.624648 8.128359 -14.279245 -12.98748 5.5395226 -2.6730077 3.8042235 -10.057302 13.849374 12.647596 20.272326 -3.2092614 2.1575925 -0.4634547 2.645184 4.4237 32.7235 27.585247 -3.6180022 -14.800506 16.855877 12.603765 -1.4529243 -6.1559815 4.7198935 3.4672787 22.549383 -20.231283 -10.180424 -8.690895 26.916 7.422738 12.979318 -14.81215 37.669174 -4.6594996 8.401191 -31.477575 -6.392137 -8.322208 18.566187 8.424455 |
135,398,555 | 10-formyltetrahydrofolate(2-) is dianion of 10-formyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 10-formyltetrahydrofolic acid. | -1.4668258 9.574942 -4.0256357 -3.008469 -1.700673 -10.0165825 -4.904101 6.6708455 -5.137092 4.406217 6.0765257 -9.515536 1.2097248 5.1042447 -0.910187 -4.5726004 1.8798203 2.3994915 -12.252265 5.4158454 -10.830487 -6.5493574 -5.606708 -9.7963 -3.9400427 3.2377126 1.8171048 6.193092 -1.6577768 -9.406889 -2.1385047 -5.263184 4.135022 10.588557 6.9235353 7.0009937 0.23108318 5.2042613 0.12865505 4.418759 -0.6506917 -0.7529407 -2.1287863 -3.677881 -6.6443357 0.8525877 4.52639 0.39855596 -2.618154 4.0642743 9.298254 -1.3511233 4.5115285 7.627401 2.8196487 -3.1291668 1.5207918 -6.3043947 -6.6279097 0.44170436 -1.0105505 1.3340966 2.6717122 4.0416427 -6.161277 3.591429 3.3140407 5.4610367 0.5089743 -1.6441356 2.6455944 5.261662 -9.460241 -3.4837122 -4.996432 -2.158176 -6.6875386 4.81533 8.324072 8.751834 -2.7658494 -10.513953 0.59507793 5.700625 0.90232784 -2.6640573 2.6882827 4.9329114 5.169549 -2.7369998 -2.15235 -0.85023326 -1.1054093 3.3797374 -4.9817286 4.8191895 0.8556262 -5.017014 -5.072561 -0.10760042 -0.40511358 -4.145127 -10.182611 -4.8372173 4.8669353 -1.9330114 1.8773621 -3.2915878 -0.77355045 7.3733773 -7.1980925 -5.598506 -8.612285 -2.3942819 9.788008 -4.542222 6.719408 2.6459522 3.825364 9.577231 7.0184107 -3.5837324 -10.98967 -5.259248 9.708616 -8.327251 14.665514 8.38857 0.33644715 6.9607854 12.04369 -1.7263811 -13.194777 6.718814 12.596454 1.9011548 1.5852087 -5.33967 11.34035 6.8912516 -0.356117 -5.510434 2.4470754 11.34718 10.821579 -4.569687 -1.572252 7.9765677 -8.022261 0.7392663 6.510003 -0.6161201 -18.193233 -0.98230314 -1.6496953 -4.8075895 13.502255 0.24218814 4.6421885 -9.063112 -7.3200383 1.3476992 -9.955017 -5.498666 6.22257 -10.786407 12.447151 8.312651 -6.403189 -2.0023165 -3.2271874 -0.897187 7.238457 -2.5837576 4.408967 -4.9027414 7.766875 5.903214 -3.3687153 -2.3016262 8.16936 -2.5550976 -5.2147107 0.1509196 8.6227 -4.533111 -6.442416 5.3777137 3.9740167 0.7888928 14.118562 6.3086414 -0.43306202 -3.09209 -9.789718 1.4490093 5.4589844 1.1972951 -1.1311733 -2.4757624 -2.2847404 -11.104999 5.252842 8.255235 2.0929327 2.6549582 5.5675826 -1.283977 7.1864448 5.1298823 0.15827902 9.373546 6.2473965 1.5685949 11.544974 2.4744349 -2.3067722 0.789482 -2.1603978 -1.5037813 2.7492332 -11.353381 -9.836061 -0.7121972 -13.607561 -2.922165 4.570618 -5.50713 -2.8325508 -2.8037887 -2.3553398 6.813167 -4.094851 -3.1770082 1.7465831 2.1283274 4.4535303 -1.1842891 4.221917 0.75370026 5.8043513 -7.4754925 -6.0242233 -1.7321025 -0.54650927 -6.4209204 4.4217987 2.845574 -4.0925164 4.521532 11.89431 4.800832 2.6501958 7.0315795 -5.555571 2.0561633 9.170649 -9.729955 1.6762067 -6.464456 0.05797586 -6.9332013 -6.63606 2.7328315 -7.6059422 2.516915 1.1598016 2.055471 7.3245797 2.302113 -0.9200336 2.1910946 4.7155647 8.256091 10.74864 -5.0072017 5.683303 2.4759376 -1.8700475 -3.8434145 -10.647677 -6.215026 -4.0767393 4.862312 7.402785 -4.557941 1.6286851 -0.9442363 6.2671413 -2.9676008 6.898649 -1.896214 10.427736 -4.742926 -1.0237168 -7.1596937 2.4538774 -0.19174296 4.79219 4.0033727 |
91,972,204 | Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc is a linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide. | -6.4665246 13.347 6.3852115 -3.9803343 -3.2626026 -35.265114 3.497532 -1.1806662 18.048716 8.719161 2.8996482 -8.720057 -14.246658 5.792155 6.5608974 -2.0984898 9.980809 -15.24617 -39.79801 20.55292 -11.04078 -31.633028 -21.14863 -10.849576 -12.800746 4.682824 8.852829 12.790271 1.9374567 -14.370229 5.694194 -8.074983 3.622439 17.563515 26.876917 4.617529 -9.535429 19.050913 3.0022805 2.0276127 -18.441969 10.41765 0.9371546 0.51508987 -7.8361 -0.4731758 -1.5156208 13.681425 -6.3289113 35.48457 15.969807 -4.8561735 17.754461 6.5660944 25.200958 1.7892594 -3.7734041 21.672215 -5.514829 -5.6541147 11.844869 -14.13736 5.5858145 14.3233185 -13.745754 0.40023863 12.94161 5.779519 -0.2107595 -11.206927 2.2318394 8.808582 -23.053146 4.989805 -1.2549627 -9.680398 -29.157934 17.970766 1.537847 6.2732167 -20.47837 -15.026739 -9.768409 7.1764684 12.360048 -8.607203 14.909564 6.0581346 17.756039 -3.2818549 -2.1596441 -0.5266369 -0.2641898 10.998207 -4.297815 -1.0051005 16.432554 2.9598958 -4.042121 -7.3901944 18.749905 -2.5134425 -25.465511 -4.837471 14.377978 3.7883358 -7.589449 3.340674 2.032986 13.237528 -14.0253935 6.941567 2.074538 -2.6538851 26.313087 -16.945791 -7.8180656 12.404166 18.164804 14.7832985 12.76471 6.5336375 -19.674944 -7.035508 15.136558 -31.055895 28.577206 19.130802 -20.574911 16.013134 1.0711782 12.742589 -28.660591 30.318573 37.978325 3.751449 5.5831976 -5.1230063 36.073742 23.498323 -12.398722 -2.0283418 4.6754737 11.151171 38.28824 -20.940641 -13.218294 29.65231 -20.066458 2.2109914 10.004289 8.943498 -20.902147 8.914058 4.7977834 8.039364 33.368538 19.409563 35.71447 -9.111763 -33.70185 -1.1642969 -17.77651 -2.6294875 8.437513 -6.203712 47.61422 13.697614 -22.584536 1.8431649 13.451594 19.707315 17.00801 -4.0656495 -7.0836034 0.64975125 31.71157 28.937729 -8.561472 -6.060304 -16.460629 0.9786029 -19.785574 5.10997 3.8754835 -2.7408342 1.949432 -10.512386 8.755693 0.24695957 15.594628 10.741428 7.1043854 7.6432695 3.199081 13.1477785 8.431873 3.7792153 5.812938 3.0230527 -1.3264136 -1.2100031 10.069201 23.195133 9.06251 -2.557096 1.2412081 -1.0488183 0.8238745 12.658664 6.9574523 -4.28338 -11.307058 -4.6255846 -5.265818 15.484208 -7.292738 -2.032053 11.580565 -7.4842143 -1.3706871 3.3140872 -5.4979324 19.402565 -12.799448 -14.051196 -16.332024 10.798946 2.6082692 12.72475 0.5578444 5.234497 1.085876 0.3202384 -0.3690417 1.2410771 15.715901 -0.123790145 -26.48981 -14.545988 -2.180255 0.14559366 -1.4519522 -5.857 15.289071 1.0167412 1.123874 -10.851298 -7.347109 -2.1865296 10.053833 6.8892384 -9.574117 11.452483 8.302783 12.074637 2.9446592 -23.239101 -9.305856 5.953179 -10.35786 -13.00048 3.6064715 -2.273691 3.4007514 -6.054426 12.84862 10.546226 20.328403 -7.936018 2.8096664 2.2316477 0.599153 3.8164454 26.60903 24.440418 -5.4307003 -11.53777 11.447254 11.71264 -2.6829598 -0.53529996 6.2190485 1.8917892 18.02437 -15.610095 -10.286327 -3.4703012 21.111576 4.5141854 15.074119 -16.00523 33.96829 -6.363794 4.6722493 -32.248665 -6.3349347 -6.736908 16.854214 10.031174 |
91,848,657 | Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an aminotetrasaccharide consisting of three molecules of 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by (1->3) and (1->4) glycosidic bonds in which the non-terminal group has been glycosylated at the 6-hydroxy group by fourth 2-acetamido-2-deoxy-beta-D-glucopyranose moiety. It is an amino tetrasaccharide and a member of acetamides. | -7.948156 9.912596 5.984742 -2.4784422 1.0149248 -34.187096 5.0282226 -0.57719004 19.833279 9.332912 1.2343453 -7.8390574 -14.360356 4.919465 8.006989 -5.060574 8.849968 -17.527805 -38.857914 19.082405 -10.180079 -29.39641 -20.946318 -9.877589 -13.442578 2.7976131 7.750372 11.421606 2.1909974 -13.395312 4.9236627 -5.016478 5.572671 16.19571 26.737135 3.2964013 -9.225746 18.69871 6.3615794 1.85685 -16.720953 9.969284 -2.085343 1.903919 -6.916345 -0.96104825 -1.1857263 13.142503 -2.861109 37.16127 14.324103 -5.5624075 18.781687 5.9082828 28.541792 -1.106421 -5.70915 19.098967 -5.824323 -5.3387117 10.191992 -12.178405 4.8427367 8.918175 -13.509972 2.8277786 10.940022 5.7612996 -0.0837346 -11.490056 2.5585196 8.230303 -23.47789 6.074085 -2.132923 -11.564186 -32.668026 17.3655 0.2882453 4.528403 -21.061985 -13.956069 -11.607701 6.559703 11.927689 -6.81348 15.066976 5.1092033 16.509262 -4.7027373 -3.868922 1.8988326 0.51250243 11.520514 -5.401065 -6.387386 17.447842 3.593183 -0.7754301 -6.6321754 18.255037 -1.4124062 -25.251944 -2.257335 13.80259 4.9486 -5.70958 0.41314882 3.1222901 12.946273 -14.923575 9.456811 2.7188385 -2.1958282 25.08223 -17.071693 -6.218795 12.01432 17.242352 15.220529 14.817512 5.805598 -18.066483 -7.0097175 14.902563 -33.42114 31.620071 16.092007 -20.641157 16.577852 1.6263598 11.070495 -26.442953 32.622345 36.113846 6.0039186 6.6680217 -6.257429 33.50378 24.791536 -12.450162 -1.7540671 4.84434 10.56788 39.51547 -18.525068 -12.561073 30.838055 -22.543007 2.3245995 12.861109 7.212739 -18.681017 9.522584 2.336433 7.189557 32.52721 18.513515 37.432407 -8.197441 -35.566544 0.38692713 -18.321377 -2.5467358 11.114557 -5.9587364 47.026688 16.145597 -23.116503 1.0561596 14.396037 20.224573 16.185743 -2.2125125 -5.841044 -1.512962 28.480062 27.23092 -7.48961 -6.458397 -16.739164 3.5527487 -17.569094 2.32749 2.3511047 -4.767104 2.0432377 -12.624206 6.871894 -0.31260887 14.029978 9.049924 6.095013 10.24483 1.7420439 12.016683 4.543605 2.7286606 4.841727 4.6486764 -1.8784044 -4.9027023 9.075631 24.45123 7.2401447 -2.168 -0.6028871 1.0421777 -0.8177171 12.723642 3.3498135 -5.2629724 -10.946233 -6.005788 -7.7059445 16.516966 -6.2508097 -1.2287728 9.528662 -7.941624 -2.4721467 3.6557138 -5.4194593 17.468727 -8.739 -14.439514 -16.804367 8.3962 4.6247807 11.875711 -1.9057045 4.102399 1.259846 0.28586125 -2.6297073 4.1722074 16.218155 -2.118632 -25.259151 -11.4017935 -2.913799 0.54843825 0.24113211 -7.541822 13.691937 2.8555589 3.8013365 -12.261952 -6.273132 -2.8237307 7.3482113 6.6907644 -9.474871 10.088 8.25058 13.460603 1.6644367 -24.700483 -9.798047 5.313668 -9.731707 -12.802936 3.0978918 -4.07807 3.525486 -6.4386764 11.695167 12.781074 20.34047 -6.4249725 1.7759552 0.5764309 5.0165396 3.9663777 25.679956 23.196459 -4.8679523 -11.546472 14.291242 13.0067215 -2.7662408 -2.0360572 6.6263514 1.7518282 17.662512 -16.575546 -8.75052 -4.5524263 21.229153 5.313498 14.521018 -13.232617 31.299734 -4.313872 7.488351 -30.086035 -5.9820385 -5.281599 16.062555 8.128865 |
71,464,643 | Met-Ala-Asp is a tripeptide composed of L-methionine, L-alanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-methionine, a L-alanine and a L-aspartic acid. | -0.9294712 3.6412861 0.15424174 -6.658314 0.12459779 -8.9756975 0.19761059 2.5935545 -3.7585437 1.0660397 3.2076166 -7.4455886 0.5800863 -1.9867655 -1.2853012 -3.1348965 -0.6083664 -2.379964 -8.092491 5.259972 -7.178925 -5.8262577 -2.7488155 -7.7589564 -3.2109954 2.8375213 3.840252 4.7372236 -4.1198106 -7.6885176 -0.41912496 -3.3569105 0.5983709 8.288912 3.921898 5.0783978 -2.9826515 5.599276 0.8940257 9.1268835 -2.0792289 0.3250689 -1.3189014 0.86168814 -9.336808 -0.6262437 0.801553 2.0744145 -2.3189561 5.7500143 5.2074246 1.9972997 0.6899862 4.672046 5.773256 -0.83036023 4.041046 2.097429 -0.13197118 -2.9325645 -1.1387856 -5.653482 7.208169 7.0668054 -6.822903 3.8252382 4.1752243 3.5098712 -0.96564525 1.1613714 1.3029569 5.35124 -7.2642612 -0.021752588 -4.027003 -0.84225553 -4.987545 -1.6431971 0.3262461 5.2898884 -8.368839 -3.520708 -2.915373 6.305683 4.8351955 -5.075315 -2.0529237 4.561298 4.100132 0.7737327 -1.9033375 1.7571007 -0.8010592 5.968129 -0.82059216 1.267752 0.35880116 -1.8072938 -2.9896424 1.9375813 2.252788 2.7413309 -2.4987915 -3.3316393 -1.276558 -3.3267243 -3.280777 0.96439254 -1.8603626 5.83721 -5.039422 -4.2490935 -6.770677 1.1482627 -0.61081827 -2.812141 2.6292403 5.2918987 2.790002 5.358823 1.8089772 0.76667225 -3.992693 -1.7386163 3.2298622 -5.62966 10.080118 8.233174 -2.3135262 1.6160601 8.812385 1.3752203 -5.9340987 7.1642866 4.76733 -1.8818936 -3.107328 0.023583606 12.190691 0.21709336 -1.3026016 -2.322569 1.3416088 6.0856466 9.5332775 -8.916625 -2.4503183 5.397429 -5.460344 0.5409951 1.2162123 -0.9553677 -4.818143 3.0761676 -0.75612646 -0.10407308 5.24429 4.100551 6.896687 -3.6086993 -9.801637 0.6863386 -2.5791821 -6.105196 1.2186228 -6.4363465 10.386046 4.8674407 -4.73084 0.7055533 -2.237266 4.9158373 2.254587 1.950037 -0.50596595 -2.9473004 12.410611 8.641279 -9.013432 -11.314925 5.7727103 -3.0747502 -4.64331 3.1091862 6.129776 3.9325762 -4.308234 -0.47656322 4.558754 5.5314884 7.8600016 6.249328 2.7178726 -5.274029 -2.6057537 1.3053633 2.786367 2.4254143 2.9378765 -2.7641077 -6.0196056 -3.4285774 1.7214173 5.2416806 -2.1782913 -1.964353 5.3560157 2.6126366 5.144116 3.3638394 0.9263494 0.48585144 0.72871995 -1.2361405 3.9562564 3.2261107 -7.2070084 -0.34176114 4.7695427 0.53525823 -0.8909388 4.5223107 -4.5465765 4.272616 -10.153455 1.1512518 -3.2947075 3.2895386 -6.3804035 4.942367 1.6339282 3.443475 -7.9025865 -3.5227373 2.431249 2.571737 4.6369033 -0.26280132 -1.5509173 0.4239667 3.6697505 1.9873691 0.721228 -1.3327307 2.0254402 -4.439614 0.25426257 -2.1396337 -5.1672397 1.1131167 7.479049 2.6476858 -1.6754668 3.440058 -3.1140714 0.25142825 8.083673 -4.3435707 1.8516846 0.055047356 2.1548665 -5.946003 -3.0165722 -1.8159491 1.8676671 1.9433607 5.477563 2.731625 6.989724 -3.579468 -1.9804472 -0.5737761 4.833389 5.823173 6.699927 -1.716392 -1.477263 -0.3284579 -2.8283293 -2.9677558 -5.677717 0.11388993 0.20569927 3.3194551 6.2116494 0.15132827 1.4377484 1.4418035 3.6100335 -1.6716146 11.117603 -1.9311997 5.163503 -4.7493634 -2.3627994 -7.114535 0.068479225 0.4446814 5.495874 2.3960598 |
6,991,978 | N(6)-acetyl-L-lysine zwitterion is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of N(6)-acetyl-L-lysine; major species at pH 7.3. It is a tautomer of a N(6)-acetyl-L-lysine. | -0.15488236 1.3542777 1.6174389 -4.4398756 -0.35289064 -4.8334217 -0.13998201 2.553873 -1.6664801 2.600016 4.0747457 -3.843223 0.25774065 -3.3251193 -1.2859895 -2.9515803 -2.712324 -0.10077201 -3.161365 0.7800877 -5.1274796 -4.675579 -3.6353836 -5.9868727 -0.81107813 3.145376 3.0999775 2.2764013 -1.3112313 -4.0334463 -0.56144124 -4.229509 -0.1311124 3.2047095 2.681508 2.8451638 -0.77427554 4.2779107 0.8182628 5.322623 -1.9945515 -3.41774 -0.47569656 -0.4072715 -3.7047355 1.2564385 -0.1629602 1.5272261 -2.1663954 3.8652146 5.0187654 0.4051535 2.6064413 2.8904805 3.5172052 -1.9370701 2.540596 -0.04151813 -0.671867 -0.539373 0.47600096 -1.8923004 2.1193018 2.475647 -1.4869556 1.9472202 1.9255 -0.67120636 1.0504862 -0.20751983 0.74846834 1.4926032 -3.7295177 0.40254265 -2.712711 -0.32497308 -2.9533758 -0.11089353 0.19443908 2.2953908 -4.3423553 -3.3329253 -1.3283721 2.3883474 2.5411239 -2.569318 1.1513655 2.8001652 1.9313662 1.1292137 -0.43311384 2.382732 0.25082904 1.8632313 -2.041925 0.49687028 1.3280708 -0.8156961 -0.8079537 0.6569183 2.3246143 1.4399788 -2.7237797 -1.6923299 -2.138283 -0.26879513 -0.89228505 -0.95376855 0.33923241 3.7978723 -2.8664973 -0.85579646 -3.3373759 0.5766954 3.1144874 -1.625747 1.017752 1.4638194 2.4704032 3.5660043 3.994279 0.14747651 -2.986257 -1.1614022 0.63179946 -4.6302176 4.7497163 5.2700233 -0.2254588 1.7807906 4.8582163 -0.19786829 -4.0289497 2.9708579 2.4986055 -0.27521026 0.67470664 -0.44230354 8.1731415 0.046723545 -1.2782792 -0.9972146 1.4481006 5.1484275 5.1140122 -6.019114 -0.05817461 4.101516 -2.672277 0.7425859 0.21470854 1.1453017 -3.790282 0.7769905 0.43678305 -0.20158619 4.6946535 2.807718 4.4682546 -0.42690852 -5.3587966 1.10145 -1.6375133 -4.2213287 2.5092394 -3.7762244 3.5580566 2.9075768 -4.9655404 2.8626559 0.48978978 3.7333136 0.3136595 -0.2544242 0.44978064 -1.9500225 6.419202 4.272024 -3.9854317 -7.161526 3.564693 0.49505076 -2.8065348 1.6382269 2.05418 0.77079326 -2.415619 0.6986486 2.2293212 3.2717354 3.380057 6.092523 -0.46070272 -1.1267893 -3.2075474 1.1745013 0.87943244 2.1720147 1.9004358 0.07698061 -4.2631054 -0.59846413 1.2979383 3.356836 -0.8813871 -1.9066544 2.3475668 0.94591546 1.3215063 2.4283178 -1.1680777 -0.46496356 0.30990812 -2.071812 1.3704093 0.9275493 -3.8345644 -0.9283779 2.4230454 0.4421258 0.4773757 4.187335 -2.8113298 1.8396592 -5.8767505 0.20806292 -1.5112227 1.2196872 -3.3098369 3.6348865 -1.629061 2.3516304 -4.0230465 -2.5064492 2.799147 0.05796194 3.1862252 -0.5581447 -0.558597 0.9889504 2.750912 1.0926077 -0.10993031 -1.7673634 1.4853742 -1.5447369 -0.23023222 0.4935523 -3.352751 2.4842281 4.253601 1.1947302 0.42318097 2.5124574 -1.7062327 -0.45837718 3.2147474 -4.5217385 1.0448959 -1.1444643 1.0704703 -3.2663908 0.28628635 -1.280513 1.2514765 1.4162533 2.0866866 1.0496584 5.6876297 -1.9158251 -2.0344882 0.12887138 2.8563993 3.5418944 3.6477437 0.08928347 0.017962337 -0.5390692 -0.32518947 -1.3238198 -2.9739792 0.17205852 -1.9506172 -0.76842904 4.65911 -0.23452052 -0.07711516 0.8947948 3.124155 0.1808921 7.290267 0.6701771 2.690364 -1.6930442 -0.24068403 -5.0645437 0.4459523 0.33215615 4.256688 1.9585488 |
131,801,212 | Beta-L-Rhap-(1->4)-beta-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-RhapO[CH2]5NH2 is a tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl trisaccharide unit. It is a tetrasaccharide derivative and a glycoside. | -3.816144 11.74861 4.3451486 -1.5335145 2.8776772 -29.69804 2.1074815 -0.8723364 17.213236 5.923741 -2.0020266 -8.085451 -17.754297 14.14679 7.636684 -2.2042675 9.026472 -11.296683 -40.63614 16.420498 -10.737055 -24.229267 -15.751824 -8.375579 -15.475543 6.369783 0.2088994 10.865238 2.5017972 -9.700299 4.2683 -2.4854412 3.3495915 14.021682 29.518805 -0.67436874 -8.933374 18.531921 0.056866325 0.5180471 -17.650627 2.7362702 -4.40943 0.42696124 -5.988547 -1.9292247 -2.9752545 9.621569 0.6812699 33.618324 10.185066 -4.3785806 15.789003 -0.98059374 24.021652 0.7888127 -5.920735 13.851658 -5.4979897 -2.4335108 3.640914 -12.031986 1.6220913 11.308364 -7.107981 -0.68637705 5.2742333 7.478611 -0.9616562 -12.42214 -0.23267323 6.1984916 -17.128256 9.378996 0.20397544 -10.031753 -26.043213 19.583134 -0.8290824 6.3420353 -17.737192 -9.554124 -6.5263367 6.4906144 8.373596 -3.5359182 13.236874 2.6681213 14.061474 -7.4056892 -3.2261229 0.58968234 -0.8575212 2.4298193 -3.6307783 -7.8562274 10.8870945 4.431977 4.8752217 -3.6849697 15.923244 -1.7994537 -19.143053 0.09971807 14.758513 8.87933 0.104996786 0.5814252 1.828335 8.788375 -12.998125 11.114441 4.804764 -3.135774 22.90089 -15.222006 -5.092634 7.857189 16.611029 12.2092905 16.265587 6.659707 -18.420504 -5.398263 8.289161 -34.396656 26.641582 12.247643 -20.570015 12.7627 1.8434197 1.4217365 -18.176657 25.497257 33.496372 7.544085 8.596312 -4.5836616 22.9494 21.291378 -14.409708 0.27195862 4.4624114 5.276912 32.747128 -11.00221 -14.074756 26.822638 -22.668905 3.829736 15.046732 7.1039457 -13.092758 6.499704 -4.1638207 10.105287 29.14907 15.3705015 30.55197 -8.350287 -27.756847 3.6372812 -12.580853 -1.1581055 10.025673 -2.535744 43.160324 13.836641 -15.831833 0.41893637 14.535906 19.840662 9.221934 -3.0197275 -4.9704037 0.39798716 18.158697 17.377775 -7.842613 -6.112513 -17.188469 3.2552764 -16.006721 -1.5774801 2.9810488 -5.672521 3.8895779 -11.267234 5.7582693 -0.05383167 10.198359 11.400669 3.032358 10.043295 2.1823685 9.331868 1.2348698 2.7288024 4.891021 3.2896426 0.41268462 -1.8440257 9.877749 21.898006 8.560191 -2.4333591 -6.2796245 2.1573665 -1.7281595 11.635263 1.5830898 -5.1643085 -11.48423 -9.51804 -8.867858 12.499146 -2.0899785 1.2399249 5.7534657 -9.81081 -4.138981 -2.8542306 0.77333635 13.758981 -9.997216 -15.543286 -16.57391 2.7724426 7.3655343 6.722599 0.45181257 4.6717625 3.9394944 1.8121235 -4.833078 2.2596705 19.753859 -0.68131936 -20.9046 -9.277383 -6.1124115 -3.2955863 -1.4290135 -2.2861018 14.724475 4.7907624 3.8978472 -11.405225 -2.7742229 -4.6313 6.4939384 4.211693 -9.966013 11.562611 10.805081 12.79743 1.3159397 -24.848818 -10.220177 7.000256 -12.647512 -7.486441 2.4644516 -2.9492276 5.7274585 -5.636086 11.02274 5.259414 15.308934 -2.0397677 -0.7143671 -1.4629781 1.7717993 0.07035561 22.6889 21.900587 -3.3961544 -11.391209 10.843247 8.713516 -0.09891285 -7.933309 2.2585344 0.43899086 15.755806 -12.41954 -9.437763 -7.802679 19.450964 6.06026 5.3220906 -8.195485 26.596798 -3.3596296 6.48804 -22.42984 -2.5783515 -7.039661 10.64455 6.0410852 |
70,697,729 | 22alpha-methoxy-3-beta-O-{beta-D-Xylp(1->3)-[beta-D-Glcp-(1->2)]-beta-D-Glcp-(1->4)-beta-D-Glcp}-furost-3beta,26-diol 26-O-beta-D-Glcp is a steroid saponin that consists of (3beta,22R)-22-methoxyfurostan-3,26-diol attached to a beta-D-glucopyranosyl residue at position 26 and a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Brunfelsia grandiflora, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It derives from a hydride of a furostan. | 4.293204 19.852589 7.808041 -4.6080956 -2.61775 -43.27015 -2.831388 -2.1795154 27.755829 16.377087 5.1082234 -15.228294 -22.296606 28.068686 11.941843 -3.3448458 23.021105 -18.120785 -60.245575 29.503645 -17.396902 -37.964367 -31.182745 -9.529791 -31.722982 7.6194816 2.9902198 29.529602 3.1485364 -15.908166 8.17796 -1.4485941 3.6533806 24.211796 49.83571 -3.3865242 -12.670646 26.1593 -3.2322812 -3.6082902 -30.086367 9.046099 6.529979 0.11169624 -6.206798 -4.4693685 1.096521 11.960587 -3.9844434 49.218014 18.797304 -14.327947 25.71626 -1.3443036 32.475895 8.961702 -9.088812 26.669563 -10.74807 -3.4043639 14.134321 -24.004465 -2.1053388 28.700962 -14.126393 -7.0761094 9.925253 12.536533 3.0864658 -22.32396 -8.27918 11.995515 -22.743166 10.989896 7.6458435 -17.396519 -35.159412 35.878284 1.0271727 11.041378 -21.798704 -14.204901 -8.6200695 13.255293 11.083076 -11.703997 25.171568 0.08982651 29.902594 -13.760204 3.7937233 -2.7726245 -4.2918167 4.6015387 -6.474969 -4.1312227 13.705659 7.767478 -1.672168 -10.082581 21.074978 -10.534898 -34.777233 -1.1339536 26.746689 17.009825 -7.447315 -7.0263605 -4.2657914 18.332615 -21.79357 14.910599 15.797774 -5.2966394 40.206036 -25.108887 -10.830607 8.904013 28.122225 22.398909 23.887611 11.207761 -29.974499 -9.692547 20.433805 -55.742737 41.339706 19.783022 -31.330883 23.745224 1.977677 7.1179323 -33.3406 35.15958 51.96017 12.855287 18.46881 -2.0457907 36.61815 33.88198 -23.876965 1.7096211 8.326917 10.30864 43.576057 -19.00527 -23.041306 39.58533 -32.208206 6.440969 15.563941 8.949098 -24.462612 8.993104 4.0828414 12.476613 43.238937 26.433552 46.378048 -13.030705 -45.165977 2.518011 -22.867004 -6.0398636 -0.026569039 -5.7055826 68.86952 18.782993 -27.137383 -2.9417133 17.3634 27.432175 15.309668 -6.02358 -10.691917 -1.4814174 25.175228 31.24262 -9.938719 -1.8063006 -26.237562 11.081132 -27.425089 0.84375966 9.695323 -7.3191447 7.367124 -18.03895 9.974353 0.57872915 20.108843 18.88697 6.6078477 7.326104 6.2449694 17.53832 8.983379 2.2137349 8.149999 9.275892 7.301243 2.2263875 18.215336 35.723785 18.063974 2.1859949 -3.7863994 1.2038041 -0.21054573 23.439812 3.9006886 -9.184591 -24.232885 -18.566608 -10.963205 19.460781 -0.87909865 -2.7014937 9.7011795 -13.234289 0.43129343 -12.169575 -3.6818483 20.573727 -9.112703 -27.18592 -25.264025 6.204624 11.590706 14.825848 2.3315861 3.0568588 12.460326 3.8607478 -3.0849419 5.258842 29.455004 1.3894107 -30.433592 -20.458113 -13.0280285 -5.9309626 -5.462222 -1.2181457 14.218606 4.5230503 0.86230206 -9.690636 -7.3711243 -10.959624 8.413145 6.4881053 -15.137097 13.56897 16.157913 25.475088 5.3641124 -36.74791 -13.725244 11.042553 -23.537483 -9.180932 2.0952172 -2.1837497 0.89310336 -14.696016 14.668107 4.3998203 24.402323 -4.1979184 -0.37320584 -1.2688117 -3.4141402 5.3505583 43.23957 29.2446 -2.676718 -16.056948 10.899631 6.52737 -6.0481105 -13.869563 1.4770713 3.352817 20.410652 -26.371088 -27.211227 -12.539206 35.106094 11.380081 9.289877 -13.565547 51.240364 -3.282207 6.2638187 -41.29941 -2.0474718 -12.0237465 17.922918 13.844696 |
9,548,797 | Cholanic acid is a steroid acid that consists of cholane having a carboxy group in place of the methyl group at position 24. | 7.225257 4.696173 -2.0187783 -3.7051551 -4.547557 -3.9615734 -4.1907754 0.45742282 -0.47980797 8.314184 6.427746 -7.7943106 -1.6977869 7.928877 -0.18467706 0.29238516 9.546288 -2.3273141 -6.814019 5.692561 -7.778129 -6.3297386 -9.245704 -2.0881395 -9.321171 3.466057 2.2117715 16.305288 -1.3123456 -6.311 1.8596687 3.1979518 -2.2013755 6.886105 11.087047 -0.65082765 -1.6617725 4.428013 -4.7572603 1.91271 -6.2589283 1.4418393 11.253809 -0.2186101 -3.1839433 -1.8780631 3.474262 -1.6716115 -2.9301026 5.177696 5.2779593 -2.6293223 3.8984497 -0.7557945 1.8994323 6.4933577 2.068923 6.85107 -1.1581155 -0.35550237 6.451651 -9.136648 -1.5075153 11.390898 -3.5117114 -1.2149663 2.9185288 3.9607491 4.5513825 -4.3820386 -5.289958 2.7789924 -4.8350186 -0.97987294 4.090308 -6.301311 -1.4653577 9.797368 3.8574526 4.2239146 -4.545568 -2.2520745 -1.5698647 8.700035 3.9453669 -8.490543 4.3670363 -3.8827534 13.519848 -5.46716 4.649143 -1.9329364 -3.1190534 3.3433056 -3.0097783 6.626674 -2.8304794 0.09207319 -4.145149 -0.57104135 1.0741622 -8.97118 -9.294102 0.6111306 4.076355 5.1990914 -9.62049 -7.2770267 -6.714509 8.790164 -8.17182 2.9601576 4.690878 0.40600106 5.9890723 -6.180271 -0.3449731 -0.05218865 5.4731994 9.035029 2.6874375 4.1519804 -4.2196517 -2.741632 6.09836 -10.42406 9.855889 4.606931 -4.44822 7.6502404 5.1185484 1.2543235 -10.436312 2.1968343 7.1855836 1.2636158 6.4308267 4.357792 9.978212 5.7274046 -6.010781 1.4238513 1.6874335 6.2604322 -0.17057775 -6.131201 -6.799709 7.1332755 -4.233446 1.280953 -5.1968083 -1.9974716 -6.0257463 3.1781769 5.2498517 -2.8992867 5.2315526 4.6841955 7.3407154 -2.9303677 -8.017995 1.5278296 -7.47471 -5.502633 -12.043661 -4.3151994 9.116689 2.559008 -3.628547 -2.2919145 -2.7753937 3.0517735 1.833657 1.4789002 -3.7444043 -3.0285244 0.07267077 9.118429 -4.7156467 -0.08357137 -0.99812615 6.1094995 -6.831751 1.4492753 7.0191274 1.7730936 -0.040993184 -1.178856 2.98579 5.17689 8.118771 8.364229 5.731318 -7.990466 1.1620206 2.585688 6.087674 1.482686 3.4597602 3.5661237 3.333604 2.4894614 6.2800894 8.263272 4.602577 5.4262652 3.612696 0.718641 1.325536 7.1827474 -0.008702636 -3.0185537 -5.7077503 -6.6520777 3.4196856 1.8627876 0.29896215 -6.8251615 -0.36742252 1.487596 5.3503757 -4.6883764 -5.126585 0.38592812 0.15388033 -6.2916274 -5.055732 1.5867746 -2.699 8.177073 -2.6056373 -2.6738205 3.1977882 -0.54906666 3.0902696 4.284699 4.2834344 1.3761995 -0.044951696 -7.884316 -6.293536 -1.7927184 -4.119326 2.4608512 -6.175439 -0.97915494 -0.9030262 5.1702566 -4.3462977 -4.6012864 5.0638156 0.5740163 -1.1743679 4.002905 -1.072486 8.23956 6.6515274 -4.471919 -0.13388535 1.1065383 -6.1740084 1.9869231 -4.826955 0.30174282 -4.8088675 -2.753778 1.6391056 -4.2413483 7.1711454 -0.510097 -3.1277266 -2.2121587 -3.041609 5.94432 8.750905 -2.001181 -3.1449313 -3.4886494 -3.2222 -8.431469 -9.857273 -3.896719 1.0640458 -0.038257882 0.8681288 -8.073184 -11.620214 -3.5208204 10.44634 4.0523033 4.2445145 -1.4052042 11.329178 -0.6568675 -3.9202628 -11.911907 1.0493476 -3.1353524 1.6934083 6.065572 |
90,116,260 | 5-(beta-D-glucosylmethyl)cytosine is a beta-D-glucoside derived from formal condensation of the hydroxy group of 5-(hydroxymethyl)cytosine with the anomeric hydroxy group of D-glucopyranose. It is a beta-D-glucoside, a pyrimidone and an aminopyrimidine. It derives from a 5-(hydroxymethyl)cytosine. | -2.130235 6.710062 0.6960717 -0.65581423 1.1921949 -10.101777 -2.8216023 1.7643925 6.459834 2.1094692 0.23062989 -5.472175 -3.4849226 8.5835 2.9183388 -2.1020718 3.2631676 -2.7830665 -16.55954 6.131401 -4.3493543 -7.4067645 -6.0468497 -4.3370676 -6.385469 0.8181447 -0.067845516 4.762826 -0.44892406 -4.2360783 1.10947 -0.46513677 3.9382732 6.173139 9.847737 2.5204682 -1.4902519 5.16811 1.1818528 -1.0693897 -5.061195 1.6598636 -0.9429015 -0.82968813 -3.8239262 -0.5067984 2.0639908 2.7290485 0.15147084 9.459001 4.8171473 -2.0659504 4.9786677 1.5009092 5.4649158 -1.1757832 -0.88050854 0.5702301 -3.5587673 -2.688914 -0.5893714 -3.0932536 1.0446879 3.1137486 -3.8527954 0.4278217 0.7639881 4.00124 -1.4843674 -2.2343104 0.7362832 3.699225 -5.4870596 0.15117064 -0.82961106 -2.0468774 -8.331738 7.9683614 1.814092 4.477875 -3.2195454 -5.063308 0.051747978 2.2025182 0.82937324 0.45257908 5.8859677 1.8166051 5.8817015 -4.3149304 -2.6665235 -1.7362972 0.6764504 0.5143015 -0.98433787 -1.3860888 3.8228989 1.5193633 -1.7011782 -1.3444368 3.2165074 -1.0154281 -8.3240595 -1.100836 6.2366457 1.2000842 2.8699358 0.7195426 0.8834769 2.4548156 -4.347752 0.59151936 0.1458844 -3.470262 10.0951 -4.952799 0.06533817 2.1689227 6.5756845 6.116904 6.2649155 0.06879161 -10.759224 -2.2689047 4.816181 -10.272529 10.924688 4.3549848 -4.4907813 5.7252784 3.3915987 1.924125 -7.634157 7.999064 14.731495 3.1103191 3.3138275 -1.5552701 9.616018 9.742427 -3.4181778 -0.876022 2.0767856 4.3570366 12.851103 -4.969962 -4.679176 9.325854 -9.827083 1.3500824 8.011969 1.638362 -10.793813 0.92615426 -1.823431 2.72295 11.251898 5.351299 9.476758 -5.925312 -7.9461427 0.96484715 -6.824472 -2.7015672 4.635227 -4.5044565 16.753654 4.4037757 -3.3588872 -0.31676802 2.2490323 3.0795698 7.053195 -3.6373305 0.2861595 -0.87520105 6.642512 4.554737 -0.117871135 0.32475355 -3.4973252 -0.8644526 -4.468984 -2.076789 4.3909264 -3.6918335 0.76054573 -2.0996103 1.8182322 -1.8442739 8.258698 3.3144612 0.54282445 1.5647476 -1.8603239 3.7885835 -0.17058542 -1.282728 0.26500088 -0.8914685 1.0406655 -4.010234 3.9482796 7.1959043 2.323274 1.5138243 -0.9662465 -1.8240573 3.6206021 4.5904355 1.9073734 3.025326 -1.2153794 1.2067368 -0.5451728 5.050676 -0.7959863 3.9073112 1.6157312 -4.0671787 -0.69180554 -7.017969 -2.8901567 4.0640717 -5.3936787 -5.34858 -1.9120224 -2.7179215 2.4117591 -1.9354059 -0.7973819 3.6514761 1.3639799 0.06463018 -1.8592892 1.0514625 7.0910244 -0.23942077 -3.3554099 -1.865813 -0.6721414 -5.254506 -2.719851 -1.1131651 5.339047 0.2894117 3.007492 -2.8035603 0.0033058561 -0.08170065 3.8575473 1.9807707 -1.4501426 2.920263 2.2068725 4.7196655 1.6539776 -10.376499 -3.4689808 -0.7952108 -3.6992822 -4.6172724 -1.7700013 2.318609 -1.010018 -2.3902411 3.1094074 2.574542 3.4599774 0.67679894 0.7330664 2.1655035 0.7551118 2.237069 10.3307495 5.704016 1.9108429 -2.9560103 2.9696128 1.7876863 -0.72098076 -4.0051546 -0.65870434 1.1183964 6.4999022 -5.9934325 -2.1491737 -1.6829735 6.4389215 0.270614 2.3399427 -1.7941644 10.198052 -2.1865563 2.8569841 -7.103998 -0.27318576 -0.60426617 2.5438845 2.624159 |
9,548,691 | 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-) is a dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid. It derives from a succinate(2-). It is a conjugate base of a 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid. | -0.02426831 2.7754197 2.1286466 -4.522747 -4.1129446 -6.7457066 0.2854483 1.8352242 -1.6593015 3.2409096 4.0938315 -2.6633606 0.5817725 -3.494008 -1.4057934 -3.0635183 -0.60783756 -1.3171288 -4.4824834 2.6007836 -4.0207615 -5.622219 -3.2237601 -4.9653287 -2.0583522 0.90729773 3.9268293 3.344113 -1.6717982 -5.0519714 -1.8724947 -4.9652305 -0.04894557 2.7449121 3.4563997 3.2019105 -0.91012824 3.7447586 1.6112543 6.629867 -1.8388292 0.25625443 -0.1556556 -0.625048 -2.4864578 1.3914878 -0.1047643 1.3517686 -3.2411814 3.1548176 5.819482 0.4232396 2.3846953 3.56075 4.1334147 0.17648278 1.6216604 0.33585122 -1.2641699 -0.875303 1.2211397 -1.3863795 1.5873091 1.6398487 -3.501744 3.57182 4.0007944 0.59722614 1.7894601 -0.8903368 2.6962972 4.1296678 -5.989583 -1.7636757 -4.373055 -2.0790586 -5.116093 -0.44289994 0.16085267 2.1737955 -4.770327 -4.2042074 -2.18309 1.9157506 3.680489 -2.8066247 -1.0023501 3.320664 1.9521275 1.6914552 -0.9476917 1.0016706 -0.7199527 3.9907045 -2.4597154 1.7295445 2.2169313 -1.3274387 -2.8322809 -0.86592203 4.034765 -1.161014 -3.4897926 -3.591268 -2.213672 -1.9674999 -2.633349 -0.9377882 0.14720428 3.1282423 -1.5624367 -1.8560203 -4.059838 -0.36654407 2.833151 -1.20134 1.3514755 2.2436442 1.7852855 3.0300515 2.8158252 -1.4754567 -1.4589703 -2.0168686 1.0859946 -3.5982497 6.1897707 5.7773285 -0.9020737 1.650718 3.6971917 0.75993884 -5.8333235 4.757481 3.861889 0.8609722 -0.261646 -1.0714567 9.815663 1.263213 -1.1051877 -0.9757226 -0.3063522 4.8829126 6.5434384 -7.202559 -0.6021038 4.198011 -0.6432661 0.7166847 -0.61080885 0.63769543 -4.914048 -0.012506962 2.179644 -0.30344576 5.390565 2.1360068 4.698226 -1.1844856 -7.257387 1.3942322 -0.9235317 -3.6032238 1.4996581 -4.8501935 5.7340007 3.5311983 -5.098325 1.9905401 0.11440052 3.7005596 1.8945193 1.0395347 -0.19475074 -1.6568974 6.3074684 6.3916025 -1.2916169 -5.6373315 3.1117744 -1.2716419 -4.2487454 2.1746678 0.51458156 -1.1575711 -3.6347823 1.8316083 1.5961866 1.970791 5.070138 5.121634 1.8849632 -0.7059049 -2.6395242 1.4215567 4.0315814 1.4239303 0.82843804 -1.1161664 -4.317558 -0.883155 1.7165167 5.000281 -1.1522033 -1.842607 2.7782269 0.7221711 2.6427014 2.8181741 -0.08171341 -0.18239087 0.6416505 -0.6581764 3.2734616 0.56339103 -4.1249914 -2.1121082 3.1815016 1.3769209 0.83374864 3.6906917 -3.9877741 3.3183467 -5.934803 0.9575551 0.108762085 2.4732385 -3.3235955 2.0982995 0.05604033 2.6315184 -3.6156445 -1.932908 1.953179 -0.1898182 2.2027142 -2.0576527 -2.9916737 -0.78431517 2.8700976 0.9686624 -0.63157064 -2.6662276 2.3305712 -2.1123533 -0.30613306 1.4533838 -2.4824262 0.83439785 4.21689 2.5207143 -0.8313616 2.082383 -1.2364635 -0.9414605 3.349785 -2.7584348 1.1767766 -1.0578477 0.70341617 -4.5872097 0.64917874 -1.6569483 -0.91349834 1.7148423 1.5760838 2.1958299 4.176181 -3.1724472 -1.2440578 1.1601208 3.7294853 4.7212076 3.019301 0.9699197 0.96186393 -1.0603453 -1.1705642 0.14359114 -3.9383516 1.5881052 -0.87367785 -1.3070395 3.472032 -1.3104517 1.0119239 0.48953682 2.366894 0.33866292 8.0383005 -0.77090204 3.0868735 -3.331549 -0.55232733 -4.842878 -1.3734586 0.11812166 5.316931 2.0402267 |
643,995 | Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac is alpha-Neu5Ac-(2->8)-Neu5Ac in which the configuration at the anomeric carbon atom of the residue at the reducing end is alpha It has a role as an epitope. | -4.125298 10.615518 3.0582626 -6.471879 -8.914939 -19.857334 0.27796882 -1.7766433 5.0131035 4.916651 5.994248 -5.5028768 -6.9844856 0.57255226 1.043203 3.011172 6.623974 -6.688705 -22.421999 12.891436 -7.63822 -23.098446 -12.405808 -6.5662355 -5.1222954 3.8801427 7.850403 9.504754 0.6178002 -10.714445 5.0881796 -10.407863 -0.50310254 11.596864 13.474727 7.079835 -6.3425255 10.85188 -1.794822 3.4336972 -10.903777 8.267108 5.1915326 -1.7479593 -5.6578574 0.20640066 -0.75644547 8.961818 -8.850389 17.370054 11.423285 -1.9284097 8.064826 5.668764 9.871556 4.8960905 1.2375972 17.551971 -2.2232692 -4.2626324 9.950383 -9.638236 6.1777687 14.798225 -10.065077 -1.5549634 12.466505 3.7053812 0.6196351 -5.239116 0.84537476 6.5675197 -15.4350395 -0.3001396 -0.31598407 -3.451471 -12.515551 9.716048 4.1468287 6.0867147 -14.026188 -9.815585 -4.3659077 6.9144835 9.572398 -9.792529 7.441339 3.4894252 14.332662 0.8105018 0.73759747 -2.3861516 -1.0179808 8.613494 -2.9227276 9.507484 7.7681375 0.60462075 -7.102255 -5.073798 12.266132 -3.6034334 -15.086901 -7.7487383 7.7231255 -0.7996962 -10.412748 4.6438456 -1.0325534 10.587139 -8.188141 -1.3386234 -1.7128725 -0.94157267 16.147064 -9.438355 -5.7652025 9.330579 9.519085 8.128297 2.5812132 4.8121023 -11.171061 -3.429821 10.476714 -13.603402 13.848826 16.727129 -11.147367 8.935121 0.793618 11.3840685 -22.71583 15.764175 22.746231 -1.9887941 0.37958074 -1.7124927 27.873697 11.286922 -5.4585724 -2.9046593 0.049534768 8.853677 18.969404 -18.90501 -8.125487 15.821317 -7.241978 0.09298532 -0.8354879 7.287314 -15.595693 6.3454313 7.855629 3.0963984 20.412712 12.128162 18.177814 -6.7693996 -18.548176 -3.7522895 -10.86047 -2.547821 1.0347787 -4.4926214 25.702423 6.539894 -14.452268 1.689851 5.6704035 10.544243 10.497609 -3.0704236 -6.279948 1.0126989 24.513834 21.639997 -8.020467 -5.787853 -7.078418 -4.1805644 -14.557909 8.708138 4.0726357 2.1561813 -1.2582446 -0.7566016 7.515097 2.3241355 11.497472 8.682341 6.5147004 -0.80460393 3.6317763 7.6418347 11.695502 3.9173913 4.850923 0.34151983 -1.0001035 3.2936702 6.9611573 12.690803 5.781957 -1.799647 5.3302097 -2.538371 3.139843 6.494087 8.588636 -1.6618025 -4.9726048 -0.9520699 2.4470272 7.077543 -6.9544587 -3.1910937 8.944047 -0.83891463 1.7972611 4.247243 -5.5930576 13.487985 -13.550933 -4.9735394 -7.507895 12.097758 -3.824871 10.311807 1.7891836 3.7294548 -1.9891953 -1.0388597 4.107239 -2.296069 4.9076605 2.206185 -16.288488 -12.807965 1.0317947 1.8636761 -2.7541752 -2.946845 9.598121 -3.0699766 -2.6773527 -3.2544887 -7.193312 -0.55964625 10.427161 3.8098106 -4.7785187 8.417189 2.3508384 2.7135704 4.8262944 -8.4316845 -2.5606475 3.9731936 -5.357617 -8.868691 2.1819122 0.10285565 1.312752 -2.3372808 8.334212 3.796857 13.228878 -8.620404 3.3315392 2.0124369 -4.526051 3.8769493 14.921023 13.621238 -4.739009 -5.577035 2.8367171 5.322232 -5.1772604 3.4593983 4.7431693 3.18676 11.03257 -8.331051 -8.08584 1.720407 12.133487 2.1899643 13.260559 -14.897136 22.69627 -8.057424 -2.7814982 -23.644964 -4.450718 -5.106835 12.143179 8.478325 |
24,778,951 | 1-[(9Z)-octadecenoyl]-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and docosanoyl respectively. It derives from an oleic acid and a docosanoic acid. | 7.377141 11.233768 5.1901145 -14.646774 7.666416 -11.803329 -6.02912 12.798898 -10.647238 8.434489 15.994718 -16.998428 4.4456043 -2.591913 -2.5719433 -10.711853 -3.0103533 13.310882 -24.003824 -0.4042738 -10.99952 -9.393069 -0.1928454 -25.772802 -9.341761 16.895966 -0.6529806 21.770254 -13.723819 -14.565859 1.1861454 -11.849334 -3.9135907 11.937576 17.834513 13.829315 -10.075191 33.427464 -3.9321122 14.669614 -6.520562 -18.407831 -4.091159 -7.8590198 -24.255854 1.4336603 -1.828851 5.34811 -1.7004697 10.431729 18.936476 6.039503 15.158236 9.801403 13.589439 -18.028076 2.618662 -3.7561538 -1.7864342 -9.052072 -2.900307 -23.976686 3.5065613 27.497215 12.234838 3.2231095 0.009469941 -4.6433096 11.337967 -6.7934732 -0.72611094 -1.9062487 -12.233756 14.388841 -3.4846225 3.5209272 -7.8512797 13.722659 4.2246017 6.264112 -14.069506 -3.14486 0.16733567 14.4197 3.4110222 -0.4009087 10.32238 8.863317 28.137787 -13.267366 3.257533 13.566368 15.502318 -4.1719594 -2.2632043 -1.0066222 8.515616 -1.3047584 14.281852 16.490753 13.189208 10.896615 -9.738703 -1.2555346 -23.742815 10.115138 4.5989685 -2.4477644 10.254204 23.70721 -12.707476 9.933557 -21.358269 -3.6221251 6.2613645 5.087517 -5.312501 7.909433 13.700474 19.37091 28.464832 5.9493923 -15.920155 -0.4466233 10.079826 -40.620483 20.800295 28.045301 3.3417182 18.638119 25.37828 -16.824158 -10.324253 10.36069 17.003323 -3.0710828 11.729763 6.8378224 31.32148 1.7689676 -15.171274 3.3679101 0.3427874 10.010159 27.344122 -34.309555 -8.169482 27.282772 -20.357294 2.635682 8.73932 0.6409974 -19.770697 5.0357347 -12.351949 10.666458 11.999881 25.627384 35.70342 -2.9472547 -22.664127 8.515381 -15.070262 -17.098871 19.428257 0.27881604 12.873864 23.30724 -12.174773 17.785503 14.114578 22.742302 -2.2929964 3.828423 -5.3617697 -2.1548722 35.19604 10.773829 -24.937765 -27.946266 3.0929155 4.788257 -11.508907 -2.0224447 16.274483 10.198938 -7.2013564 3.254464 10.31917 18.549957 8.051105 31.925707 -4.928125 -2.9206178 -1.0932372 1.9017588 3.2100823 15.672912 9.683974 4.5947 -17.663326 -2.9522078 7.9491262 7.4976687 7.312975 -13.622046 2.0569744 -0.24455056 2.5771773 4.112781 -11.605308 -2.7542386 10.012628 -20.06418 -2.0236678 -0.9753456 -13.034632 -1.3896997 23.705324 -7.127135 -8.1732025 14.254841 -13.221254 9.369782 -39.98903 2.2684875 -12.795179 -0.12677374 -11.727749 14.799518 4.6213055 7.6721163 -12.027844 -13.257442 4.459916 1.9954029 27.669678 -1.2454585 -12.15117 0.60037035 -2.0202036 -4.773427 8.375494 -8.032065 8.225063 7.1473246 4.47641 -3.9231293 -6.8290653 17.514305 11.559249 0.5755397 -0.6068498 2.4698758 3.7561347 -5.309822 13.132983 -17.496927 -14.915724 -10.762548 6.440967 -13.014036 -1.2370182 -12.117461 17.592669 -0.78170764 1.559785 -14.435456 16.801504 -7.975347 -12.758433 -6.703438 6.9997907 4.7131376 5.048592 27.168808 -8.484728 -12.683283 16.220139 -9.915843 -8.564237 -3.8484275 -10.14306 -4.603609 19.036898 9.336356 6.5392413 -5.697298 12.995285 10.697222 20.254078 7.4493246 13.881533 -2.976197 12.156608 -16.149033 7.3403854 3.3702633 9.502499 13.004411 |
52,924,900 | 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and myristoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a tetradecanoate ester. It derives from an oleic acid. It is a tautomer of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion. | 5.9477806 12.252288 3.9196916 -11.087046 4.699196 -11.05451 -5.9385204 11.204528 -7.363149 7.293237 11.6711235 -12.851159 2.939453 -4.6666193 -3.3032093 -6.9101586 0.83144635 10.887363 -19.214542 0.8679795 -9.363105 -6.198074 -0.9659956 -21.263428 -6.6640396 11.406338 -0.32815364 16.87901 -11.263923 -10.948491 1.5141599 -8.044698 -2.742388 10.723232 15.071531 9.467323 -7.595251 24.478142 -3.261942 10.288962 -4.6480074 -13.143329 -3.1110046 -7.3694024 -19.681705 0.2736403 -3.0756166 6.5500407 -1.6786423 10.718309 14.173117 5.9770403 10.535366 9.991705 9.404949 -13.5956335 2.5975032 -3.2844222 -1.8657429 -8.144858 -3.4667645 -18.00716 4.35997 23.314625 8.308887 2.0291255 0.74716336 -3.326701 9.701119 -2.0743926 0.47235146 -0.20818889 -11.8377 11.017842 -4.2893624 2.132962 -5.973599 12.883462 3.956752 4.9143395 -12.009199 -3.1584444 0.040843606 12.179636 2.9418626 -0.4833328 7.6785197 7.5622478 23.412941 -12.332793 3.4039438 10.228199 10.807455 -1.9676688 -1.9857453 -2.1350796 6.5932426 -2.802748 12.127758 12.241847 11.248756 9.370075 -9.492006 -1.9437199 -16.486185 7.0602627 4.6963787 -0.6890751 6.590996 18.412966 -9.351156 6.878657 -16.37063 -2.4100573 3.7133865 0.39556015 -5.066669 5.8975334 11.37504 15.254114 21.375767 5.604404 -13.596161 -0.88816696 8.48815 -28.740599 16.933672 21.17904 2.063891 15.388391 21.091063 -11.583283 -8.70897 10.940605 16.217678 -4.106234 8.180848 6.349817 25.563759 3.64953 -10.999783 1.2009908 -0.6549335 8.911614 21.374926 -28.198946 -8.496745 23.264864 -18.028198 3.4706278 7.4575105 1.7119673 -14.066045 4.1735725 -9.741479 8.437352 13.270059 21.366777 28.524078 -3.8930068 -20.526903 3.636088 -13.385594 -12.82547 14.129098 -0.5273754 14.25853 16.772594 -11.277217 12.785248 10.17661 16.474714 -1.072511 1.2902812 -4.8395915 -2.839176 27.075178 9.630605 -19.59401 -21.494831 2.0288432 2.4288185 -8.800519 1.4261563 14.109768 8.869431 -2.041956 0.7476973 9.182721 13.754542 5.3591423 24.708704 -2.5981104 -2.1984937 -1.434256 3.1787968 4.078094 11.757531 6.7654395 3.0152967 -14.750524 -2.7811704 8.0711 8.2516575 4.947323 -10.532247 1.0521853 0.64902925 0.9037374 4.2675076 -8.412642 -1.7372572 8.33109 -16.102373 -0.15462826 -0.29349774 -10.758346 -3.1393232 18.510847 -4.8508086 -7.100506 10.3505125 -10.442382 10.058995 -32.762604 2.486576 -10.985114 1.0206008 -10.563342 10.996742 2.6847165 6.0921874 -10.3652935 -9.674591 1.935307 2.6549869 23.501839 -0.9940523 -9.18392 -0.38922256 -0.8013952 -3.1262076 6.352558 -5.1093454 7.278343 4.176741 3.378544 -4.182911 -5.3731833 14.228784 11.531964 -1.6538057 -1.4641697 1.5132806 3.5611587 -4.2874293 10.750661 -16.75636 -11.12186 -6.8945155 4.452848 -10.60274 -1.1003065 -8.762912 13.651699 -1.5399766 2.2042766 -9.697051 13.01444 -7.183175 -9.383408 -4.3953943 5.3338833 1.2636384 5.1712127 22.896494 -7.6833987 -12.026485 12.331816 -5.558138 -6.6841397 -3.2398665 -7.7274237 -4.561612 16.233925 5.444956 4.525963 -5.4609747 11.317408 7.9796495 15.361268 2.798019 12.128436 -2.3693008 8.831573 -12.781505 6.75184 0.7259023 6.53233 10.681644 |
53,477,570 | N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-23-(indol-3-yl)-20-oxo-4,7,10,13,16-pentaoxa-19-azatricosan-1-amide is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a polyether, a member of indoles and a monocarboxylic acid amide. | 0.44302416 13.040146 0.67884547 -14.556929 7.6683025 -9.057453 -9.2514925 11.072524 -8.57326 6.442666 10.892248 -11.698426 0.90643734 -0.73188937 1.3143406 -11.601019 0.99473166 5.1838927 -19.386711 7.9935136 -15.039968 -11.61908 -5.8357143 -23.002329 -7.210744 7.4458327 4.992116 18.920025 -12.948291 -11.876339 -4.6901035 -6.6735926 2.5695424 12.127194 8.302254 10.40824 -0.103133716 25.018917 -5.644701 9.829952 -8.723636 -7.25327 -0.9487691 -5.3052225 -16.016275 -1.9200113 7.5797153 -1.9112631 -5.7626085 12.894223 15.964422 0.98001206 8.440991 5.9008703 4.4850955 -9.2325115 1.5941005 -6.8278804 -5.165204 -5.7099977 -2.4104047 -6.5878544 6.3208632 9.019375 1.9265654 6.346019 3.7914135 -3.7767644 3.6085842 4.705539 2.1922355 5.3481565 -7.5533395 8.04191 -8.5122 0.6450559 -9.308435 10.243028 7.8769894 10.568628 -11.211564 -11.6123495 -2.97351 2.4120007 2.4169574 -5.4679766 1.5671037 7.8238816 24.784483 -2.0631952 -3.491633 3.227463 1.9976147 5.387201 -3.422951 -3.1021993 3.9655044 -8.77164 -2.5327325 8.572601 3.7218106 5.322346 -9.785599 -9.867382 -4.356359 1.3023403 5.8471546 -10.886998 4.096328 19.122616 -17.352417 -2.1558537 -18.00966 4.8177896 11.349203 -6.29386 1.3558178 3.0848558 1.1724089 21.440796 15.009901 -1.488163 -17.063396 -5.3368244 12.113641 -28.14604 23.004786 17.19218 -0.021710917 13.936945 24.028013 -12.533289 -12.795132 18.398724 14.311484 4.710297 -3.5963228 -6.8193574 23.453773 9.148976 -7.0898104 -0.08902216 1.4367939 13.301443 23.695665 -24.050898 -4.1000137 20.352365 -19.389845 4.074537 14.398072 0.7036785 -9.9309635 1.1976136 -9.1860695 5.280532 16.297527 12.793533 18.41405 -10.569846 -18.927998 -1.6710136 -13.549299 -12.342056 18.55643 -9.617594 17.745995 12.872236 -15.768338 4.3049383 5.9690814 9.51401 7.874753 -7.027336 3.2385795 -9.368375 25.28389 11.1128435 -20.375452 -19.891333 12.855423 -2.3896167 -12.450174 -0.1298581 10.473954 8.768151 -8.852548 7.5139866 3.2424426 7.644914 15.956383 14.352369 -3.7604167 -1.8230112 -12.571257 -1.451164 4.4256287 7.4266376 2.2542577 -0.49436548 -16.571402 -14.130812 6.8022814 12.870423 0.67161655 -7.0793147 1.9530737 3.005615 3.8802843 11.510527 -9.160608 2.094699 3.260533 -11.522944 5.984591 3.7860577 -14.147674 4.145405 4.791143 -0.50145674 3.5273678 3.5629551 -14.314248 1.1624455 -26.278904 0.5720577 5.318877 -2.0310087 -2.5891721 -0.7735658 -0.51614785 10.081715 -8.256677 -8.629503 0.5256131 4.7751203 12.321313 2.987287 -1.865334 3.4109135 13.879176 -3.568484 -3.066921 -5.9785137 7.514644 -6.0188785 10.235886 -2.0495367 -9.184494 12.195251 11.330332 7.1154947 11.078455 -1.5975149 -11.432744 -2.2959125 14.27209 -19.557793 0.70275563 -13.820198 4.825499 -12.698085 -4.1622896 -2.5717711 8.288015 -2.5009449 -0.4617933 4.463063 7.474584 -3.982162 -3.899748 -0.94768345 13.293131 10.873501 22.127455 4.987973 0.2511755 -7.043261 2.41365 -1.4221598 -11.088398 -9.998424 -10.05904 -0.14011604 18.069637 -2.8385258 6.274241 -2.206009 12.38455 -0.2906747 12.662306 4.4369245 14.180677 -3.5385756 13.961341 -12.742083 4.9459696 3.2229872 7.7206225 11.056992 |
14,353,914 | Lysidine zwitterion is a zwitterion obtained by transfer of a proton from the carboxy group to the cytidine ring of lysidine. Nucleoside used in tRNA Ile2 at position 34. Ensures the tRNA only charges Ile and not Met. | 0.2754401 7.1332793 0.55695295 -3.8409297 2.7147372 -10.96008 -2.7402818 4.480096 1.2041188 4.8483458 3.6435306 -8.484739 -3.001027 4.511997 0.6590371 -5.88147 -0.43031386 -2.4161885 -14.479981 5.543771 -6.4286723 -8.338179 -8.784295 -6.551181 -4.6884103 5.146124 0.20241281 3.803907 -0.79284424 -8.409868 0.2981084 -3.0072937 3.0626037 5.8462234 9.493365 2.186604 -2.5740798 7.2296467 2.0615294 2.2111723 -6.147419 -0.36584294 -0.89919215 0.2717128 -6.7651224 1.4502342 1.2198603 2.1616697 -2.657114 7.1422358 7.179843 -1.1099286 4.820388 3.2635002 6.3648057 -1.6976173 -1.3901169 -0.25990868 -3.0713577 -2.3215392 2.2898347 -4.8016233 2.4864829 3.902663 -3.8355129 2.149182 1.1937461 2.0375326 -2.901103 -1.7206527 1.3823053 2.8301854 -8.050955 0.21735133 -2.9666286 -0.8852662 -7.871795 5.7064905 0.26418537 4.215381 -4.441302 -6.916449 -1.911823 3.1711884 1.0883824 -0.7682493 4.2275476 3.5566661 5.559801 -2.5136888 -1.7429627 -1.567769 0.862015 0.88051605 -0.9611722 -0.8962445 3.2765872 -0.24860282 -2.818294 0.6906212 4.378085 0.93861413 -7.576442 -0.8233271 1.4557815 1.2116224 2.9496012 0.47286755 1.8528812 5.316324 -4.7868185 1.0654111 -3.6100214 -2.5025952 10.201199 -3.6351454 2.3534222 1.6390346 6.7653146 8.841856 8.517582 -1.8190551 -10.199285 -0.5570562 4.5422754 -11.57568 11.891679 8.131777 -3.2540977 5.4835443 6.3588576 0.79403824 -7.8266573 7.4461565 13.583508 2.3075604 2.058412 -2.3682606 12.320871 5.124227 -3.0076938 0.58561593 5.007825 5.574857 14.346753 -6.6303415 -5.6628304 10.769992 -8.702659 1.9687544 8.40982 0.15625009 -10.368866 1.1646602 -2.4954133 3.2548535 11.020621 5.7421784 10.407511 -5.035725 -7.637576 -0.36251664 -6.406041 -4.3120947 5.996997 -5.7896967 17.013758 5.512383 -4.513167 1.8873512 3.0840216 3.2542238 5.619155 -1.7038388 0.88421375 -0.4738068 10.165869 4.867918 -3.9017816 -4.872099 0.26829726 -0.9301297 -5.696074 -2.685982 5.022224 -0.95535564 -1.653794 -2.735935 3.3712003 0.68913954 10.34022 5.04698 -0.95926076 1.0417354 -3.9367418 4.0519276 0.59582365 1.3900099 2.5083642 -1.549272 -1.678441 -5.1124654 3.9290729 7.1127667 3.5411384 -1.1405329 1.6029845 -2.2030642 4.8241034 3.537941 -0.78689975 2.7679012 -0.35363883 0.35624444 0.84190464 4.905406 -3.3066373 3.2736292 4.081065 -3.45417 0.37535632 -5.4154086 -4.639653 4.1520104 -9.371297 -4.055526 -4.5110455 -2.6024106 0.8715663 1.7753973 0.24869138 4.607049 -1.4241803 -0.5232709 -0.6804875 -0.24188823 7.2601957 -1.0494293 -3.089505 -1.9040891 1.4423177 -5.796023 -3.4809637 -1.1217906 3.8693252 -0.38027805 2.6078975 -2.850005 -2.4130452 1.4100578 5.668321 4.690154 1.079617 4.6623354 2.3089192 4.571516 3.1759286 -10.610095 -3.4668183 -3.147454 -2.3848574 -5.3140755 -1.9155716 1.1272681 1.8021613 -1.147959 3.2940822 4.1415086 6.3091288 -0.90125275 -2.1896677 2.5340028 5.072253 4.2120194 10.034773 4.9667373 3.4925377 -2.0921936 1.4551287 0.601649 -0.77420276 -4.850531 -1.766779 0.33305347 8.195622 -4.6505537 -0.70063275 -1.8632491 5.215415 0.62018 7.068424 -1.4268761 9.655279 -2.3649578 2.940737 -9.766742 0.4307072 0.9355748 5.0398607 2.9445033 |
118,796,929 | 18-oxoresolvin E1(1-) is an icosanoid anion resulting from the removal of a proton from the carboxy group of 18-oxoresolvin E1; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an icosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 18-oxoresolvin E1. | 7.8132176 10.879344 1.5613812 -8.013041 -4.1405263 -8.910154 -7.2490387 4.503074 -10.459663 7.728158 12.756203 -7.231943 5.6569963 3.4616454 2.142586 -6.693037 6.528143 3.5635397 -15.094502 6.1639113 -4.6853976 -7.891484 -3.0720422 -9.445034 -7.9664917 4.2219267 9.44109 12.749737 -5.997964 -8.540791 -2.216704 -4.833672 -4.826125 5.885984 14.59208 8.107064 1.9981587 4.5376916 0.4543007 5.44044 1.4255286 -3.992281 0.4443388 0.62744135 -6.7063837 5.4255323 -1.3382787 0.32227468 -4.066625 0.4558971 8.434416 5.90402 3.4077265 5.414887 0.032106355 -2.7508965 -2.5700498 1.3087744 2.4014597 -4.9999337 1.8388088 -6.475659 -0.71922344 7.5650506 1.1181893 1.4209349 4.5128207 0.12968618 5.418367 -9.055494 8.048999 0.74093366 -7.96256 -0.32553324 -3.6609192 1.8814194 -8.096309 6.586385 3.118841 6.242861 -5.007268 -0.32070792 1.3859888 9.869205 2.1451223 -3.510598 -5.1976695 -1.1958745 9.099712 -3.103626 3.4960477 2.7556622 5.52498 -0.20642053 -2.2178066 3.6990523 -1.5922976 -0.61804074 -3.6697342 1.5372173 5.330269 -1.284775 -6.4027214 -4.3907075 -4.4524546 5.3114843 -4.3665524 1.5355574 3.1773343 4.8541455 -5.383448 -2.5309596 -12.035725 -5.407884 0.027489785 -0.25398362 -7.196872 8.226175 4.867384 10.054646 11.698428 -2.0025785 4.0569897 2.0000782 7.142574 -14.773736 9.517583 11.046107 -4.725451 6.091898 9.1349325 -3.4620314 -5.8701005 3.2592561 7.349883 -6.7219367 1.2076771 -0.79225266 13.248039 3.230887 -0.41225755 1.0526712 3.0816305 6.449251 8.180233 -14.930097 -3.7215407 6.3586087 -3.896828 -2.283164 -3.2438986 -2.2944481 -9.523716 3.2085307 2.6155539 -3.6460729 -1.3763825 8.308466 11.856227 -1.8253661 -10.713642 8.791012 2.500097 -5.5425706 8.079109 -0.94100875 4.2659173 9.640108 -3.367021 3.8753135 -2.9695156 11.954202 -1.3565358 3.5386937 -3.9480104 3.7249436 11.908367 4.722614 -3.7538855 -6.0887213 5.1728992 0.903093 -10.947038 -0.8545627 4.700821 3.034862 -7.293329 -1.2488999 1.6071607 6.099647 5.0914288 11.286299 2.7468486 -4.605207 4.7082944 6.7357097 9.272983 1.4990609 5.6924767 1.4343995 2.3225124 2.1925259 0.5751063 -0.5757306 2.1833472 -3.9074783 2.424434 -6.220239 6.8351955 -2.4028096 0.13690507 3.126554 7.460765 -5.9972053 5.4823284 -4.0363164 0.11715414 -7.6415863 4.7288947 -2.4622898 -1.1881007 8.693489 -4.9029193 3.7814085 -12.346349 4.5145035 -6.8337717 1.6419717 -2.9544446 6.08255 3.8812065 3.2956727 1.3149579 -4.025726 4.3946714 -4.7802815 3.4502552 -6.359418 -6.394892 -10.625959 -3.901085 -1.4883333 1.0026251 -6.376673 2.0069077 5.865129 -5.3883 0.7158763 -4.772499 7.0992575 7.8322153 3.7401307 0.8110868 2.5873418 0.8850488 -6.3603764 9.791608 0.34994647 -7.3749814 -5.3544793 5.8914084 -6.576206 -3.2979429 -4.1573753 0.7599615 6.0905647 10.996249 -1.2424941 7.5641294 -2.7217052 -3.2708147 -2.1143541 1.3159842 2.5085096 0.8581157 9.350205 0.7081584 3.8201733 4.4744263 -3.8283668 -9.248512 7.8959794 -4.4404783 3.7655518 6.902841 4.963771 0.8869828 -0.89869606 7.2551947 6.25705 6.8668404 3.0685256 3.1393723 -2.068495 -0.7066625 -1.8629305 -0.6757085 3.216713 4.6662374 2.743077 |
22,049,997 | PH 797804 is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an anti-inflammatory agent. It is a member of benzamides, an organofluorine compound, a pyridone, an organobromine compound and an aromatic ether. | -1.8193755 6.149272 -6.132276 -4.315185 1.2248204 -5.518373 -9.929542 6.0698476 -2.0128002 2.0630152 6.1720366 -9.563673 0.27726048 14.046594 2.821338 -3.3465726 7.0994415 -0.25075844 -15.142056 6.848036 -7.6703205 -4.165474 -0.8452296 -9.032412 -1.2112309 -1.2520691 0.79116267 9.933547 -1.8557419 -5.5097737 0.689256 -0.9830747 5.637418 8.163744 -0.9909524 6.9611845 6.1769023 4.1543193 -2.2257962 -2.3692272 -2.2979808 3.714411 1.9566302 -8.605451 -2.4096766 -3.9957929 10.209451 -6.2538137 1.9133874 4.03929 8.872744 -0.5386931 5.259306 6.4424677 -3.0714629 -1.219305 -2.115219 -8.556604 -5.617047 -2.462647 -0.30077836 0.9540664 -0.6760332 0.3349454 -2.0660279 1.9899417 1.3191577 0.89713705 -0.40747684 6.0113254 2.0912364 1.7020353 -2.156806 -0.40735945 -5.275299 -2.8140533 -3.4224532 6.6674347 15.216717 8.860592 3.4796994 -5.5266185 0.9865694 0.9400036 -0.4081451 -4.23338 1.1889677 -0.033967182 12.671367 -3.9318485 -6.751327 -7.1944036 0.8208937 -0.18120298 0.92380923 4.352907 3.2376816 -1.16589 -6.6979213 3.5993254 -1.2950436 -7.8346334 -7.8357115 -2.6637828 2.7605412 3.093674 1.7412746 -4.508692 0.68916786 4.5724726 -4.4245124 -2.579508 -4.3988166 -3.7765634 7.1520524 -6.189394 3.6317523 3.1768744 1.1683522 7.881097 5.0123334 -4.6033616 -7.2375417 -2.591099 7.5895452 -8.251847 10.551164 6.393589 -0.24119082 5.689906 9.455706 -1.1349983 -14.007953 4.472726 11.852695 5.788996 -0.25667393 -4.3044014 5.2354755 9.415919 -3.8064427 -1.227395 -1.6068885 4.767544 11.714872 -12.428029 -4.0972557 5.568819 -9.598368 1.8646736 8.074735 -6.7162547 -15.431016 2.9474764 -2.163772 -2.2221441 8.056805 2.771034 -0.12828992 -8.241899 -2.5555143 -2.743771 -8.0216 -3.9716551 6.3823385 -6.9360595 11.934489 4.9694405 -4.513338 -3.403521 -0.65817153 -2.4305112 13.477948 -3.198071 6.615398 -6.589404 6.543616 2.6181517 -5.247316 2.3970394 10.768695 1.3206323 -3.999419 -3.3799593 6.887411 -0.98996806 -9.944335 6.170567 0.14231391 2.971764 10.904456 -2.6613665 -1.7349126 -3.138133 -6.0150633 -4.2848744 0.70429206 -3.621963 -1.3097514 0.6633224 2.4749517 -9.387833 1.6578214 2.828307 -2.2586696 2.5270994 -1.624207 -4.270809 8.733689 4.2623935 -3.8578374 11.3225 4.142016 4.8020406 8.585956 1.8783617 -3.7781167 5.783757 -4.3230467 -3.2639716 5.561175 -11.220099 -12.016987 -3.3070626 -9.981813 -0.48225743 10.109698 -4.7192297 3.3727405 -6.0138664 3.8871517 14.580319 1.8941095 -4.74595 -2.5006616 1.6304955 -2.9481416 3.3430853 3.3562436 0.16793053 3.6303563 -7.9085517 -5.6694474 3.1625876 -0.122233905 -3.61019 8.59635 3.7832518 -7.3169284 3.394586 3.6000657 9.622992 10.747511 -1.0026696 -10.049697 -0.7580906 4.8187537 -7.077604 3.3206294 -10.209898 -0.60563886 -3.4419243 -6.513277 4.9469614 -11.220082 -0.59104496 -2.4857655 0.7909243 -0.47162893 4.060108 5.7062116 -2.9910233 2.942522 11.323329 15.735274 -8.332667 3.7695472 6.5702653 -0.40582553 -1.3191497 -12.5700655 -7.2350793 -8.794208 8.352697 5.881776 -4.4364777 3.0651104 -1.7449023 5.2375154 -0.6107039 3.1934156 2.2725115 12.447252 -7.2974715 3.382105 -9.120855 2.0928733 4.958086 1.8798256 6.3681197 |
86,289,443 | Aklanonate(2-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 5-hydroxy groups of aklanonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an oxo monocarboxylic acid anion and a phenolate anion. It is a conjugate base of an aklanonate. | 0.166911 4.839703 -2.0765178 -6.110384 -2.4341006 -8.159121 -3.4618378 5.1879745 -1.7040081 1.919556 7.1617713 -9.638375 1.5200245 6.0321994 2.2064083 -4.052976 5.0481987 2.8400388 -10.8116045 3.152875 -4.577401 -9.580454 0.023632914 -8.97907 1.9227436 0.28125906 1.6181998 9.960333 -3.157907 -7.710123 -3.2999623 -4.683388 3.1149971 4.8783913 1.4892913 7.3485208 -0.09840423 5.8901105 0.65079427 4.57789 -2.848937 -0.80157334 1.1012491 -7.892042 -1.9762683 -0.032480434 6.697812 -3.3626497 -1.2494752 5.171262 8.92146 1.0237743 4.49592 8.353632 -0.75827444 0.61211157 -3.9420955 -7.5311394 -2.8394878 -0.9701924 -2.2731297 -2.4038293 -2.8988771 1.3506844 -3.3739564 2.078855 2.874751 4.3106 -1.365312 6.5906115 4.519078 0.8182585 -3.473038 -1.5553811 -3.4111145 -4.7508187 -8.225772 8.050804 10.071052 11.070416 -0.7949458 -7.5977597 -0.75484776 2.5486104 1.7320721 -1.5124748 -1.1165787 -0.6421483 8.2371235 -3.36433 -1.8271512 -1.0316366 -1.1932545 1.870724 -1.0480787 4.10044 3.5989199 -0.8074189 -5.3352494 -0.095169 0.22376509 -7.610273 -9.828601 -4.51962 1.8930424 -1.4747233 -0.5939256 -4.8917084 1.6154422 2.1492405 -3.9834137 -3.7880871 -6.776646 -0.86616427 7.0306334 -1.7444892 4.423293 -0.0056981742 2.940474 8.883639 7.471641 -2.645105 -6.550658 -3.2301009 7.5418434 -7.6937413 8.606003 7.4348497 -0.88615704 3.687117 8.631599 -0.70560515 -11.559822 3.5998766 11.643455 6.018166 -0.584409 -3.770849 9.287467 9.48322 -4.238102 -1.5906337 -6.034265 6.1388283 10.288647 -9.712962 -3.6314285 2.5351565 -6.1191545 1.9067607 8.51276 -2.77817 -17.088137 1.4138509 -2.316001 0.05532848 9.161094 2.296823 0.78129 -7.5543985 -6.418597 2.0314162 -3.6255884 -5.0835266 7.214081 -7.3791785 11.196598 5.846463 -6.08024 -2.4274263 -0.6343785 2.8824105 7.9300313 -1.3193443 0.2513127 -2.0298648 7.942983 3.1269417 -2.5632524 -0.11343515 8.461002 -2.454528 -9.06889 -3.1921926 3.1120129 -1.690768 -9.946487 7.6743093 -0.8174353 1.7013347 5.6734657 4.683051 1.8581804 -0.38954985 -9.659613 -2.8083167 5.937014 -0.70098764 -1.4664619 -1.7371898 -4.1134787 -10.643578 2.0937233 4.911766 -0.5909403 0.6784672 1.5742865 -2.818426 6.4731274 3.3467648 -1.272082 8.252605 3.0472262 0.11493634 6.1110163 -0.8284717 -3.812403 0.94846857 1.995771 -1.9272358 1.4638427 -2.519911 -7.1967297 2.0045161 -10.79604 0.7954964 7.129756 -2.947734 0.41929442 -6.3559723 5.8328757 9.291264 0.6663998 -4.8841224 -1.1356515 -0.41881645 0.970969 -2.0909634 0.9095066 -2.4898267 1.1636739 -6.5848737 -7.567515 -0.027848661 2.3648372 -6.1473565 4.842414 1.7154869 -3.765358 0.43183926 6.186377 6.6949234 2.1135516 -1.3708185 -4.025805 -2.1074564 6.3668904 -4.7246637 2.4805117 -9.377953 2.1842306 -10.871572 -4.258541 2.4123893 -4.2656946 2.1104178 1.7063318 1.411996 2.0444157 1.2775462 2.2070532 -0.64235294 5.1226306 14.3579035 9.877173 -1.0407743 3.737246 2.2773414 -0.4602155 -2.9073927 -11.761256 -5.6908364 -5.3854146 5.3817124 6.888602 -5.077915 5.1215844 -0.9048062 7.9795775 -0.2417377 5.648924 1.8429039 7.0312943 -3.8851619 2.5864758 -7.7297034 5.6535416 0.8515669 4.145508 9.26299 |
11,742,055 | Ochrocarpin C is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylpropanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol. | -1.4139143 2.5893145 -2.4588783 -3.8072317 -4.252543 -7.3018923 -6.1526484 5.049473 -1.8063103 3.5695786 7.481968 -8.339446 0.52037203 12.213388 6.388373 -3.831748 10.025943 -0.41380584 -15.124938 4.081246 -7.0248175 -6.3001533 1.1523912 -7.637556 -0.8601054 -2.8572032 0.111925125 13.373937 -4.728608 -5.192301 -1.703581 -1.9485693 4.408768 6.719604 3.009427 7.5005827 3.7598205 2.1572049 -0.13881457 1.3174323 -0.653464 1.497243 0.18050966 -9.90992 0.17522177 -2.5090945 11.4118805 -5.057865 2.1197662 7.554174 8.791827 0.41172808 5.602336 5.4470363 -1.842127 3.7473457 -5.2779665 -6.7280684 -4.4293923 -2.9200761 -0.43695173 -5.515403 0.09842983 5.027724 -1.1962717 1.5032595 3.2660966 4.128054 0.19173408 4.8810115 1.3115046 1.0811584 -4.8216624 1.166542 -3.2963853 -2.83932 -7.590353 11.972939 9.674049 10.324529 0.36959374 -2.9838762 2.1988678 2.4776633 0.38524142 -2.6734107 0.8806244 -2.8520002 12.417769 -3.37746 -3.1823683 -8.633284 -1.054024 0.7608198 1.9408675 3.937237 1.6380666 3.2921872 -5.1247997 1.1027683 -2.3564286 -7.016815 -5.203703 -2.3030465 3.7592895 1.3904709 -1.8314643 -2.2663493 4.0036125 0.2330207 -6.4410567 -4.2502847 -6.645273 -2.265967 6.0524993 -4.191236 0.5377227 -0.21948296 3.5270395 10.285183 3.9870863 0.04197285 -4.8296933 -2.912693 7.4586525 -8.828921 7.6326885 8.067021 -3.620936 3.8235302 6.7553773 0.21885702 -11.561672 3.502062 10.21167 4.9436607 -4.793716 -4.235391 4.057728 9.579433 -6.43607 -3.723232 -3.1225083 8.097038 13.054839 -10.897438 -2.305468 1.4997576 -8.8899555 -0.84629947 8.440388 -6.756322 -18.582216 6.0130277 -2.8293009 -0.30927733 3.5170655 2.3394058 0.94555795 -10.054671 -1.5428528 1.9772719 -2.9404726 -7.2542543 6.5705953 -2.3405101 13.3076315 7.4655423 -4.614772 -6.1465235 -0.25872102 5.752677 6.7406383 -1.1680212 1.8682065 -4.470627 7.0145 3.1995873 -6.4531727 0.7916658 8.948026 -3.5262306 -8.41678 -1.3386976 3.1789098 -0.44772094 -9.3188715 7.1985855 -0.23917615 2.3405225 6.862174 -0.8446353 0.24157102 -1.8502153 -4.327519 -2.7262766 4.53396 -2.6807969 -2.2495046 -0.68748605 0.6883843 -9.07811 1.8746334 4.4895177 -4.080224 1.2311846 0.41149873 -3.5454261 7.869754 1.8748126 -0.8196706 7.6950397 -0.30698717 1.5204387 4.5342565 3.009101 -2.1392798 6.8588877 -1.1930335 -1.7456131 1.8029095 -9.641782 -6.862998 -3.9317226 -9.350403 -0.6836035 9.0561285 -2.3855128 3.5145595 -4.725978 6.729266 12.522785 4.00429 -1.7961707 -2.9459069 -1.1756903 -1.890798 0.74525607 0.28944343 -4.907897 0.6718184 -5.310601 -5.6670704 -0.32146135 2.3703506 -0.60740066 4.8364224 0.09645199 -6.9597287 1.3659171 3.2771444 8.641661 7.5760694 -0.51926285 -6.481432 -1.8212342 4.3362694 -4.998661 2.7460241 -7.3722935 0.1405191 -2.793879 -6.698157 5.54019 -8.077671 0.7339927 -1.3408277 0.82026327 2.5101206 6.082377 6.1391926 -6.1087985 0.24252623 13.151949 13.796122 -4.5820756 3.9876864 8.06082 1.0071149 -2.3369396 -14.175617 -6.38437 -8.655673 9.72077 6.4424086 -5.0042205 1.6398118 -1.2936697 9.737963 3.0100524 4.3199387 2.3973908 10.924574 -6.434641 0.6760062 -8.393144 1.0525335 2.2521672 1.9756361 4.209585 |
45,480,610 | Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-Galp is an amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp. | -3.6417415 8.872155 5.427512 -0.71228397 0.7687912 -25.33184 2.8865871 -0.7860814 15.269951 5.729505 -0.7721553 -6.820405 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050888 -18.814167 -14.158139 -6.5003915 -10.976693 2.8165488 3.4184933 7.470147 2.0028825 -7.3593216 3.0551584 -2.343244 4.1032 11.104005 21.169403 0.1931395 -6.7915707 12.531483 3.3900175 0.2795785 -14.058363 4.7865167 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463828 26.483076 8.889223 -3.8604295 12.765242 1.8578576 18.888317 0.13692938 -4.987327 12.330558 -4.5839424 -3.1429791 5.678321 -9.356169 1.5735581 6.6827927 -7.7801876 -0.2158545 5.515553 5.3411765 -1.6555718 -9.70321 1.2744743 6.075592 -12.320816 5.2357106 0.20912445 -8.515176 -20.865133 13.982515 -1.1725869 2.4864695 -11.0483675 -9.360183 -7.04356 3.5319602 6.787879 -2.5859206 11.884125 3.455969 9.940063 -4.138721 -1.2194475 -0.50835365 -0.63993907 4.344227 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918539 -17.53771 -0.68950176 11.661287 5.1059155 -1.494349 2.9004598 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825767 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570823 10.235925 -0.11029601 5.890707 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.3642783 19.973495 17.067009 -10.59051 0.04394277 5.359038 5.687135 27.89018 -9.418882 -10.139457 20.238844 -16.107197 2.8948712 11.367556 5.1148357 -12.438609 5.0127115 0.21614589 7.2066507 23.361748 12.585994 24.862486 -5.5214972 -22.964384 1.2551531 -11.084052 -1.084372 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.97272015 16.554815 16.061743 -3.8279228 -2.1670518 -13.540986 2.7911217 -12.452091 0.31195483 1.3533101 -4.830395 4.324677 -10.554863 4.408814 -1.2951686 8.643358 6.6898656 2.9924603 8.533209 0.7398002 9.830165 2.3937423 1.5452788 2.6700692 2.8579867 1.4173589 -1.9017892 6.8841615 16.625664 6.6409173 -1.3276875 -2.8442118 0.7935835 -0.20725232 10.26616 2.808643 -2.8236966 -9.599146 -4.775314 -6.601723 10.438602 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474765 12.499078 -5.117874 -12.32497 -11.976736 3.8907154 5.687753 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.57032 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291197 -2.8568513 10.682805 3.3170166 1.9003752 -8.680936 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934115 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.2441087 9.2020035 6.911906 12.634853 -2.5598238 1.4023808 1.0362085 1.3544112 1.3557961 19.31789 18.253464 -1.7847242 -8.603496 9.173966 8.298862 0.62770593 -3.561143 2.8585975 0.028368995 12.695849 -11.488305 -7.4234767 -4.991063 15.461267 4.7435975 6.3200526 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911391 -4.5876775 10.7449255 5.0460625 |
105,024 | L-selenomethionine is the L-enantiomer of selenomethionine. It is an enantiomer of a D-selenomethionine. It is a tautomer of a L-selenomethionine zwitterion. | -0.760822 1.1350417 -1.4545506 -1.6790086 -0.2214809 -2.7405875 0.29280815 1.7601397 -1.6843619 0.8474191 1.221746 -4.9970565 0.2655346 0.006232012 -1.2090495 -1.476917 -1.0865033 -0.32787284 -4.393651 2.3927827 -3.04884 -2.3301933 -2.1993392 -2.7284646 -1.3029883 1.941572 -0.2082465 0.9078483 -1.6533425 -2.799001 -0.042196326 -0.8273795 1.3235767 2.9550114 2.2940016 1.4771477 -1.5112357 2.2469661 0.80508447 3.033728 -0.9957039 -0.4521755 -1.3225067 0.09119074 -3.906074 1.0388895 -0.4850583 0.9003761 -1.7289369 1.9614105 1.4157177 0.4791777 -0.39556566 1.4202505 1.7393035 -0.0036299694 0.59833217 0.17794654 -0.31419334 -1.8224266 -1.2131109 -2.7225962 3.3037925 3.7544355 -2.344322 2.1350336 1.1289612 1.321 -0.8892132 0.9991984 1.0586106 2.243082 -2.944445 -0.2933538 -1.5477239 -0.051070973 -0.8104459 0.04279551 -0.2292173 2.2402563 -2.8295126 -0.8135358 -0.58109695 2.6425467 1.3145635 -1.8149687 0.65769905 1.7272472 1.9744458 0.42360657 -0.66412246 0.103982314 -0.30045503 1.2434425 -0.6237935 0.9845872 0.45434946 -0.9846888 -1.2146285 0.61261314 2.1864238 1.5411285 -1.287948 -1.1133847 -1.1064945 -0.9717852 -0.105820686 1.3435228 -0.56619596 1.4059559 -0.91223913 -1.1023606 -2.5346563 -0.32944447 -0.210584 -0.702183 1.7218294 1.1546903 1.751645 2.6404724 0.6606766 0.31121242 -2.7720273 -0.00412336 -0.1622283 -1.2579385 3.43015 3.2823734 -0.6940532 -0.47057053 3.6798031 0.20631889 -1.5653921 1.3667233 2.3611066 -0.9556186 -0.5355369 0.7662247 5.2758303 -1.0307199 -0.95165557 0.45949265 1.5873346 2.4644492 3.9170568 -3.9501314 -1.8373641 2.547005 -2.4265316 1.0232443 0.3880745 -0.6586687 -3.0403235 0.95488435 0.09943381 0.9570513 3.1111593 2.4728405 1.9301819 -0.14316274 -1.8493279 0.5788134 -0.96140236 -2.2275238 0.4339288 -2.8214192 4.002912 1.9385767 -0.5378728 -0.022047754 -0.8914621 1.6594099 0.7456222 -0.17550676 -0.25735873 -1.134997 5.704367 1.9922839 -2.9778218 -4.7272534 2.1190994 -1.3282981 -2.181413 -0.41566396 3.760148 1.9710243 -1.7518308 -0.9222115 2.497548 1.4941833 3.593182 3.4484837 0.6042388 -2.7019114 -1.2225885 0.9913958 0.30326718 1.0249126 1.1424909 -1.5012908 -2.6002817 -0.38685963 1.2783347 0.7256995 0.009898547 -1.0152795 1.3155023 -0.04710542 2.217125 1.3017063 0.5721412 1.2122165 -0.010191418 0.061121732 1.6909636 1.1297609 -2.2227175 0.61802554 2.7110736 -0.28336006 -1.2740588 1.097503 -1.8754097 1.6127576 -5.2262135 0.2724838 -2.8975627 -0.025918394 -2.9221103 2.6069918 -0.51477295 2.459772 -2.519882 -2.0447521 1.535012 0.9913352 1.8223107 -0.49034482 -0.27692083 -0.98521215 0.29454774 -0.06858447 0.49003989 -0.19233552 0.007649161 -1.575666 -0.77639765 -1.2495704 -2.0031002 0.6364107 2.2563124 1.5089526 -0.49688014 2.440922 -1.0008035 0.6242386 2.4870863 -3.233389 0.46261922 0.39884537 -0.33452934 -2.357769 -0.39284545 -0.70157003 1.806296 0.4511871 3.4288425 0.7512074 2.4158175 -1.4417965 -1.6512697 0.40823534 1.4716157 1.3174059 2.670909 -0.3242994 -0.23587939 0.0763834 -0.44555387 -1.3902829 -2.3248289 -1.1226206 -0.5379567 0.45150402 3.1648548 -1.0105573 0.22058295 0.58457893 1.6412529 -0.19130911 4.6060505 -1.2708776 1.4937997 -2.116639 -1.4415118 -3.0195587 -0.056060888 1.0206462 2.171741 1.0838363 |
13,462,116 | 12(S)-HPETE methyl ester is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(S)-HPETE with methanol. It is a fatty acid methyl ester and a hydroperoxy fatty ester. It derives from a methyl arachidonate and a 12(S)-HPETE. It is an enantiomer of a 12(R)-HPETE methyl ester. | 4.4214773 7.9752846 2.0262835 -6.1175246 -2.5915987 -7.6515255 -5.802542 1.3846657 -8.833516 7.4552655 12.409206 -6.9203525 5.383636 4.080977 2.5005043 -4.2826486 5.836894 5.9942856 -13.245173 4.3027115 -2.3029864 -2.6860778 0.065950856 -9.625671 -6.231321 5.010412 3.5520797 13.9702425 -6.090102 -6.165159 -1.0633531 -5.144635 -4.0523615 5.781559 13.002587 7.805528 -1.3761885 8.443013 0.26910332 5.483205 1.9975779 -7.265886 -1.205507 -1.750457 -7.9002614 1.6758525 -0.8143438 1.1901715 -2.3163025 3.3630607 7.731014 5.009899 6.1290016 5.651601 2.0384073 -4.801295 -1.84408 0.3714922 0.89263904 -5.359151 -0.20993403 -9.041938 -2.1314318 11.657099 3.0662315 -0.6276432 2.094163 0.38823387 6.4941106 -9.046762 4.943219 -0.543144 -6.2820477 2.849926 -1.223935 2.3948307 -6.7370687 9.511352 3.2959948 4.484152 -4.9409356 -0.19538948 1.4478416 10.801491 2.535798 -1.3998587 -2.598787 -0.7837621 11.037638 -6.95083 3.151787 3.7030654 8.48244 -1.6463046 -1.6997716 0.6268178 0.12070278 0.5073028 2.4485488 2.7086148 4.351034 0.421177 -6.18653 -2.5706131 -6.8260036 6.6821284 -1.3283386 -1.0444565 4.726123 8.536428 -6.316156 0.019118235 -12.231323 -4.6390142 -1.218914 2.554005 -7.1565013 6.292211 5.9891753 8.925868 14.084129 0.4241514 3.0883336 1.4295393 9.022154 -19.958485 9.586881 11.909877 -4.4190035 9.991869 10.281168 -6.725367 -4.6930795 3.5618083 7.9866357 -5.5021963 2.3075743 2.0778213 12.225674 4.7303586 -4.545124 0.77832866 2.7965846 4.5618973 9.6433325 -15.161642 -4.5164247 8.63076 -7.6152053 -0.88051635 -1.1444647 -1.4627948 -9.962092 3.3892627 -1.2890958 1.8412204 -0.34056187 9.764791 15.213657 -2.9188302 -12.063026 6.6876435 -0.8060411 -6.0095053 8.6654 0.71914876 4.1176553 11.232006 -4.703168 5.888905 1.3107225 10.136056 -2.3845353 4.0569367 -1.9680732 2.614624 13.964172 4.5302806 -7.426411 -6.4865937 2.4392927 2.454692 -6.6998243 -0.6170613 6.8650365 3.2969544 -6.221461 -1.2530967 4.691282 7.1480927 2.5783608 11.90899 2.2786682 -4.0476313 3.357077 5.890138 8.0076685 3.6605034 6.6839595 2.4594588 -0.3223682 2.4044368 2.9696898 0.07978208 4.625584 -4.3951035 0.9955388 -4.4486713 3.7692266 -1.9207518 -3.48597 2.3853307 6.2176604 -9.98274 3.5197492 -3.4102075 -0.18938473 -5.850382 7.0834002 -3.5618134 -2.5199325 9.147787 -4.828152 4.710617 -15.761979 4.257397 -7.607545 0.3582343 -4.5373464 5.8199935 6.2450957 2.886946 -0.7334564 -5.9289193 3.554338 -0.7901331 8.9518 -4.4031816 -8.278 -7.869737 -3.0973015 -1.1239808 1.9440936 -4.1458173 -0.54728967 5.4427752 -2.2041214 -1.104434 -4.4164925 10.184888 7.8248777 1.6056864 -0.8537796 1.1174675 4.2625256 -4.8361425 9.089413 -2.1644223 -8.576371 -4.579318 4.491479 -6.4110503 -3.3724258 -3.575167 3.862864 2.757094 7.561585 -3.1302288 8.157046 -3.0573606 -5.633288 -3.0097485 0.82166046 2.942739 -0.33693364 12.183479 -0.6961155 1.7247459 7.657169 -5.2459173 -8.951782 6.1518745 -5.932005 2.0892258 8.52731 7.144098 1.7427456 -3.9475071 8.319385 6.4468665 6.184433 2.67077 5.808418 -1.8029398 2.9788177 -1.5830554 1.8914773 1.9697233 2.7663822 3.2738056 |
131,708,332 | HP_dp02_0006 is a heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcN(6-OSO3). It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide. | -1.8797085 6.6923466 0.7124231 1.4423018 0.47634077 -20.957575 1.0869186 0.21841916 10.255159 3.747797 -0.034032285 -6.1646433 -8.8311405 5.989696 4.9107437 -3.0168264 2.8702157 -6.3579907 -22.18529 10.853548 -7.2151146 -12.492788 -8.236074 -5.267327 -7.280754 2.3614523 0.2001997 5.3718176 -1.4507077 -3.7388158 -0.14967632 -0.021302104 3.3374119 10.141124 13.861583 1.1747416 -5.843969 9.157146 1.2509645 -0.09207076 -10.214734 4.4780946 -0.5433295 2.3135426 -4.3416777 -0.0038375705 0.23843548 3.3269613 -3.055729 17.842325 5.1710305 -0.9157645 8.777254 2.7222168 11.2382145 3.2097697 -5.985634 7.985164 -3.9093497 -2.9980388 4.622834 -6.073436 0.20252123 5.3289332 -8.148334 0.42788804 4.0795584 5.101198 -0.13424298 -5.1598806 2.829438 3.7478693 -7.666488 2.633041 -0.04138425 -7.6457663 -15.243524 11.745009 1.5401963 5.5471888 -5.951012 -8.065775 -4.4989414 4.17913 3.9309938 -3.0093403 3.8063877 3.5820882 6.7133145 -2.8112679 -1.0213274 -1.7416689 -3.09377 4.2979403 -1.8013532 -3.9102602 9.339162 -0.12162337 -0.31434393 -2.2854264 5.6459336 -0.6202617 -12.590495 1.2310263 8.725366 3.1182334 -1.5351031 -0.51872116 1.346865 3.0851593 -8.965839 4.6752133 3.985418 -2.5305037 11.998036 -7.3317666 -1.8028715 5.53865 7.7995877 9.162003 8.759609 1.6742513 -11.529991 -6.242263 6.0010386 -15.283364 15.716349 5.593621 -11.216729 6.4680815 1.2143458 1.7758145 -8.506494 13.705186 18.598763 3.2845228 7.205574 -2.8104112 11.773349 10.725256 -6.721883 -0.6638577 3.0530953 2.2735069 20.21333 -4.891123 -8.547428 13.903808 -8.999026 1.6940653 9.409739 0.85912144 -3.8506224 0.47026753 -0.26065958 6.881957 16.326189 5.9860163 14.95993 -3.4913414 -14.625065 0.75498915 -8.120017 1.7296664 3.9632034 -3.5857449 25.126455 6.0952797 -9.470046 -2.236222 8.519885 9.425031 7.9237237 -2.0549786 -2.474238 2.3094249 12.139427 10.681314 -2.4924092 -1.0783795 -9.036053 4.289106 -10.312819 -1.0861127 2.840856 -0.8266596 3.1506584 -7.8492002 3.9017296 -1.3644255 7.320008 5.7386374 4.4587226 6.9382267 -0.02255674 4.7246013 3.8201091 1.6430466 0.6774074 0.24819224 -2.1213465 -4.114626 6.8256354 11.8715 5.55246 1.1094838 -1.6855955 1.1781057 0.53580576 8.197931 0.29444638 -1.4177265 -7.0775075 -2.2100148 -1.7777562 7.278333 -1.2003266 -1.7577934 2.8352306 -5.721806 -4.0412164 -2.8359916 -2.7113104 8.693289 -3.4710872 -10.443637 -8.913047 2.8807507 4.6131654 3.9911315 0.68974525 5.5627475 2.630065 3.0582254 -2.4696631 1.7059388 10.829318 -0.40487596 -12.289828 -5.3593736 -3.9070277 -2.98896 -2.0987115 1.0246185 4.6920314 1.1563523 3.76329 -7.324414 -2.9877162 -3.3419533 2.8946557 3.5196817 -5.533818 6.2243314 4.132142 8.162212 0.5892818 -13.585867 -4.267448 3.3388488 -5.7260942 -4.8289275 2.8404531 -0.06493536 1.3576629 -5.438091 6.914069 4.863319 6.712043 0.87846005 0.38582906 0.13372743 1.2175661 2.5002763 13.908269 10.97186 -0.77966034 -6.646518 6.2750874 4.121361 -0.26173824 -4.563378 1.9697144 1.8374177 9.52128 -9.68498 -2.9970093 -3.5714793 11.345014 3.5118346 6.4469113 -8.786276 15.321939 -2.1072583 2.0962422 -12.181278 -2.06574 -4.084585 8.268111 3.5919523 |
44,343,825 | N-oleoylethanolamine phosphate is a N-acylethanolamine phosphate in which the acyl group is specifed as (9Z)-octadec-9-enoyl. It is a lysophosphatidic acid-1 (LPA1) receptor agonist. It derives from an oleic acid. | 3.113287 7.274981 1.7987589 -6.7858 2.9311492 -5.641947 -1.7323971 7.1496525 -4.6382422 5.836393 7.203821 -7.3446465 2.292267 -2.0333343 -0.43686545 -5.0251784 1.301234 5.3213234 -11.643579 2.4208844 -6.144417 -6.11022 -2.9723969 -12.836403 -4.80875 7.8679867 2.0322459 9.53268 -6.3667 -6.595121 -0.2453705 -4.1357064 -0.25937513 6.972946 9.279612 6.777413 -2.6116867 14.534154 -2.4574132 6.1801157 -2.975401 -7.559784 -1.6409378 -3.177175 -11.655444 1.3676745 -0.39058608 2.006526 -1.8266168 5.466969 8.564614 3.3517632 6.9512515 6.045944 5.8339276 -7.6450906 0.9202261 -0.94929 -0.3142618 -5.502485 -0.32272202 -9.608663 3.152312 13.154738 4.940996 1.0370886 -0.08975928 -1.9212654 4.495858 -2.077821 0.49282998 -0.026200473 -7.136867 6.0411096 -1.2454585 1.5087465 -3.2468383 6.2778673 1.9529235 1.5092311 -6.3922276 -2.916005 -0.33654773 6.4449773 0.9731121 -0.54034835 3.6260135 2.6492176 12.760535 -6.699895 1.2963209 5.9401727 7.068986 -0.57306176 -0.7767081 -1.4380699 4.1333957 -1.5238588 5.757245 6.4474096 6.3239956 6.1272235 -6.4396706 -1.125479 -7.9386964 3.92814 1.7402065 0.25934488 5.0688653 10.93893 -7.399905 3.5292072 -9.025801 -1.2455912 2.466403 -0.7338387 -2.7030609 3.4925492 4.902681 10.082587 12.422999 2.8578756 -8.050126 0.30584 4.9031873 -15.702161 9.368987 11.3987665 -0.5587481 9.81847 12.176883 -6.120812 -5.4862 6.1904826 9.439705 -3.3410177 5.778292 1.8561981 15.428683 2.4332376 -4.777977 1.3123245 0.5963939 6.389663 11.664524 -16.459078 -4.87022 12.962068 -10.796269 2.1226165 4.3932114 -0.37559515 -8.600048 2.933632 -5.544775 4.176362 7.7831793 11.489848 16.028126 -3.2465005 -11.574591 2.5142994 -8.152963 -6.635182 8.912864 -1.2260318 7.489085 9.257256 -7.21243 5.7706428 4.470543 9.320265 0.77527976 0.5692831 -2.4267418 -1.4358289 15.038958 5.519245 -9.861059 -10.912705 1.2231064 1.1432785 -4.905897 1.3750777 8.706467 5.1260633 -0.8108077 -0.7341364 4.139064 7.0569973 3.1697524 13.615259 -1.2236327 -1.7164015 -1.0129223 3.3428097 3.3283079 5.7311783 3.0420942 1.011077 -7.802964 -2.029696 5.8361573 4.8142667 1.6694299 -6.085046 0.56378865 0.6509281 1.7442938 3.08514 -3.5117283 0.15442711 4.5856886 -9.323228 1.6308072 -0.88611424 -6.7352962 -0.7082437 9.622056 -2.7988012 -4.3717732 6.681057 -5.728586 5.6770034 -16.475363 0.94504696 -5.669012 1.2087024 -5.513223 5.187758 0.08138218 2.724469 -6.189464 -4.289137 0.037003446 0.43676066 11.402701 -1.3433294 -4.4227324 -0.7806039 -0.010504782 -1.4558867 2.9505587 -2.985378 4.344208 2.6063735 1.0770365 -3.3086727 -2.97695 7.9807863 7.68737 -0.73394907 -0.046447545 1.9640672 0.6646337 -2.6433947 6.922621 -8.659989 -6.565036 -4.6692014 1.5214577 -6.6353693 -2.2827115 -3.9404542 6.513952 -0.6437078 3.3569312 -5.039069 7.571849 -4.680054 -5.0776277 -1.7998376 3.6798954 -0.16401684 2.6468582 11.152414 -4.492268 -6.228022 6.098954 -3.737853 -3.8685632 -0.6127594 -4.593048 -2.269308 8.832688 2.0929554 2.4489994 -1.7997473 7.0006585 4.4253764 8.400545 -0.13434309 5.1610928 -0.2990743 3.9451275 -6.2311296 4.007951 2.1289523 4.981365 5.7090364 |
71,668,334 | 1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). | 7.269924 11.388745 5.4059935 -13.666171 3.0013003 -11.19512 -6.3966393 12.369575 -8.945911 7.8755774 13.859817 -14.159374 3.066248 -5.968885 -3.342106 -9.307326 -1.2217357 12.271161 -18.30147 -0.94436514 -10.94002 -6.5183125 -0.26747245 -23.345285 -7.1022387 13.4300375 0.22905195 16.940044 -12.472704 -11.277628 0.8729894 -9.967716 -3.0877364 10.691485 15.389586 11.180738 -8.232682 26.544764 -3.8290806 12.849952 -5.9730096 -16.020798 -2.3589659 -7.35507 -19.690113 1.1555848 -3.1177478 6.089784 -3.1714613 10.272828 17.049213 6.7072816 12.428616 11.038134 10.836177 -14.7955475 2.3711476 -3.866585 -1.7870779 -6.5825596 -2.5253272 -20.634914 1.4989908 24.138325 11.799266 2.3347263 0.2292402 -3.3950033 10.200368 -4.6706905 -0.13703692 -1.9004213 -10.977638 11.25156 -4.7101927 1.4684448 -5.399154 12.070357 3.8285947 3.6440003 -12.326544 -4.414907 0.117921814 11.974954 3.4659684 -0.1676962 8.626701 8.130036 23.761757 -12.404746 4.781658 11.751338 12.128894 -3.3209288 -1.2139815 -1.6557051 7.324641 -1.5464001 12.39672 13.288849 11.863565 9.289284 -10.203524 -1.9343699 -19.695595 8.278549 3.9198973 -0.29762262 8.178038 18.665901 -9.701753 8.580033 -16.254866 -2.6811595 3.9920952 1.6403071 -5.0734777 5.5450644 12.986157 16.503775 24.596722 5.4109073 -14.294855 -1.3275334 9.374119 -30.604702 16.046013 22.982761 3.3948452 14.952804 22.124033 -13.078555 -8.770871 9.522768 15.59947 -4.209147 10.607673 5.8158927 26.111671 1.4477391 -11.939737 1.5911461 -0.6516674 9.364989 22.15959 -30.289618 -7.9960012 23.007332 -16.546432 2.7625654 6.840811 1.1695728 -15.089674 3.2271378 -9.171982 8.06283 12.0021715 21.883625 29.716623 -2.4446359 -20.850601 5.7457757 -12.177934 -14.622106 15.008299 0.1227856 12.276355 18.16407 -12.661441 14.476051 10.398569 17.808598 -2.5093083 1.7952187 -5.343694 -2.3151143 27.517668 9.880699 -19.624088 -23.70647 2.0030105 3.7019522 -9.567667 1.9284618 12.669459 8.247379 -3.4095228 1.6026762 10.651893 16.474169 3.7734213 27.099216 -3.7930896 -1.1285928 -2.3835893 1.8332447 4.6609044 12.884401 7.3614864 3.4210737 -16.039474 -2.3260717 8.1662445 8.637666 4.7161245 -12.498874 2.1846166 1.3189592 2.3137913 4.0751305 -9.745448 -2.1438706 9.745248 -17.780046 -0.37815946 -2.6592302 -11.333494 -3.5433006 20.575823 -5.4625897 -7.8290644 11.540896 -11.808281 10.270634 -35.054993 3.3347251 -9.6861105 0.5220586 -12.955166 12.576051 1.8147092 6.1948233 -10.271758 -10.38935 2.7330534 1.3217014 24.715435 -1.7718543 -8.8625 0.35303408 -0.9099393 -4.791873 6.4854903 -6.5370216 7.53982 6.46113 4.1762514 -3.294441 -5.9857526 15.573487 12.044707 -2.6714923 -2.2543235 1.6122772 3.752412 -5.11128 11.9458065 -15.832591 -12.577504 -8.194918 4.7697515 -10.676446 -0.06076461 -9.132503 12.717583 -1.2652494 0.1167184 -11.956146 14.714893 -7.4331594 -9.944134 -5.8542104 5.407404 3.41799 3.6548092 23.93846 -7.147649 -11.74164 14.290572 -6.856702 -7.9646544 -2.7660456 -8.615522 -4.761942 16.97719 7.8726463 4.4986863 -5.84169 11.74274 10.419539 17.575085 5.604976 12.006245 -1.6481975 8.991217 -12.681761 8.712204 0.54807305 8.04856 11.190992 |
118,796,864 | N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the tripeptide L-alanyl-D-glutamyl-6-carboxy-L-lysine via an amide linkage. It is a conjugate acid of a N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine(2-). | -6.2103195 10.101685 2.8272443 -12.690756 -1.7799327 -29.256708 4.242179 5.4123926 6.089207 4.1058383 5.63475 -14.244187 -6.321798 -1.750774 0.35372004 -7.8189907 2.2563024 -10.415584 -29.895576 16.108318 -15.8945055 -23.199213 -14.216044 -15.395106 -11.247134 4.2259383 10.031433 10.7972145 -4.568194 -15.903973 3.3412056 -8.15834 4.2498193 18.258228 18.520498 9.234369 -6.7435837 16.244808 3.144905 13.487501 -11.358968 4.5838094 -4.7919345 -1.4961302 -16.668013 -1.0895817 -1.2440457 11.140689 -5.62915 27.434385 15.305486 0.83415633 10.064594 8.860345 22.862783 -1.6586456 1.8481747 12.678676 -2.8092158 -6.2252116 3.4461362 -12.992033 12.092873 13.313333 -15.281355 8.787628 13.362116 6.960075 1.7813401 -4.175523 2.770356 12.007232 -21.830074 3.6612868 -8.178527 -7.0411463 -23.676334 8.322617 1.3010696 11.370967 -22.240599 -12.709527 -9.343232 10.760242 12.533499 -10.262276 5.793254 10.62579 17.16764 -1.3273894 -3.450825 1.2378979 -1.063913 13.880425 -4.0288424 -0.6399371 10.383057 -0.03230402 -6.3350744 -0.1135205 13.497113 2.9118428 -18.373642 -7.239982 4.867908 -1.7662098 -8.906586 0.99076575 -1.0409187 13.759126 -14.923492 -1.2928917 -7.0852947 1.3169184 12.346169 -11.704115 -0.70695007 13.867611 11.833086 16.470167 11.430027 3.5000656 -15.588448 -5.7885704 12.002195 -25.452662 30.323086 22.211687 -13.641233 10.30419 13.960088 7.099133 -22.21279 25.90462 26.624779 0.53951186 -0.9647369 -4.055949 35.578514 10.645078 -8.745029 -3.4467454 5.087011 13.885438 32.974083 -24.454113 -9.891648 22.42734 -18.69139 1.2017115 9.026836 1.4564763 -16.913342 9.6061535 1.5765735 3.9592366 26.878645 14.701415 28.731573 -7.7696905 -30.717718 0.8341899 -13.6735 -9.721942 6.93276 -12.117706 38.802437 14.244817 -19.343065 1.1589906 5.034594 17.98696 10.907294 1.0684521 -4.825253 -6.4224296 31.92575 26.410805 -18.022682 -20.32157 -0.2821357 -1.9221704 -16.886038 7.4442053 9.460491 3.95835 -3.2563033 -4.6560607 9.72644 7.7472186 16.995705 14.330585 7.102668 -2.2743528 -1.7670572 6.255344 6.8434634 6.3288608 5.0527697 -0.35269913 -9.3122425 -4.835022 7.633626 19.811735 2.3579044 -4.650544 7.349484 4.4422846 6.2028503 12.002661 3.5765328 -3.7669857 -5.8249116 -5.4391656 -0.13605371 12.329294 -13.557568 -1.3187166 13.052073 -3.2066727 -2.6860776 7.4027987 -10.63416 14.406864 -18.572441 -5.90685 -13.732753 10.18705 -7.0101542 14.266787 0.39514264 6.8446083 -11.004965 -4.462478 2.3111653 4.250336 14.448042 -1.2671027 -16.472044 -4.444946 1.7858189 2.6018229 -0.18954815 -5.727514 10.220906 -3.996686 -0.11613592 -8.813148 -10.561527 0.9886708 14.162139 7.362556 -6.3501525 10.345089 -0.74568117 6.247554 11.0704775 -16.874172 -1.6457158 3.9877648 -3.4319782 -14.74764 0.042382635 -2.4392567 4.802471 -1.5952476 11.440018 10.373747 18.358973 -10.405377 -1.498094 -0.6417569 7.0048957 8.487912 23.125137 11.247063 -4.841395 -5.799294 3.8653862 4.402069 -10.3499 0.34096572 4.1991706 5.09697 18.781246 -8.565367 -4.0181565 -1.0365677 16.013372 1.3368112 21.834425 -10.610632 23.67888 -8.993992 -0.100685194 -25.68175 -2.3410592 -2.9903646 15.457264 7.6874433 |
50,900,145 | 1,2-dehydro-2,3-secofriedelan-3-oic acid is a tetracyclic triterpenoid isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite. It is a tetracyclic triterpenoid and a monocarboxylic acid. | 6.795121 4.0441127 -1.1263394 -3.1790955 -8.863097 0.097584575 -3.7226553 -1.7451372 1.4211426 9.879905 13.817985 -9.970145 -2.3137355 13.561799 3.410503 -0.1913795 16.637617 -3.8865528 -9.434404 4.975117 -4.586823 -13.318049 -9.436848 1.7289764 -11.350354 3.1767316 -1.6011248 16.942442 -1.5181081 -10.42364 3.293296 2.4860919 -4.2754345 7.8364215 14.174002 0.13862745 -2.0459223 6.707165 -5.960542 1.114047 -7.3062787 4.7928195 17.59 -5.614757 -3.873174 -0.51640666 0.2245372 -1.2501888 -3.260297 3.7847872 6.958276 -8.246448 3.5735312 1.6372921 1.654642 13.309638 -0.63299686 11.979966 -1.2158538 -0.9503922 9.044532 -9.589336 -3.1744483 20.722155 -5.7036085 -4.4596825 4.1662374 3.6925187 3.1910932 -5.356426 -7.4002953 -0.016090192 -10.491568 -3.4829378 6.253651 -4.00037 1.4740223 13.0623455 4.879758 7.2366962 -4.3783135 -1.2576667 -0.9929056 11.998748 3.1833677 -6.5596547 1.2018611 -6.94128 14.124049 -2.9286053 5.1230063 -1.2854898 -5.91565 4.0788755 -0.43151176 8.741303 -2.075158 4.2769756 -8.269825 -3.5770013 2.9127705 -13.828789 -5.4556975 2.2982836 3.6028721 7.809274 -8.775024 -11.849001 -5.4707885 11.041435 -8.30148 6.119746 0.83260036 -2.91214 6.455308 -6.139056 -0.54494107 -3.0295987 5.7493668 11.462039 2.0742428 7.2497563 -3.25762 -2.1393652 11.521457 -12.975521 10.793798 2.543244 -3.1086667 7.806456 0.6331119 -0.3174136 -13.766314 2.0163472 8.469642 5.051093 3.3863242 3.670702 14.886412 6.8018146 -8.125597 -0.24101914 2.0383635 6.099768 0.98800576 -10.911283 -10.477746 6.1232457 -3.6103778 -1.1043026 -10.332379 -3.152907 -8.968642 5.151728 9.373394 -2.7783525 2.7362454 7.4378085 10.218301 -5.137724 -3.5783505 3.8562937 -6.1486263 -4.063612 -15.87479 2.0442579 10.932013 4.0957236 -7.2194653 -4.172349 1.8276148 8.093319 -2.3581057 0.99842393 -4.33368 -4.0333743 -0.6943574 8.775744 -3.0361638 0.9300535 -6.155821 4.4154496 -9.237232 1.0573986 8.531284 0.87953556 -10.533289 3.5579152 2.504649 2.0472274 10.857552 6.7166853 5.230632 -10.740403 8.014849 0.72448176 10.948931 -2.4041908 3.8415759 3.5472329 2.3530126 7.009548 6.165815 10.624847 2.734905 3.9687643 9.385217 -1.8897661 3.9429157 5.79672 1.3332473 -2.0653546 -8.254784 -9.472037 6.2593513 -0.13824922 0.71629095 -4.2522836 3.8111196 6.2411094 6.9355574 -3.7095587 -7.4635143 -1.1195801 -3.281455 -9.76234 -3.7463925 3.3912754 0.44013098 10.699164 -1.8131989 1.6786354 4.3824363 -7.1424685 4.134726 3.83451 3.9048529 -1.3569564 -4.524303 -14.715064 -5.42156 2.3689115 -5.8150487 2.3637278 -9.774965 -3.997242 -2.1234322 8.630466 -6.752705 -6.464078 2.197723 1.9202795 -2.276736 1.1098337 1.2851622 10.097054 6.558542 -4.4561534 3.474286 -1.7600504 -9.702692 3.3502872 -9.377703 -1.5075408 -5.737236 -5.625207 4.982092 -1.8665272 7.3536325 -5.141378 -0.24134082 -2.3541062 -4.0311084 14.018014 7.8417854 -2.3989873 -2.9174778 5.2130337 -4.3557086 -9.391735 -15.9031 -3.9446259 -2.1600037 2.0200527 -0.36055887 -6.0262117 -15.38174 1.3545067 12.06353 6.152002 8.920551 -2.7698195 15.8893175 4.708505 -7.479963 -14.803345 -0.3614502 -3.4383457 2.5778039 7.867889 |
12,309,316 | Dolabradiene is a carbotricyclic compound and diterpene that is tetradecahydrophenanthrene which is substituted by a methylene group at position 1, methyl groups at positions 4b, 7, and 10a, and a vinyl group at position 7 (the 4aS,4bR,7S,8aR,10aS stereoisomer). It has a role as a plant metabolite. It is a carbotricyclic compound, a diterpene and an olefinic compound. | 7.6110463 4.9333286 -1.329558 -1.5487736 -5.0987787 0.89631313 -4.805582 -0.877004 -0.9076128 8.618712 8.409364 -4.5198307 -0.21988392 10.561995 1.1116828 1.0369195 13.841274 -2.1320312 -4.51864 4.1394315 -3.403039 -5.6606874 -8.038834 1.3484591 -7.6470065 0.8102968 -0.3668641 12.17182 -0.31929895 -3.5842404 1.7064533 2.2650473 -2.9615998 4.7848053 9.74793 -1.8772779 -0.8158566 3.7199855 -3.4072683 -0.4771145 -4.6637836 1.1961367 12.712406 -1.8175026 -0.72013736 -2.4187617 0.5778341 -2.4858353 -3.3860369 1.8409761 5.255333 -4.669476 3.086008 0.82921064 0.30514598 9.360754 -0.6988167 8.190238 -0.9414 0.5043394 6.4823985 -4.8524737 -4.364553 12.484005 -1.1763496 -1.9760485 1.4115933 2.1350265 3.7050135 -3.8708405 -3.6084328 0.14970052 -3.9250813 -1.8990903 5.4604373 -3.2567713 0.20620808 10.247322 5.0654025 4.544361 -3.4069285 -0.97513884 -0.27386332 8.793744 2.5360947 -4.62733 1.6168773 -6.032035 10.986149 -3.8264766 3.819036 0.5118415 -4.6493134 3.255277 -2.5843499 4.9599276 -2.445868 0.9487873 -4.377759 -0.8861762 2.341046 -9.740397 -5.566315 1.5226829 2.6627162 5.8745775 -6.4089746 -8.09602 -3.3596463 7.351619 -6.179407 4.1301694 2.9575408 -0.6631115 4.1733184 -5.0158324 -2.2999127 -4.082405 5.4251785 6.715888 0.8049867 4.3059373 -2.4516664 -2.6442819 7.9231696 -7.8684807 5.2871766 0.17374557 -1.8315448 6.0611973 0.033083633 -1.1610756 -9.741554 0.87180096 6.128106 2.0207143 4.100717 3.0809863 7.3913455 5.07196 -4.4160924 -0.7702653 2.7176433 5.7483206 -1.1027272 -3.860164 -6.4519725 5.204448 -3.6215427 -0.20532155 -7.3207893 -1.0447791 -5.8659177 3.8715656 6.1187124 -3.0610516 0.9266889 5.436359 5.373057 -3.4762986 -2.268518 2.87473 -5.139866 -2.9832323 -10.7021 1.086205 5.369895 1.8852758 -2.5110857 -3.3827922 -2.0735688 3.1049826 -1.0863861 -0.92636096 -2.0514839 -2.566956 -1.7866278 3.971705 -0.32965446 4.1993876 -2.8452568 4.8567843 -4.481073 0.30685198 6.549756 -0.98232377 -6.3576007 -0.101859376 2.133867 1.5951099 8.1223545 4.862166 3.8751433 -6.9384327 1.9259839 2.301263 7.597936 -2.0432847 2.9766765 3.6558902 3.5996425 2.2718713 5.4213734 5.9054494 2.254524 2.4681282 4.0215483 -1.7909427 2.2582378 4.4090757 0.3000811 -0.14281687 -4.1441107 -6.4563985 4.438334 -0.092690155 1.930165 -6.2311983 0.619393 3.792348 5.733588 -2.6847825 -3.338635 -0.5341203 -2.1506543 -6.0477977 -2.6223733 0.013713526 0.023366693 6.36762 -2.1249726 -1.8233285 6.2200055 -3.608625 2.5679846 3.6680918 3.0221682 -0.6796415 -1.1278849 -10.13038 -3.9637825 -1.2032092 -3.6024551 0.27185082 -7.5411887 -1.3259585 -0.34928602 5.129552 -3.2853587 -3.0386887 1.3440396 2.0980334 -0.9418375 0.6656292 1.6944904 6.921841 5.871154 -4.255475 1.4205805 -1.7104106 -7.382726 3.260739 -6.3571777 -2.6485868 -7.362029 -4.2188416 2.6066575 -2.0783849 5.5907226 -0.4430803 -2.3258502 -0.885105 -3.1536376 8.093401 3.4030788 -2.9886336 -1.5437784 3.0313287 -2.5329618 -8.115873 -12.098384 -4.122805 -2.9749722 0.9546015 -1.9646525 -5.795727 -11.184363 -1.516953 8.220754 3.741635 2.8298995 -1.1557349 10.179453 5.3775506 -3.2356055 -8.198213 1.9585419 -2.5997994 -0.86924773 5.970394 |
70,698,356 | D-gamma-glutamyl-D-glutamate(2-) is a peptide anion arising from deprotonation of the three carboxy groups and protonation of the primary amino group of D-gamma-glutamyl-D-glutamic acid. It is a conjugate base of a D-gamma-glutamyl-D-glutamic acid. | 1.2046247 2.6332827 3.186488 -7.3224697 -2.8288937 -8.08247 -0.19046609 4.4557505 -2.37203 2.3001425 4.335901 -5.105252 -0.1324891 -4.322669 -3.5986009 -5.5984693 -3.206983 0.1227231 -2.9021738 1.5299065 -8.464156 -7.101547 -5.528498 -6.9763207 -1.3796096 4.402204 4.5534587 2.3559496 -2.2282302 -6.896575 -2.9739075 -7.8411145 0.5730785 4.920532 3.4574387 2.5583694 -0.45984632 4.846703 0.8586809 10.098016 -3.4597092 -4.5716233 0.53386676 -0.09520078 -6.3533688 2.653711 -0.4433377 1.9299707 -4.487674 3.8033562 7.716239 0.7403201 3.4598434 5.047134 5.1064873 -0.53699136 3.8466544 -1.3287902 -1.8913497 0.40338892 0.8989823 -2.3681834 2.5342236 2.1917865 -2.988832 3.4117224 3.6557493 -0.31345543 3.0475829 -1.0002785 2.2129066 4.5781817 -5.5575356 -1.3478122 -6.020961 -1.2562665 -4.0526295 -1.6065239 -1.1027851 3.9443607 -5.254234 -6.6153975 -2.2272823 1.974204 3.375719 -3.0408099 0.0256721 6.8178587 0.13986772 2.7602296 -0.76772046 3.0590906 -1.3773558 2.7055228 -3.635093 1.9205902 1.7313404 -1.2482948 -3.3074899 -2.400577e-05 2.4613247 1.1088672 -4.358491 -4.422956 -3.5262768 -1.644907 -1.4682099 -2.8316898 0.03801285 4.133331 -3.9175255 -2.5274978 -4.387419 2.018697 2.9843352 -1.0733734 2.8756676 0.5528438 3.6446838 3.5496895 5.9665537 -1.9716203 -4.132569 -2.339809 0.79493415 -4.9125094 6.800928 8.685836 0.020671993 0.5896418 7.2756815 -0.5563439 -4.640871 3.2848318 3.5165145 0.46457386 0.53844684 -1.898004 11.141928 -1.7479253 -0.4668145 -1.104166 2.4311328 8.013092 7.1473713 -7.006537 0.9531745 4.0275493 -1.7554603 1.3359877 0.41383538 1.484245 -6.301396 -1.5043087 0.8809583 -0.30693892 6.908901 2.639477 5.149143 -0.2729218 -9.419749 2.7692156 -1.495054 -6.3493752 1.9159062 -8.446348 5.6277747 2.8539128 -6.4209986 3.6501577 -0.061347693 4.175069 0.48467132 0.23292296 0.93228066 -3.028057 7.740301 5.6915984 -3.6547194 -10.260121 7.34242 0.1000833 -4.492162 3.4849825 2.8174672 0.13805416 -4.1661024 2.4723585 2.4966574 5.9271507 6.8020406 9.212754 0.057552293 -2.156924 -6.599278 1.286135 1.7833072 3.7515225 1.112656 -1.9053391 -7.170735 -0.9516052 2.5244694 5.7037015 -1.295625 -2.5729861 3.982907 2.7186117 3.2992382 4.531777 -1.3454076 -0.8567579 -0.53992075 -1.7684026 3.5502923 0.11006771 -7.2281857 -2.9645505 3.2671642 1.4533138 0.95301294 3.88496 -4.5705795 2.8192084 -9.046535 -0.68674874 -0.29263186 1.4628805 -6.1168213 3.2347908 -1.0392581 2.634429 -6.2104735 -3.3096054 4.2940965 0.02219236 5.997101 -1.520025 -0.12822944 2.0684097 4.8302755 0.4823899 -2.380778 -2.4428031 3.265706 -4.214135 -0.8815643 2.5842712 -4.4836073 2.3382287 6.939103 2.7199285 -0.91591024 3.850098 -2.2231483 -0.11317838 6.7797494 -5.0495305 2.0601864 -2.6413558 2.9167378 -4.939514 1.5616065 -0.41873527 1.3773696 2.6829169 1.5677357 1.1738725 7.207236 -3.4773667 -2.917873 1.8624178 6.4644804 6.503499 6.025418 -0.041569903 2.181174 -0.37476665 -4.2348814 -2.3386388 -4.2396803 0.3852651 -2.7297008 -1.8205898 6.2829986 -0.06347351 0.15864006 -0.2055935 3.7771077 -0.66299 11.981791 1.723303 4.1953883 -3.473685 -1.3228694 -5.700007 -0.06345382 0.13066581 6.9397864 2.3769968 |
637,760 | Chalcone is a member of the class of chalcones that is acetophenone in which one of the methyl hydrogens has been replaced by a benzylidene group. It has a role as a plant metabolite. It is a member of styrenes and a member of chalcones. | -0.0057586427 5.971091 -0.832142 -3.4358964 0.32293677 -7.415947 -7.0903516 2.7557726 -6.332661 3.484833 6.8289986 -3.51088 2.386523 3.173602 3.5676317 -2.733264 2.130231 0.9313043 -5.8563805 3.936805 -3.508142 -0.06899497 0.6013621 -5.656612 -0.37417236 -1.5101221 0.7616327 6.436218 -1.6245261 -4.556273 -2.622975 -1.8869798 1.4578202 0.89388585 0.57558006 3.8205526 5.4067054 1.1943322 0.3651582 1.294672 -2.4358013 2.6578798 2.2345815 -3.0962684 -2.3675416 -1.9820471 5.5306826 -3.1966603 -2.2688189 0.22155419 6.840602 1.0057151 0.7757635 1.2340605 -2.9408338 -1.9015391 -3.1673396 -3.7887933 -3.216133 0.6895811 0.47657683 1.0948639 -0.12665173 1.4565398 -0.81782067 3.7821608 -2.0466871 -0.62398326 -0.015665546 0.14320447 0.21779329 3.1655529 -3.370037 1.017174 -2.0104237 -1.5798088 -4.4518013 4.7257805 3.4714613 6.2970977 2.4326794 -2.327805 1.6073121 0.34845948 -3.0452368 -2.131213 0.020756781 -3.9567935 4.8438897 -0.45058745 -0.52184725 -6.052682 1.0983373 1.9158938 0.26561344 -0.5799908 -0.5538725 -1.0054543 -7.5354867 -0.6626194 -2.0630689 -2.0549095 -2.5770721 -2.0433393 1.4711038 1.7327716 0.65948564 -4.842816 2.2954712 -0.176581 0.073108554 -4.4474044 -5.257922 -3.4637558 4.458785 -2.8774118 3.1680224 3.603755 -0.009634584 4.271839 0.8469592 -2.0256155 -1.6524627 -1.330481 7.193813 -5.7405367 2.231792 4.383585 0.6608816 -0.029845148 4.1083126 -0.25448436 -6.3448067 1.0022571 2.9963229 2.5281644 -3.269759 -6.653749 -0.8671328 4.0392237 -0.44905615 1.661621 0.27150443 2.965815 8.146654 -6.626421 -1.0362508 0.81135595 -3.8897338 1.154507 7.4659896 -5.77326 -8.97353 2.3394248 -0.2408631 -0.3071926 -0.1213496 -1.2319989 1.8730041 -7.242363 -1.1763322 -0.3268018 -0.9318192 -2.1580853 4.6881905 -0.64268726 7.460609 3.8317504 -2.958607 -3.490456 -1.1520824 -0.53562206 4.5960464 1.0360492 2.7685251 -3.2579753 4.1015687 -1.1732216 -5.791421 -1.1764034 7.70398 -0.5619294 -5.608173 -1.3905053 2.4828248 1.1796403 -7.621919 1.5779549 -3.2583632 -0.41462737 6.231669 -2.2017918 0.12584013 -2.6508996 -3.4932244 -0.95495665 6.136934 0.20231235 0.07855445 0.36517584 0.50238806 -7.4600277 1.0619425 2.5056877 0.588714 -0.15489945 2.22992 -3.1150002 6.2498875 1.6552333 -0.70093095 6.606617 2.8775337 0.122917525 4.6226506 0.30754542 -2.410514 0.47007474 -0.31604216 -2.9927087 2.4143188 -4.368125 -6.387473 -2.7492685 -5.4648323 2.7248242 4.35655 -0.5268486 0.8738694 -1.2405354 2.3154511 8.259401 2.386494 -1.5260599 -2.461445 -1.3587779 -3.964989 -0.9939313 -0.36625832 -1.9484358 -0.9986793 -3.14491 -2.1882353 0.15646283 -1.5613971 -1.4742557 1.067317 0.115691595 -4.8696594 3.177083 1.4599166 6.1649146 2.7813487 -2.0013804 -3.4187376 -0.22135505 3.9884293 -2.0466888 0.074204266 -5.4979267 -1.4338021 -2.5801525 -6.015234 1.0185219 -5.522063 -0.79696786 -0.96233374 1.0304315 0.4885923 3.1273236 1.1825842 -2.5837376 1.9997232 6.4807963 5.207934 -2.910492 2.356619 6.067476 -0.12102379 -0.35200596 -6.706527 -3.8433318 -3.8249884 5.7993197 1.3578081 -0.9823489 5.0687017 -0.8143086 2.668138 0.4996523 1.1375082 2.2098866 2.874875 -1.2244583 1.7116516 -2.4938118 1.5214726 0.7112217 0.8193556 4.366845 |
102,967 | 2,4,5-trimethyl-1,3-dioxolane is a dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 2, 4 and 5 respectively. It has a role as a metabolite. | -1.4735888 -0.054867283 -0.02499529 -0.016790926 -1.1571958 -3.3845532 0.18389092 -0.689546 2.318892 1.0693696 -0.032235075 -0.55097115 -2.6604648 3.3812537 1.8618369 -0.19904865 1.9727933 -1.4151878 -6.9337654 2.3547294 -2.388657 -4.646341 -2.6027474 -0.04195205 -2.368497 0.3302702 -2.1753614 1.9915355 0.26968652 -2.8969254 1.4355667 -0.5538651 -0.14780891 2.0351157 5.0360327 -0.2793392 -1.4719456 2.2339513 -0.9374943 -0.8189311 -2.3809545 2.3080587 -0.09748248 -0.7856254 -0.197735 -2.0791347 0.13769045 0.3409288 1.9843628 4.7090507 0.7577166 -1.4298489 2.3267434 -1.2143018 3.4156308 0.83523136 -1.7021316 1.5256956 -1.173435 0.92377704 -0.24441348 -0.6502828 0.032455157 2.0542252 -1.0108337 -0.0989956 1.4329001 2.2297914 0.9592791 -2.2499647 -0.94397974 0.79849076 -4.536905 1.5199054 0.1173407 -1.9907542 -4.4516973 2.716163 -0.42758533 1.8007833 -4.271062 0.31049058 -0.46029267 1.3637499 1.6835926 -1.3053229 1.7689664 -1.7893584 1.8163115 -1.2675866 -1.9113714 0.942084 0.20623088 0.2336325 -0.97705764 0.23258874 1.0883954 1.0929945 2.4133697 -1.548252 2.4142268 -2.1945884 -1.727343 0.63636935 2.2773223 2.19644 0.06861167 -1.7366488 -1.0592273 1.6513816 -2.1032841 1.5776558 0.24934427 -1.0656041 2.8798778 -2.4505973 -0.08365001 0.3419386 2.3151927 1.261789 0.8668976 1.6488423 -1.0403188 -0.21755974 1.8383778 -5.608962 5.12891 1.1616933 -3.051652 1.7965695 0.38518178 -0.29108092 -4.484744 4.82187 4.285598 0.81870043 1.0167007 0.26219082 3.1211474 3.8194966 -1.5571871 -0.34072763 -0.79759014 0.6874719 3.3689172 -0.7200432 -2.2756104 4.5758944 -4.342476 -0.09747593 0.6747461 0.37811446 -2.8889785 1.7274451 -1.1820698 -0.29858264 3.1032913 1.6190802 3.6023817 -2.6596885 -3.341383 0.91076106 -1.3783045 -0.1810536 0.8278532 -0.08452353 5.8600507 3.4823089 -2.7008924 0.13178258 2.6013482 4.1253448 -0.24606253 0.83680284 -2.112839 -0.67330766 1.642649 2.448537 -0.053717285 -0.74312425 -2.647938 0.33645096 -2.3442826 -0.12560855 -0.62707466 -1.4798008 -1.3598602 -0.1543981 0.6764338 0.12016297 1.3347257 1.5701761 0.3950768 1.1956193 1.9468675 -0.48482683 -0.05462673 -0.9148509 1.0861359 0.91648173 0.19100097 0.113546744 1.4459674 4.5816445 0.86777145 0.19452663 -1.151732 -0.43784592 -0.89380556 0.55768734 0.31601134 -1.4737641 -1.3808347 -1.9254593 -1.3923371 2.120765 1.7799237 1.3456271 -0.7742673 -0.29289097 -0.43158558 -0.70143354 0.6405379 1.0375712 -1.6686232 -1.3058947 -2.8737078 -0.36203605 0.9197815 0.6798149 -0.18264368 0.77961653 1.362349 -0.29138803 -0.8543743 -0.36746728 1.6396016 0.1672779 -3.67374 -2.138265 -1.0197417 -0.67550004 -1.4640131 0.022463586 1.6792406 0.8716663 2.292036 -1.4996411 -0.7067559 -2.6874056 2.1315439 1.0260476 -0.6480635 2.317157 1.404895 1.908182 1.1020707 -2.6848273 -1.551456 0.64050853 -3.480865 0.46310508 -1.5708039 -0.5522417 -0.2274217 -0.3278765 1.1929629 0.36326864 3.0740898 0.54390895 -0.20794979 -2.023372 1.2087269 -0.8673353 2.726418 0.810324 -0.13127902 -0.4452914 0.54127693 1.3707423 -2.1124382 -0.45589194 0.8402284 2.3953369 0.7339947 -1.8508658 -2.7179766 -1.3338614 4.2218676 1.0784625 0.51514333 -1.5926707 3.2117083 -1.7265992 0.2628063 -3.091144 -0.8722452 -0.78629875 -0.8863019 1.2121588 |
25,180,897 | Dorsilurin H is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, a prenyl group at position 8 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol, an extended flavonoid, a trihydroxyflavone and a pyranochromane. | -0.12337105 3.5723414 -4.7742844 -4.9874363 -5.2555313 -7.704333 -5.953754 3.8997223 0.588693 5.291336 11.334632 -11.982042 1.3320162 17.95012 8.86118 -1.9391457 13.004388 -1.9034188 -18.92032 2.724046 -5.4365664 -13.09796 -4.4482565 -8.170526 -1.1988013 -2.1354358 1.6013466 18.859226 -3.7618134 -4.2036033 -0.23366576 -2.0433495 4.745655 4.058326 6.920068 5.5737977 0.7759609 3.924477 0.70254004 -2.714869 1.1969175 -0.002963394 2.1216662 -12.527545 0.6712582 -2.348083 7.9331927 -4.9998555 3.2199402 10.761466 8.432916 -2.1905863 6.8444853 9.780975 1.4931605 5.625366 -8.29019 -3.4023218 -3.77634 -4.3059316 0.12927352 -6.496956 -1.5535204 8.701179 -2.7132666 0.74117863 5.190216 2.8550615 1.4274609 5.865221 4.1947346 -1.9301013 -6.5910554 -0.53387636 -1.4142534 -5.0875287 -8.717572 14.490621 12.756101 7.7719955 -3.9037259 -5.3580375 -1.0978 3.1521113 3.1580148 -3.0122378 0.8062131 -5.224496 15.271799 -4.3538175 -0.27565473 -6.0780935 0.53552425 -0.77902806 1.4119221 4.5521994 3.2746458 1.3025132 -5.8768454 -1.3566636 3.5710025 -12.677232 -13.430256 -5.041986 6.04439 4.1302333 -2.5341456 -3.505638 4.06557 -0.3470106 -7.3657007 -0.45457768 -6.0837417 -0.9909149 7.316558 -7.8715463 -0.379227 -2.4438198 7.5953207 15.566045 6.7371616 2.9180894 -3.1179948 -2.2298846 10.459761 -12.677963 9.66501 7.8446965 -6.7732177 7.1817636 6.5161476 2.2121372 -16.315868 5.1094074 17.125196 5.861951 -3.252888 -1.5989449 13.332432 13.182771 -8.277681 -4.4479923 -3.8755124 12.040645 11.448019 -16.521141 -2.7317305 1.4531276 -12.748563 -0.1931284 3.0771606 -3.730986 -23.440302 6.6343193 -0.701944 0.3252662 9.11813 7.814742 5.029572 -10.278319 -7.8374047 4.493367 -2.0266244 -11.502706 6.292073 -3.0418777 13.344447 8.904334 -4.9382296 -4.6980824 -0.58081007 10.409896 6.030749 -1.888985 -3.639932 -2.2255094 8.608563 6.2492447 -5.5773206 0.48044968 4.950449 -2.4567313 -13.42777 -4.801835 8.440374 -2.2690182 -11.592708 5.6381674 2.7378263 3.3814142 7.819527 5.908581 2.5766938 -2.109232 -4.692518 -0.47522825 7.310807 -3.039605 -1.1024842 -0.5523927 2.172489 -8.561614 5.108996 6.169901 -1.4090986 -0.6721835 2.0151253 -5.027771 7.1730046 2.1064842 -4.280498 7.860365 -0.9233103 -4.9511538 5.3654165 1.568143 -0.06158731 3.2567556 1.4519866 -2.739704 2.418728 -4.3765187 -7.957029 1.57863 -10.455252 -1.1670412 6.9088216 -2.4260094 2.7733016 -2.1974893 5.5631413 8.613337 3.9412894 -5.226334 -1.1043414 -0.0075223446 -1.1970116 -1.7336906 -3.3025146 -8.724217 0.60358816 -5.4728003 -6.2903852 -1.8165884 1.2370118 -0.45971474 3.7746446 1.266291 -4.6351895 2.7337525 1.5682552 8.040212 4.2454567 2.051192 -4.409029 -1.8697435 7.0827594 -10.260131 3.0931325 -7.1908226 -2.3878007 -8.969783 -7.422241 3.7709463 -11.057845 2.8257692 2.6456406 2.8408833 4.8587437 3.683492 4.588874 -4.769536 -0.6436028 17.102962 11.779835 -2.335955 4.2051964 8.702731 1.7581732 -3.9456878 -19.553425 -3.9688394 -10.371089 7.8691225 7.9207144 -9.444968 -0.89407724 0.6846808 14.332282 5.5528007 6.160577 2.0337822 13.300117 -1.7355999 -0.7925221 -10.806025 3.8529556 -1.098311 4.152492 5.5447974 |
71,464,576 | 2-thio-N(6)-(Delta(2)-isopentenyl)adenosine is a nucleoside analogue in which an adenosine residue has been modified by substitution at C-2 by a mercapto (sulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It is a nucleoside analogue and an aryl thiol. It derives from an adenosine. | -1.1588815 7.6856685 -0.22299191 -3.0730217 1.3705499 -9.875084 -4.032834 5.2948437 4.736787 4.9903083 5.424738 -9.497786 -1.7823471 10.56524 4.1904244 -4.3676596 3.1606808 -3.134385 -17.760391 4.561228 -4.930558 -6.6372504 -10.496462 -6.0739264 -6.905505 -0.54512656 1.072317 6.554196 -0.047861747 -6.0513144 2.2734637 0.92744756 3.024969 4.792585 11.11449 2.524796 0.20281196 5.464467 3.9957895 -3.9898658 -2.013229 0.80426013 -2.8441708 -2.1481726 -5.3310366 0.5245486 2.6617196 2.8115673 0.16279995 8.635341 8.01585 -3.7033527 5.80907 5.7566648 6.545245 -2.768337 -1.596434 -1.3197495 -4.2089415 -4.0674834 1.8616825 -3.0654898 3.7418113 4.206322 -5.7545633 1.3960586 1.0537164 2.1827986 0.0001108367 -1.1063335 1.7341763 2.037641 -9.19918 1.1054415 -2.2758224 0.5122336 -8.2279005 6.326727 3.6550355 1.61045 -3.7560153 -4.8673253 -0.05308509 5.8771286 0.8589051 -0.3462333 6.1067114 0.81723094 4.761463 -5.168648 -2.4331691 -1.8038157 2.944225 0.13182868 -1.0547234 -1.4836754 4.0943 0.32327917 -0.5104219 -0.9768137 2.0978773 -0.2659987 -9.2057705 0.14473087 4.8067737 0.8371057 3.0770543 1.2649527 1.2865239 6.5682116 -5.720217 0.30830893 -3.540798 -4.2013187 7.8255887 -5.8585873 -0.63322604 3.5229313 7.736141 9.515913 8.241924 -0.58717126 -8.498337 -0.8789031 6.660668 -10.631679 14.981188 5.443459 -3.7900457 8.821001 3.5219977 0.76404 -10.980797 9.740384 15.471471 0.8146228 2.1843116 -1.3588767 13.759462 11.75068 -3.1035674 -3.2829056 4.3185673 7.792885 11.338402 -6.696197 -5.2762365 10.524415 -12.648457 1.356398 5.657318 0.94628733 -15.586818 2.8081026 -0.09271374 -0.4544977 10.46544 7.490137 10.909582 -7.2725453 -7.7220078 -0.9527603 -10.109843 -4.5982695 4.219648 -5.6509056 15.605754 6.5009947 -4.682507 -1.5547498 2.196886 1.3317697 7.6960425 -4.1050363 1.0007005 -1.1957929 6.812502 3.987399 0.5163269 1.9509053 -2.2802103 -0.56832045 -1.9533062 -1.6801791 6.8365707 -3.9603615 -1.5826132 -2.6855862 0.096233204 -4.1855507 9.499806 1.5492071 -0.2616887 -0.8303927 -2.1096542 3.9445496 0.20648634 -3.2092783 1.637034 0.64272404 3.6114664 -3.3402085 4.5205684 7.689052 1.1421705 1.2123215 1.3166277 -5.5159073 5.3107677 3.9253187 0.47990626 5.201812 0.035217077 3.000699 1.9355831 6.959933 2.7502828 4.2044897 0.7174891 -3.3090467 -0.048998013 -8.9288 -4.6841507 2.0418937 -6.849447 -3.107506 -0.97562087 -3.7739003 3.824194 -2.3162727 -2.080669 3.3578022 -0.65749294 -1.0982168 -1.0162466 1.0359461 5.725155 -0.81655073 -2.2626212 -3.5127933 1.4598818 -5.238764 -3.114796 -3.0025084 2.6128497 1.8556873 2.4362037 -3.0050251 -2.3829398 1.4693096 5.062125 3.8201108 3.5381205 2.283635 1.3416103 3.7038171 0.8952567 -10.732856 -3.8932717 -2.2678907 -4.1345625 -5.6939487 -3.9806283 3.5652184 -3.2402604 1.1512784 3.1479518 4.7119074 3.8848183 1.1596483 0.36852068 1.5847641 3.4272964 2.4556098 9.766976 2.4115195 4.2571282 -0.70002174 2.7301722 1.828914 -2.2553449 -2.0705686 -1.8741447 -0.39427876 5.960157 -5.380535 -2.9253619 -3.1900384 6.5492697 -0.34178698 3.6037197 -0.41796106 9.829829 -2.6732433 1.3261428 -7.4707336 -0.67579687 1.6282222 1.058442 1.1733186 |
21,117,850 | Homoeriodictyol chalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4' and 6' and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of chalcones, a benzenetriol and a member of guaiacols. It derives from a trans-chalcone. | -1.688701 2.5355356 -0.6264869 -4.709449 0.3827137 -9.282858 -5.2361274 1.325604 -2.8082323 2.0642815 10.702736 -8.831409 4.41845 9.858728 7.8937454 0.03853248 5.29306 0.8209115 -11.858187 6.3768044 -2.7685487 -6.1770015 2.5538156 -8.087947 0.68220544 -1.0537484 2.0913038 10.195748 -3.437259 -2.245458 0.005854368 -2.3567412 3.5545683 4.512991 1.7531725 4.4147 2.779942 2.42918 1.6224215 -0.9844316 -1.734648 1.6150973 -0.72524256 -7.091731 2.479239 -2.503272 7.377362 -4.578594 1.7311889 6.541363 6.836753 0.4255355 1.5338203 3.2139568 -2.0263016 2.2039204 -7.576621 -2.0773075 -1.4613881 -1.6807914 -3.6168349 -2.0762606 -1.7692945 2.5892315 -0.581268 -1.7932496 1.3378947 0.95873404 -0.53242725 2.9715805 4.9215217 -0.3804766 -2.3230112 1.1683888 -3.8958316 -5.072228 -8.849886 9.919731 8.623732 8.330727 1.1189076 -4.5517516 -1.0952618 0.09114588 1.5073111 -2.432602 -3.5683157 -3.695715 10.045784 -3.1162996 -1.7225783 -5.7726483 1.0107436 1.1487303 2.2221692 1.0463189 2.4984612 0.15771563 -6.8572254 0.19093046 2.4345465 -7.404372 -7.3094044 -2.3651578 3.0194013 2.2485032 -1.2303609 -5.6581974 2.8997467 -1.7219968 -3.711806 -2.5990844 -4.392829 -1.6694498 6.8631206 -3.765164 1.5844184 0.7173311 1.2496102 6.7872643 4.761546 -1.0906494 -3.2497375 -2.5980904 8.108691 -7.871438 4.9842634 6.1874456 -4.9718513 1.8336605 2.0920725 -0.123777576 -9.558947 -1.2920139 8.838588 5.7136993 -2.2365475 -4.6481614 5.5776253 7.1982903 -3.097815 -0.3279291 -2.2682648 3.5334756 9.574786 -10.280109 -2.656405 0.5998193 -5.3230395 1.4136723 7.069661 -2.8568232 -13.444018 3.5953271 -2.5856757 3.6719863 4.9144416 1.0281656 0.64828044 -7.838945 -4.269815 0.5799614 0.43095332 -3.043725 9.10405 -2.7669625 10.207118 5.987434 -2.9067845 -5.047266 -0.45516348 3.8305702 6.037649 -0.7112443 1.7643174 -0.9468347 4.97286 1.272656 -4.7747836 2.6219766 5.5384135 -3.1654735 -9.797599 -3.6962237 3.8294895 -2.8444843 -7.316378 2.0431607 -1.8376143 2.7444558 5.212771 -0.111341104 2.2747908 -0.016294599 -5.4599185 1.1557348 6.6126585 -3.5547419 0.15206935 -1.309543 2.2420123 -6.8605065 3.1420088 2.721275 -2.034626 -2.1824474 -0.6119971 -2.674508 6.0987196 1.889464 -1.4586422 6.1196003 1.6257708 -1.9890397 4.585377 -0.047179513 -1.6410767 2.6779606 0.14545205 -3.1330838 3.0169096 -4.625549 -7.114624 -0.070871055 -6.516993 -0.075697735 5.093545 -1.0415684 0.4873843 -3.7511158 4.8768034 9.865241 1.5616933 -3.3276079 -3.7375507 -0.2946129 -3.456588 0.3938971 -1.2969863 -3.6910264 0.30624413 -3.4872913 -2.751165 -0.6978085 2.3304493 -0.57279265 0.3916342 -0.24185687 -2.2819026 2.8494005 1.164867 7.1041713 2.296819 1.2502002 -3.918742 -1.9418387 2.414159 -5.2865176 0.8583332 -5.202529 -0.19097595 -6.822577 -6.139524 2.1967397 -7.2768116 1.1933918 1.2457619 1.7838566 0.98307 3.6751828 2.4376154 -3.7529986 0.54103255 10.080017 5.4034166 -2.5195484 3.9879558 6.6447563 3.090551 -0.56340986 -9.496137 -3.6752708 -4.9539304 5.784034 5.6432915 -4.2826166 4.7966213 -0.035007015 5.7232637 1.8858289 0.796203 1.1032232 4.7137537 -1.3694073 1.550455 -4.2177024 2.779717 -2.7389135 3.4401538 4.164517 |
5,717 | Zafirlukast is a member of indoles, a carbamate ester and a N-sulfonylcarboxamide. It has a role as an anti-asthmatic agent and a leukotriene antagonist. | -0.14620677 8.277923 -3.9748514 -7.1715927 0.5403013 -10.252896 -11.649762 6.5727153 -5.0501604 4.3485985 12.131726 -11.091574 1.6568245 14.224201 6.5127363 -4.8352923 8.579026 0.795241 -15.0435095 10.382255 -8.930819 -2.719778 -2.6080024 -9.460699 -1.2960712 -2.587905 1.5475318 15.142511 -5.900727 -8.024179 0.41927087 -1.456817 4.3541207 8.700963 1.8888831 7.177358 4.1300006 6.0996704 -0.0921803 0.11386068 -4.4805307 6.6065874 5.884512 -5.3999104 -4.214632 -5.305434 13.747648 -6.8182 -2.4413152 7.77333 11.402014 -0.6361576 6.194179 5.453571 -1.4854565 -0.72783947 -4.7435536 -5.0832205 -10.22106 -1.707517 2.2176085 -1.5387095 -1.3818449 3.6878464 -6.0093017 4.4014764 -0.9757701 2.1892898 1.0845864 3.7661772 0.27255732 2.6498268 -4.5708365 0.87862206 -4.1471653 -1.8705642 -10.611787 12.523783 12.700267 16.063622 -0.3912995 -7.298658 0.17166 5.5819197 -0.7056503 -4.8326583 0.06395203 -3.4356647 16.437145 -5.173889 -3.5573227 -7.5256004 -2.2425792 5.395426 1.260155 5.4032307 3.5723825 -2.4666986 -10.782021 1.7582159 -5.565119 -8.482191 -13.117156 -2.513639 5.7495446 0.6981152 -0.74896276 -13.728394 0.2924278 7.39628 -8.060128 -4.5620694 -4.745943 -3.222512 10.507257 -6.412877 8.268268 4.9507127 1.7148892 12.636898 3.9632392 -3.210918 -6.833217 -3.9494119 14.732342 -12.534369 14.090812 7.5935144 -0.19940795 7.618761 12.008968 2.6027913 -16.235533 9.938225 12.401946 3.9787066 -1.1005304 -7.614639 5.6692123 13.234125 -4.8205986 -2.6623755 -1.5207517 5.013307 16.143957 -11.34811 -5.952133 7.8745794 -10.903852 2.7515047 13.5422945 -6.831751 -16.543205 2.2517262 -2.4946437 -0.82152224 6.307069 1.3882859 5.682912 -11.736113 -7.9542346 -3.4474478 -12.9351225 -4.596877 7.072361 -9.650401 17.025986 9.270874 -7.968062 -5.8520374 -0.49834567 -1.3409142 12.33219 -0.7198995 4.536183 -4.9218903 7.176264 6.8477163 -9.558251 -1.2369343 13.810245 1.9858489 -6.2258816 0.124269925 7.6059203 0.20536146 -9.271414 5.517561 -2.8442745 3.2732892 13.870043 -1.8930833 2.3737686 -3.7863066 -7.292096 -3.7181792 3.890018 -1.7323289 -0.6799032 -0.25606483 2.4889565 -15.67813 4.8694744 6.451565 1.5479736 6.5559573 2.8327122 -0.9868936 10.339505 10.015426 -2.936348 9.052187 0.9138508 3.7216756 7.765146 4.2001634 -5.0659685 3.2779129 -2.327059 -3.1660714 5.9909678 -11.562869 -14.509854 -4.0526714 -9.48024 -0.50623 9.454711 -3.3649004 1.8059062 -2.4543405 0.75438917 13.678775 0.7901841 -3.8235497 -3.3012624 3.7704635 -1.333656 1.8019596 0.8318968 -0.77753854 1.8753853 -9.061682 -7.02006 -1.2188053 -4.1463275 -2.8696988 9.086671 0.66419387 -9.231927 3.9209423 3.3267272 11.170492 11.083005 -2.3204424 -11.07611 2.2002234 5.9562 -7.255769 2.7499669 -11.353208 -2.5058734 -4.930583 -7.755295 6.133455 -11.165276 -3.3482494 -4.7576575 3.2977765 2.4907305 7.85715 4.059393 -4.641071 2.6451988 15.609868 18.293797 -10.965005 2.5499015 5.253525 0.99918514 -2.8001068 -15.612371 -12.162453 -10.152044 12.214034 8.371536 -8.585926 7.6398087 -3.2145936 9.51194 -1.6906135 7.060172 -0.8799945 14.575735 -6.797191 1.676678 -9.94995 0.36186153 2.447933 1.9203002 9.488677 |
53,962,883 | Ala-Asn-Asn-Pro is a tetrapeptide composed of an L-alanyl, two L-asparagyl units, and an L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine and a L-proline. | 2.234387 6.782015 -1.7600522 -9.714527 -1.2440898 -13.9337 -3.9076142 3.613981 -4.9170737 2.7125485 4.6168337 -10.419982 -1.3365748 -5.352121 -4.0288906 -5.483603 1.9494089 -1.7021848 -8.324425 6.0865154 -7.9851303 -4.6883044 -5.702513 -7.2291007 -3.8127766 1.6961795 5.6802897 7.287594 -4.765154 -7.8742714 1.0714436 -2.9509215 -0.6598595 9.138637 5.506081 1.9887931 -2.5110593 3.7691877 2.3758202 10.263948 -6.05245 1.5967624 0.17505263 0.6352668 -11.82151 -0.61296713 -0.72640955 2.1618986 -3.5887609 6.2795715 5.8335195 3.3917325 -0.8181686 3.458887 3.8723667 1.2025353 4.7248306 1.3548689 -2.7076123 -4.09911 2.4528008 -4.491045 6.5887175 4.020834 -9.625828 5.7612057 6.284042 5.719729 -0.079495676 2.599744 1.6851711 7.3053803 -10.392672 -1.6141816 -3.987937 -2.5416462 -5.279371 0.47312105 2.694454 11.202119 -10.699185 -7.694653 -7.023824 10.239535 8.862024 -7.4546695 -0.3604451 4.524511 6.9919634 0.020693704 -2.469792 0.36087754 -4.9638023 8.159768 -3.7899745 3.4319398 -0.3455962 -2.3730357 -6.2571898 1.3362795 3.8513548 -1.3588048 -6.674941 -4.278175 1.4628106 -4.8338795 -4.5380654 -2.2800589 -3.726434 7.9884114 -5.968971 -4.137425 -5.1480627 4.2025003 5.717443 -4.849976 4.169585 6.1665397 4.0680194 7.016625 2.0202966 -1.870289 -5.2351856 -0.46707708 4.087814 -8.197933 14.071553 11.505842 0.15429944 3.1654587 11.677815 1.8975611 -9.817408 11.120255 8.045601 -3.025749 -2.0519056 0.9217836 14.226674 1.4518358 -0.96710914 -5.8316154 2.5335314 6.447991 10.273276 -9.76688 -3.7928202 9.260948 -7.016198 0.101340115 2.2055588 0.32358542 -3.2953105 0.89056754 -0.5933218 -0.23257548 8.722976 4.9740143 8.390959 -4.463601 -12.369279 -1.3733048 -5.610236 -7.542667 -0.5811233 -11.046358 16.381746 5.1272836 -6.0488405 -1.5584614 -6.303934 5.090433 5.3584914 2.1951149 0.015848488 -4.04678 10.112031 12.266755 -11.067197 -12.598142 6.929781 -1.9387822 -6.63426 3.1833742 6.4163117 2.2839315 -3.6944375 1.1481031 5.2988653 7.79929 13.051206 7.645756 5.2593555 -5.5706077 -6.2596073 1.935068 5.6329985 2.9916842 2.8343012 -0.6860414 -4.686225 -5.161678 1.8972887 6.8142242 -0.75987303 -0.5210979 8.092033 5.7369013 5.079495 8.524966 3.6814501 -0.87043494 -0.14689352 -0.3284013 5.046864 4.301599 -7.07238 -3.4655983 2.7573388 2.5987453 3.842519 2.0313582 -6.261693 1.6538447 -9.690597 0.73788226 -4.706376 0.79380405 -9.474338 7.3424106 -0.68971145 1.3608441 -9.780331 -2.5375965 4.8357778 6.933769 6.904064 -0.9166254 -0.37305516 -0.66199803 4.1303988 1.5079066 -3.6130273 -0.34714106 -1.0062672 -6.2475333 -0.024016365 1.5869272 -6.0302296 1.5743126 11.769254 3.8352718 -2.0454366 4.568821 -3.2271442 6.0957584 8.438291 -5.3056707 4.2765656 -2.9808064 -0.16335317 -7.259957 -1.2405632 0.29071823 2.1183846 0.7462175 3.0693288 6.151766 8.954371 -2.8284438 -4.3027234 1.2639606 3.7974856 6.0583944 8.088825 -3.9475882 -2.706754 -2.047771 -5.945989 -3.1628952 -6.9698524 -0.46204406 -0.33388948 0.8756306 5.3785214 -2.6382763 0.8402675 0.5255819 2.553956 -5.7498384 12.243304 -4.268879 6.23645 -4.3741827 -3.2667544 -10.575852 1.6525848 -0.47808766 4.720375 5.573019 |
56,927,829 | N-methylquipazine dimaleate is a maleate salt obtained by reaction of N-methylquipazine with two equivalents of maleic acid. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has a role as a prodrug and a serotonergic agonist. It contains a N-methylquipazine. | 6.2083364 10.329796 1.0599071 -9.299427 -4.820553 -13.543244 -12.1199875 5.245403 -7.434733 5.9163675 16.323086 -9.418385 0.81695604 6.4160714 1.0121006 -6.235494 5.405983 2.0800188 -8.817253 7.5590487 -9.846467 -2.9187944 -6.279644 -13.506749 -4.5554066 0.83326125 4.2273746 15.49791 -5.5391793 -8.403577 -4.3757 -6.4515815 1.985866 7.873884 8.103297 3.471972 5.3806205 4.271187 1.1273333 5.691377 -5.4915533 -0.35166794 3.2155073 -2.2381973 -2.5798013 3.7690134 7.2442393 -8.403455 -4.3171606 -1.7305994 12.579312 -0.065118596 3.0093489 4.57908 -1.6820269 0.859102 -3.2024596 -1.5990925 -9.079551 -0.86945856 4.8022523 0.020161822 -3.1517048 4.2977066 -3.7319522 2.3150282 0.7143284 3.3335788 3.0557108 -2.217838 4.6197133 3.2610674 -7.981811 -4.7332697 -7.2997656 -4.0520763 -8.321852 8.232537 8.181962 9.738227 -3.8622777 -10.9390135 -3.3651178 4.0612144 0.9410428 -5.449443 -7.326132 2.045582 7.502247 -2.2961197 -3.3661299 -5.731597 -1.9239663 4.0831227 -6.085746 5.733514 -2.5664332 -3.442563 -9.898763 2.17549 1.6074585 -9.30445 -8.052107 -3.4801812 -1.5444385 1.6537554 -0.8495464 -7.512979 0.74262947 4.476657 -1.8543434 -3.7110648 -7.8029833 -5.0469837 16.109577 -5.7934065 0.12340258 3.8078182 6.109642 8.308252 7.6345406 -7.1216526 -3.207939 -2.0822046 8.437675 -9.118626 11.9163065 11.0760355 -0.7639484 1.9370257 2.4253514 -3.1415668 -16.276789 6.7269506 8.725978 5.055886 3.2560625 -6.276506 7.9488688 6.2738013 1.2681873 -1.0936649 1.7628862 8.416289 11.048894 -8.892464 -5.7882533 9.544583 -1.1330545 0.037177972 4.135676 -2.2521338 -9.970893 -3.0442183 -0.0017603338 -1.621397 2.588846 1.6027718 5.4625597 -6.5642557 -7.5655365 1.3881829 -6.791351 -5.667147 3.9843414 -12.198677 13.841287 9.687003 -7.0831275 -2.098187 -2.5042863 2.3542564 6.5397987 1.219189 3.9840956 -2.074369 3.889657 4.107694 -3.1771958 -1.956279 12.025062 -2.5321617 -9.115202 -0.69696844 3.975904 -3.9868557 -9.928597 5.8628836 -3.5227494 4.3712955 15.552134 2.6110392 2.59379 -0.89019287 -8.721906 1.9758651 7.583856 -3.2671585 0.31103224 -0.61300516 1.8282225 -5.661257 2.8357885 6.641304 -0.10041117 1.6668868 7.116607 -3.248438 8.864478 4.9331055 -3.0304027 4.4776416 3.425462 4.0778584 11.315715 -1.196459 -2.0746236 -6.9437847 -3.9514513 1.7449597 8.514027 -7.084058 -12.2708435 -4.0882874 -9.960186 0.9323094 4.4648805 -4.0894794 -0.6063671 -0.16097848 -0.8098658 8.8168335 -0.39050883 -2.4543629 0.62848616 -2.3243062 0.25533462 -3.2960134 -1.1003046 -1.3937128 2.8528976 -9.124178 -9.425575 -2.1573682 -0.47134638 -1.733078 2.5763028 6.7325253 -8.075928 2.4108517 9.683121 8.641616 5.3808894 0.10999325 -6.645522 0.121297285 7.874248 -6.5793786 2.3761616 -12.692711 0.5871568 -4.60422 -6.228448 2.9378657 -8.342073 2.4700422 -1.3861802 1.5596437 5.687174 2.845436 1.4707453 -1.2382267 7.3726726 14.442224 9.987047 -2.5569012 5.0457597 1.5590653 -8.080847 -2.2981114 -11.726661 -0.5217333 -7.118385 3.4016325 1.9213929 -0.85295105 4.8996105 -3.460926 1.3386335 -0.95593876 8.761159 0.63499534 7.10176 -6.894377 -0.13281606 -7.4001627 -2.9131715 0.81917775 5.523917 4.5535088 |
8,892 | Hexanoic acid is a C6, straight-chain saturated fatty acid. It has a role as a human metabolite and a plant metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a hexanoate. | 0.5360733 1.3325243 -0.15527573 -1.6116111 0.05760449 -1.4126954 -0.7457231 1.521177 -1.8831668 1.0765122 1.4220338 -2.867577 0.48292628 -0.62449026 -0.61850345 -1.7426577 0.62575424 0.4339219 -2.9731095 0.42188817 -1.4774413 -1.6553712 0.2718799 -3.350875 -0.37896627 1.1942352 0.26943254 1.9751903 -1.788543 -2.6910875 -0.42061037 -1.4787773 0.24057557 2.7220879 1.3138103 2.0591452 -0.9317303 3.637495 0.15647252 2.828323 -1.3120506 -1.0167068 0.21143666 -0.93175197 -3.2605376 0.37496516 -0.2865212 0.80784595 0.039242696 1.8975514 1.6458534 1.0312743 1.4267086 2.5877113 0.79619205 -0.93510336 0.7575216 -0.8444563 0.10297962 -1.1372497 -0.05523017 -3.227004 1.0993538 3.7053142 0.5173467 0.37713212 0.33662742 -0.47213417 1.1743017 -0.20254895 0.5778067 0.2172545 -1.9280088 0.7393012 -0.5137961 -0.70055914 -0.6356391 1.3724792 0.4130429 0.39343986 -1.3117074 -1.296222 -0.19203238 2.42649 0.70855504 -0.5744202 -0.024475314 1.0758696 2.7306814 -1.467439 0.3603797 1.968696 1.1008393 0.51554763 0.36931008 0.3400374 0.605467 -0.33475125 1.1179769 0.8223452 0.9552085 0.41857737 -1.7374951 -0.6118227 -2.2356503 1.5783265 -0.20954683 0.1438182 0.16467696 2.3327184 -1.1677905 0.83014894 -2.421045 -1.0410678 -0.342972 -0.19519575 0.4113389 1.7477522 1.1379453 2.3067546 2.3028798 0.8326502 -1.5804393 -0.7097162 0.62612563 -2.9186218 2.0832248 2.5544744 0.14956751 1.4945351 2.9314919 -1.1210092 -1.9517561 1.2944455 2.1200104 -0.07335179 0.89847857 0.9900275 4.9986615 0.7107323 -1.6733569 0.3325498 -0.39622194 1.7283245 3.167884 -4.4644494 -1.8971317 2.5261016 -1.9040864 1.2207258 0.39441735 -0.3161134 -3.0851026 0.97888726 -0.86573994 0.5331691 2.4229238 2.877015 4.2339473 -0.6709051 -4.008304 0.6024432 -1.5394248 -1.9686489 1.6290927 -0.8940296 2.8758864 2.4808438 -2.047631 1.7277967 1.4171302 2.622909 0.38503206 0.94444597 -0.7823389 0.1455254 4.2053328 2.2045496 -2.7670298 -3.172418 0.93055135 -0.3287477 -2.0423057 1.0769902 2.7205915 1.2821349 -1.467482 0.2871661 0.8994122 2.2309842 1.5091239 3.4064941 -0.11093389 -0.36075985 -0.38526478 0.33025038 1.4306384 1.9670788 1.4103489 -0.024417192 -2.1289995 -0.18267885 0.6915761 2.0475438 -0.648807 -1.4171319 0.6610872 0.29100484 0.48219618 1.0968317 -0.8685429 0.3914349 1.3263072 -2.523109 1.8075713 -0.5248175 -2.4912283 -1.5157725 2.4636145 -0.7024153 -1.172758 2.0932002 -2.2189932 2.3813221 -4.684312 0.66825056 -1.196203 1.1725847 -2.014198 1.0674487 0.40343383 0.368404 -1.737115 -1.6831644 0.25806728 0.7741811 2.979137 0.060665704 -1.6153984 -0.122597255 -0.21546184 -0.18599844 0.50770247 0.22081336 0.84167194 -0.76772106 1.0739833 -0.33101952 -1.7124202 0.9521705 2.4365177 -0.1615668 -1.2589272 0.42601103 0.45729148 -0.8700759 2.4295912 -1.2879597 -1.7149158 -1.7881325 0.8956816 -2.0802941 -0.8737082 -1.127705 0.8721224 0.58087635 0.7057125 -2.0914726 2.1072493 -1.0646443 -1.1533896 -0.78289264 1.7278447 1.4687744 0.32783175 2.0883052 -1.3449938 -0.6937164 0.83878964 -1.039302 -2.1830153 0.31061262 0.36425605 -0.5973982 2.2395 0.47932494 0.64871 -0.65116096 2.1216543 1.0494082 3.4823751 0.053226814 2.4239366 -0.77980757 0.42586547 -2.941445 0.94377303 -0.14971358 1.9000888 2.0017989 |
72,715,795 | Pikromycin(1+) is an organic cation that is the conjugate acid of pikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pikromycin. | -2.4645953 4.3410063 -5.634409 0.5555056 -4.004757 -9.615351 -3.5607548 0.6440203 6.035136 9.334555 3.9960296 -4.444179 -6.9024487 15.9454775 4.423263 -1.9367449 10.7805195 -3.87294 -24.270197 7.299815 -6.4752197 -18.263254 -10.206579 1.8411508 -6.5395546 2.8038507 -2.3303654 11.374101 1.9033475 -11.743305 4.1129146 -5.2014055 -2.5783617 10.391687 18.699902 -1.1499301 -4.6850457 11.9355755 -7.035646 -5.681455 -8.4038515 5.744801 4.5662456 -8.281802 -4.044046 -7.6699824 0.16278264 2.3370929 2.6480856 15.8976965 8.963045 -8.465594 13.316471 -0.58432126 7.9585037 4.768982 -7.6177793 4.2910943 -6.9114656 -0.2841953 6.2042327 -2.8478465 -2.0526905 14.95056 -4.536489 -2.443754 7.223368 9.231071 2.6539054 -5.014493 -5.866652 1.3401031 -13.963109 2.3166401 4.0023313 -5.958805 -10.803349 12.8583765 4.189788 8.519532 -7.716943 -1.9417775 2.5740883 9.238092 3.445549 -6.730947 8.897423 -6.9081883 12.96314 -7.9404078 -1.6371932 3.8395553 -0.29007128 -1.2772679 -6.497072 4.047544 2.0429275 5.924264 4.3355775 -6.6785526 5.6480036 -10.061923 -11.456056 1.3529247 11.228418 7.117917 -0.8414256 -8.652536 -5.875394 7.147247 -10.358739 0.46033186 -1.48378 -5.597465 13.585391 -6.289239 2.392213 2.5646834 8.37856 6.619647 5.155763 3.5351121 -8.188849 -0.27840608 10.4028 -20.586746 18.594004 2.9309337 -8.654817 11.944961 6.867025 0.8802433 -15.402795 11.997626 19.914793 5.052462 9.416403 3.4926991 10.39042 15.514735 -4.7507677 -2.8895261 -4.1836867 2.621324 8.891414 -0.7099798 -5.875681 11.555409 -13.679864 -1.8149933 2.7821903 -0.47090232 -18.339575 3.760651 -2.1558127 -4.1117826 15.645811 5.0406117 11.632958 -9.90915 -12.317029 3.550748 -9.287399 -1.5440729 2.797081 -1.4732245 19.519035 11.735739 -15.631315 -3.878894 7.2604375 14.843145 3.5818303 2.8802395 -5.7144594 -5.488553 4.55856 10.138194 -1.0429525 2.9487152 -8.698557 4.1187906 -10.154323 -2.8491063 1.3413112 -9.1990595 -6.2708645 3.1841695 4.86402 0.27569792 4.8204017 6.073318 1.1935371 4.8979635 5.467092 0.947062 6.624944 -0.015426031 1.1983889 8.150906 1.6613581 -4.7974997 4.800065 13.999968 3.930931 2.4496577 0.47968242 -2.0961335 0.501459 4.0213757 2.5188346 -0.6140069 0.44460255 -9.071689 -0.029826045 6.0142226 3.345666 2.3055387 -3.3809822 -3.2563512 -0.2297259 -9.206366 -1.4653451 4.5938506 -5.747558 -9.935472 -7.9946804 -0.952941 2.7103913 1.0248463 4.0717797 0.95425045 6.381941 -1.1497499 -2.9475894 0.75014716 7.611632 -3.685862 -8.068473 -10.353646 -4.9356 -2.209834 -4.5754747 0.8909824 -0.20349562 -2.152194 2.3502016 -0.10140141 -2.6734674 -11.0880575 9.240476 3.1059754 -5.0978384 9.935413 4.4190044 6.5184746 6.5573506 -9.6841755 -2.4583182 1.8651577 -7.996321 -0.06766382 -9.62647 -3.981175 -5.4193244 -1.6243285 2.9603455 -1.9375497 9.226989 1.8183866 2.292047 -9.080088 -0.20258847 1.8954594 9.012086 -0.3721321 -0.40657336 0.4891993 1.8813019 -2.9469202 -11.278001 -5.9248123 -0.24474864 9.136198 4.3827887 -9.739968 -9.800568 -2.1592631 13.791429 5.9372473 -2.2180758 -7.329591 18.645163 -2.4137683 -2.8071082 -15.929797 3.107519 -3.6501758 0.59112155 8.825192 |
21,171 | (S)-canadine is the (S)-enantiomer of canadine. It has a role as a plant metabolite. It derives from a (S)-nandinine. It is an enantiomer of a (R)-canadine. | -0.099620596 4.881318 -2.686843 -0.8296892 -1.50814 -7.338818 -9.517887 -1.2869723 -0.54071814 1.0989784 8.559947 -8.574889 -1.334815 16.157024 5.5517297 2.2099998 6.960569 2.2905004 -9.058434 8.478888 -2.6217093 -1.5785328 -4.409053 -5.7160788 -1.7894775 0.120560646 -3.706411 13.700922 -0.7604914 -0.10700157 5.233157 -3.1422732 5.433295 5.3746367 2.2311466 1.9674002 0.7572749 3.0278552 -1.5153104 -5.558453 -3.407144 3.4549158 1.8504529 -4.5136514 5.181023 -8.516379 7.7118096 -8.266999 2.3547807 3.1522224 5.0049396 -5.2369857 4.493604 2.8669596 -1.3948196 3.1439328 -5.7864094 -1.490839 -4.9150853 -1.9678996 -1.5935543 -2.275042 -6.771061 6.7904143 1.2269762 -4.4770555 0.8967897 1.5114824 -0.07992044 2.4195786 0.54682565 0.26692075 1.9492972 -0.73474705 1.4563972 -3.0352268 -8.190136 13.857367 10.304906 6.2386656 -0.74669605 -4.4398637 -0.022022009 3.3450277 2.4473102 -5.1634254 -0.6558771 -7.819352 15.450798 -6.203978 -1.7955246 -5.1320467 -1.9848928 -1.7925701 -1.6074251 4.698252 -1.6730976 0.883536 -2.6779368 -0.9675443 0.5589653 -11.150032 -8.433754 -4.042056 5.7800503 4.781527 -1.2712041 -7.9754243 1.4723399 4.483518 -2.959462 -2.0612147 -1.7496781 -0.6492708 11.725521 -5.7364793 -0.66284436 1.1852084 5.506681 5.134837 3.3386347 1.370225 -2.4873033 2.132982 10.365091 -11.425526 8.615096 7.30055 -4.544574 4.635991 2.1957312 1.8118826 -11.021899 2.5951793 11.506769 6.3829346 2.1897006 0.020485103 2.239115 7.6115613 -3.4814904 -1.0076967 0.11015183 4.324564 4.725285 -4.7692704 -3.0217524 1.0396835 -6.006036 2.5397744 3.644857 -2.6784358 -11.307293 1.4977591 -2.3630655 1.9865663 6.0565615 -1.4099718 1.9468396 -6.9402122 -6.9186187 -0.25521982 -4.4928203 -4.007039 4.1254067 -5.177863 8.967727 5.906788 -2.4910386 -4.562206 -1.1828399 1.785669 5.437423 -2.2393312 0.56968653 -0.72707474 0.480125 5.749918 -4.8004403 4.311845 3.3018384 1.1934514 -7.339163 -3.3616807 5.357485 -3.0115564 -3.7305152 2.3038173 0.15524143 4.2366953 4.3825617 -3.2182684 2.4077208 -0.46341085 -5.5179315 -0.10109365 4.259314 -3.7511945 0.599696 1.1169759 7.730779 -4.5592275 3.7355056 2.4170995 4.57938 2.2373917 -1.1864885 -1.7491403 2.0636506 3.9210718 -0.8084667 2.9408934 1.358295 -2.4212472 5.4410367 3.1726406 2.293 1.0575641 -4.721789 -0.6031577 8.953385 -9.64964 -5.6062202 -4.13637 -4.877019 -5.0042696 5.321525 -4.066238 0.6273403 -3.2958465 4.4395685 5.47417 4.4556885 -1.6864579 0.58479834 2.7423494 -3.2260935 3.2462578 -2.4011722 -2.4478786 -0.8310548 -10.182028 -7.315989 0.43724728 -1.5631962 -2.3561578 4.935987 2.0122252 -4.213227 -1.192734 2.06112 7.7128305 8.431999 0.88370866 -4.577111 -0.45827323 4.198524 -6.4522214 -0.15533064 -6.657002 -3.9419825 -4.4438376 -4.688456 3.799683 -10.790249 -2.1799603 -4.5256186 0.8864993 1.4116809 5.7855167 1.4100274 -5.3388357 0.4384446 10.290683 11.251305 -6.793515 3.0858443 3.6817808 -3.2023792 -3.706195 -14.768401 -5.476661 -9.646254 7.8961287 5.185283 -6.757398 1.9477141 -1.0344405 6.856699 -0.3118718 0.31906897 0.75763226 10.370386 -3.738808 2.9528353 -6.5724835 -0.27106583 -4.4223027 1.5015004 7.885741 |
118,797,944 | N-tetracosanoyl-14-methylhexadecasphinganine is a dihydroceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a dihydroceramide and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid. | 3.6794772 6.3725557 3.8273246 -15.880767 3.4506617 -9.6691475 -4.6601286 10.795668 -10.960813 5.490194 9.564619 -17.810593 1.2139505 -5.9794636 -4.24825 -7.8387003 -5.1784596 7.9842143 -16.119316 -0.96186686 -12.603233 -7.9140553 -0.8479982 -24.634356 -4.442418 14.760129 2.1028576 14.534924 -10.769155 -10.263078 3.2106633 -10.262413 -2.8582757 11.196274 12.608029 11.153471 -11.02223 25.035471 -5.4257083 13.914418 -4.3377466 -17.934114 -1.4460418 -3.8859363 -18.602928 -1.3616111 -5.6367774 7.791972 -1.2106943 14.827618 12.409108 6.67328 10.246033 10.311908 9.157244 -13.058499 4.9951544 -1.017983 0.97428805 -5.970037 -4.15994 -20.95805 5.3206015 23.751974 10.607772 1.6032857 -0.07730386 -1.7735429 3.7604284 -2.8565252 -2.2754765 -2.76137 -8.794031 10.375428 -5.0318866 0.39387792 -1.7148702 10.53927 1.9019665 3.0036266 -14.357752 -3.0102975 0.64741224 13.392594 5.5278735 -2.3581393 8.269632 5.8721886 23.997753 -9.141322 4.7528152 11.318475 8.606471 -2.1923707 2.91172 0.595276 1.1717255 1.5958163 7.6331544 14.914429 9.633213 9.553238 -9.458797 -2.0713692 -14.59013 8.137262 1.3323298 5.946612 5.6097794 16.795328 -9.638311 8.6855755 -14.886734 -3.0621967 3.4774785 -3.488328 -2.810712 8.501932 11.066991 18.732174 20.445322 8.734806 -14.935379 -0.090373114 6.5021987 -24.82971 13.299769 20.723522 2.2342355 9.526661 22.197584 -11.548752 -8.149781 9.131187 11.988092 -5.791337 7.2193985 5.2020473 26.172464 -3.6851923 -13.52294 1.9490578 1.667287 9.949266 20.356527 -28.199787 -9.225456 19.352112 -14.967601 3.0270154 5.4267263 -0.8108232 -13.188286 7.0868783 -9.19067 5.0482845 11.306575 19.017616 26.488867 -1.0552522 -17.465084 3.0370073 -11.339295 -15.044695 13.061786 2.9111474 12.239761 16.147892 -8.391656 13.243865 6.456127 17.552637 -3.258148 1.0045061 -6.2210717 -2.7744853 26.003876 12.597746 -25.531473 -27.865026 2.7299752 2.2825484 -8.883964 4.6503835 14.315942 8.715766 -2.9797142 1.8104093 10.855207 18.430525 5.1360927 23.40517 -7.264661 -2.2693894 -0.75526917 2.171821 0.8990071 13.2526655 9.662588 2.6418128 -11.432468 -1.8153096 7.447867 7.8338265 3.131753 -15.392085 1.4159064 1.095863 0.5912456 1.5379736 -6.1536784 -2.657341 8.747936 -15.715352 -0.6872415 0.24916914 -14.030718 -2.5197353 15.390113 -7.173813 -6.2786856 9.828406 -9.164833 8.88782 -33.398094 3.8493953 -9.688036 1.7014087 -13.334175 15.66098 -0.83225226 2.6145935 -11.709339 -8.274493 3.468732 0.18648532 19.903782 2.007221 -7.82028 2.8588705 -2.1116624 -5.7786894 7.3446693 -5.23005 8.378611 7.267534 3.7974732 -6.483257 -8.372859 13.21536 11.273256 -1.294801 -1.512324 5.014674 1.8684171 -7.0844855 10.633883 -13.126843 -12.331523 -6.566467 2.9549155 -10.451205 -1.0441049 -6.9429865 11.118727 0.31371492 1.928448 -10.926439 15.459491 -6.4088645 -8.785817 -8.350807 0.9986112 3.3719728 3.7172966 19.022491 -7.6576624 -7.300697 13.160224 -7.6707582 -10.537726 -1.1556262 -4.5722275 -2.95231 17.80445 6.9877815 1.4580553 0.116233796 12.79298 10.016694 16.642757 4.6995544 12.088477 -2.3056774 4.6818485 -16.231514 9.427745 -0.49889284 8.148363 10.174315 |
25,755,602 | 5(S),8(R)-DiHODE is a dihydroxy monocarboxylic acid that is the (5S,8R)-dihydroxy derivative of linoleic acid. It is an octadecanoid and a dihydroxy monocarboxylic acid. It derives from a linoleic acid. It is a conjugate acid of a 5(S),8(R)-DiHODE(1-). | 2.1569738 6.9432054 -0.060629196 -5.9697213 -0.759912 -5.679071 -3.6110973 3.6355414 -6.491161 4.446825 6.13723 -8.258347 1.330325 0.7990792 0.22768839 -3.3822875 2.028636 2.8986075 -9.6135435 2.6750855 -4.1623054 -4.078838 -0.4722786 -9.790222 -4.075347 5.1749597 2.8317084 8.784389 -5.293827 -6.0266256 -0.2328707 -4.183425 -2.2737074 6.1921673 8.899428 6.8363495 -1.3099705 8.2778635 -2.5010278 5.830062 -0.5332171 -6.003885 -0.95371664 -1.1941944 -9.1880455 2.0105357 -1.3023909 2.5863926 -1.7763429 5.684934 5.787906 4.1012855 5.2430625 5.2063546 2.935089 -4.218688 0.9830278 0.83314896 0.65620494 -4.133681 0.014915943 -10.16473 2.6877646 10.551873 2.5927699 0.8887894 2.013349 -1.379431 2.8153536 -4.3016543 3.0979629 0.721158 -5.0688295 2.9954944 -2.3436534 2.1048822 -2.8564405 6.1381683 3.140112 2.4336286 -5.5379047 -0.8739693 2.3655224 7.1956472 1.9446052 -3.1090539 1.1131593 1.7278073 10.090887 -4.936408 1.3995979 2.6082103 4.9959726 -1.5687027 0.17268468 1.1344683 -1.047765 -0.25639027 1.1113923 3.354746 4.1921606 2.1329298 -5.752877 -3.4747057 -4.8483834 4.458753 -2.966875 2.9665222 2.114309 6.9098296 -5.3149395 0.42563727 -9.12716 -2.993239 -0.32562655 -0.5368769 -4.305296 6.0042768 5.101742 8.35079 9.540627 2.8001382 -1.839144 0.47100794 4.2583594 -11.783967 7.262211 11.105934 -4.907529 5.3196425 9.545874 -4.234299 -4.3688936 2.06824 6.6731534 -4.5340633 1.3888667 1.3364757 12.41449 0.48219383 -4.0572834 0.2923764 1.6452793 5.8915734 8.150647 -13.198123 -3.1395373 6.7318144 -6.266485 1.1805463 -0.08113545 -2.055849 -9.415976 3.5430715 -1.8590022 1.0505503 3.424707 8.478297 11.472048 -1.6918406 -9.247673 4.085642 -1.6826696 -5.6389403 6.2314925 -0.14236762 5.4879255 6.138629 -3.648118 4.9362164 0.61576194 8.12259 -0.41929153 1.3645062 -2.0309217 0.73552233 11.345196 5.189169 -7.7548447 -9.2797785 1.4840434 0.76613903 -6.362457 1.4752768 7.112034 3.8534894 -3.4672182 -0.78515494 5.1968346 7.2963433 2.777011 10.39614 -1.0748765 -2.0932474 1.2509621 3.7409797 4.2946863 4.073029 4.184027 0.8052416 -2.0161133 1.0268136 2.1460593 1.8643624 2.766676 -4.8148446 0.5845449 -2.6393034 3.386988 0.27012062 -1.1329103 1.7751485 4.026457 -7.5166807 1.9030666 -1.9293513 -2.728418 -4.3942556 6.3654313 -4.316502 -3.036565 6.277212 -3.6818826 4.842115 -14.859584 2.4758966 -6.2989373 2.0887356 -4.7737007 5.870865 2.4276896 1.5200752 -2.0829139 -4.859647 3.569238 -1.3703388 8.47361 -1.547277 -6.186332 -4.0303397 -1.9598825 -1.2810256 2.0424285 -2.5972457 3.8766837 2.4444027 -1.9958262 -1.5726413 -4.798697 6.9978437 7.5458345 1.2487584 -1.0572057 3.8191392 1.5224828 -4.3219633 8.545928 -3.144681 -6.1528254 -2.7817962 3.5873468 -4.7077274 -2.4210522 -3.1212683 3.4010425 2.9791439 5.0860744 -3.8411899 7.0430565 -3.3898296 -2.5509124 -2.2910938 -0.2993883 1.6790439 2.3300533 9.3542795 -1.6914299 -0.36934516 5.122941 -3.5607429 -6.3815923 3.3095508 -0.8830092 1.0960667 7.5930233 3.6625662 -0.34143227 -2.2653134 6.519138 4.575833 5.473587 1.3267388 6.2747474 -3.0622532 1.0542911 -6.0359745 2.467554 0.6493329 2.6807027 3.1082263 |
5,921 | N-nitrosodiethylamine is a nitrosamine that is N-ethylethanamine substituted by a nitroso group at the N-atom. It has a role as a mutagen, a hepatotoxic agent and a carcinogenic agent. | 0.42034626 0.23206851 -1.5081067 -0.1018641 0.28961486 0.7782716 -1.1339247 0.43378037 -4.300522 3.7272582 2.5370648 -2.8449152 1.3184626 -0.496925 0.39641237 -2.021313 0.36550775 -0.9989389 -3.508387 1.1895523 -1.4359894 -1.1845423 -0.57598007 -1.4985086 -0.74304557 1.0109313 -0.95695066 0.89606625 -0.63713753 -4.159911 -0.25058484 -0.2686206 -2.5663936 2.6383133 1.4481384 0.9858951 -1.842549 3.5876746 0.9584967 0.94459176 -0.81679815 -0.8034525 -1.8453643 -0.5153896 -0.37599194 0.8751269 0.63913715 -1.758831 -0.8577105 1.1464655 2.0470579 -0.59597814 1.1818316 1.8390744 1.2285081 -0.19382437 0.21911511 -0.87736297 -1.3469706 -0.36280608 0.37909177 -1.8314182 1.2257339 3.0315242 0.38445836 1.3579887 0.9514004 -1.1018062 -0.4048633 0.98833656 -0.03570144 -1.6401494 -2.6409235 0.97809607 -0.7148937 -0.48992008 0.58337957 0.04846458 2.1498718 0.5848609 -0.56237084 -0.046951756 -0.7554375 2.3803563 0.338045 -0.62190324 1.5863171 1.2047904 2.531828 0.15147221 0.6109641 2.3299155 -0.8509156 -0.12931424 -0.7101869 1.0744945 0.4885386 -1.0314677 3.1758022 1.1661234 -0.0826213 -0.37742466 -0.9480133 0.54275733 -1.0560863 1.1029931 1.4247067 -0.16641094 -1.2018139 2.6867447 -2.9425547 0.77903473 -3.3518977 -1.1687415 0.12875868 0.8750712 -0.07207972 2.5250645 -0.4581803 1.4255836 2.0678823 -0.7888787 -0.64572453 -0.9523259 1.4158602 -2.6160226 2.5696707 1.8620511 1.1436979 2.6454318 3.8400142 -2.018613 -2.6408873 3.2033968 0.6696577 -0.22149162 1.3581064 -0.57334805 2.3837245 0.14214082 -2.221447 0.66644824 -1.1720291 -0.60954857 1.3858287 -1.7186692 -0.30311075 1.3998996 -1.2996445 0.26461902 -0.29930863 -0.9927223 -1.5185089 0.9005667 -0.23300487 -1.539448 1.395269 0.57197165 2.1897964 -0.27958265 -1.8083837 -0.013207473 -3.0088453 0.024706816 2.5685792 -0.08154788 1.9777819 3.05955 -1.9231944 0.715832 1.9453993 2.144428 1.0680385 1.7768843 -0.24101545 -0.8576338 4.012729 2.1062956 -3.2318354 -2.167818 0.39091074 1.6950145 -1.4762046 -0.014796004 1.1115241 0.7144536 -1.7697196 2.248591 0.19023031 0.27941057 0.8305874 1.8804786 -0.14430428 1.0850533 0.2424941 -0.38797158 1.0937816 0.99256486 0.7152664 0.7313436 -0.45467934 -2.2632146 -0.07004447 1.1959486 0.26967835 -0.50745463 0.6035968 0.544679 -0.3899997 1.1323084 -2.2708855 2.2568147 3.6546652 -0.6021983 2.0070217 0.50134337 -0.9126917 0.101436496 -0.14097774 -0.6402566 -1.5750431 -0.9782344 -0.685866 1.1722046 -3.1857882 0.7771206 0.915346 -0.7870293 0.23612592 -0.8139613 0.6976714 0.63616866 -0.4288562 -1.2825719 1.056393 2.2681093 -0.3919449 -0.9538651 -0.19835168 -0.1933147 0.21852499 0.37046582 1.3989947 0.45275167 -1.2474855 -1.2716676 2.3647277 -0.4282936 -1.4681382 1.419076 1.1849029 -0.43206573 1.3548098 1.2020305 -0.10094367 -0.8607477 0.8479742 -0.37688366 -0.24874364 -1.0564454 1.8447642 -0.23013833 -1.7801403 -1.3542506 1.2662779 0.99175775 0.73166394 -0.35290062 2.3511395 1.7652498 -0.6688451 -1.5393995 1.5638276 0.67768687 1.8786478 -1.4249358 -0.49095482 0.77295697 2.2400565 -1.0754434 -2.0999632 -1.2842598 -0.5357116 0.93824434 2.5032468 0.9152154 2.673849 -0.9709974 0.25231513 1.4762754 1.3890277 0.2858791 1.5187194 -1.178246 1.2760577 -2.1252391 0.9509361 2.63821 1.412843 0.8736106 |
86,289,489 | Oryzalexin D is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 7beta-positions. It has a role as a plant metabolite. | 5.4382124 5.018475 -1.0315075 -2.0110164 -4.4992056 -2.1883402 -4.8569016 -0.23597945 1.5429425 8.128644 6.915572 -5.7424774 -1.3635159 11.751068 3.410335 0.16852778 13.386534 -2.842949 -8.460751 4.5514956 -3.4703436 -9.434291 -6.0789423 -0.26561677 -8.519191 2.005546 0.39641637 12.777075 -0.5612347 -5.228559 1.2760782 1.9379475 -1.7782522 6.009511 10.583049 -0.3491303 -0.8944484 3.9555364 -4.122991 -0.8022148 -5.314861 1.3828766 11.8298 -2.2212555 -2.1470168 -2.0347984 1.2745521 -1.128322 -1.4059122 4.105145 5.5090113 -5.7280107 5.692153 0.5761761 2.1873097 8.040372 -1.5689921 7.1172037 -1.3414959 -0.86931604 6.3238173 -6.126717 -3.59146 11.885037 -2.7810733 -3.3085384 1.78599 3.7544456 1.9599636 -4.708431 -4.0656886 1.5292549 -6.8618927 -0.69085914 3.6657243 -3.7984245 -1.9444889 9.74287 4.2444634 4.3725386 -2.5008276 -0.91799045 -0.34125862 7.0493646 1.96961 -4.1925917 2.2617397 -5.222537 9.321712 -3.2768207 3.2693534 -0.80411226 -2.478452 1.9898262 -0.41831917 3.3512812 0.48130828 2.9592774 -4.722166 -2.5799809 2.6040478 -8.536692 -5.9381566 1.8431684 5.218651 5.667221 -5.5909014 -6.614294 -2.731187 7.1430554 -7.078218 4.229224 2.9828894 -1.6876698 4.413894 -5.232562 -1.4278725 -2.2081995 5.5629687 7.3841944 3.2623484 2.782879 -3.0072007 -1.9002521 7.222026 -9.713412 7.1826167 0.6009472 -4.0758986 5.4299316 0.4547704 -0.2772521 -8.068462 1.3796962 7.5014277 3.5162432 3.4248939 1.9459873 7.5443196 6.879348 -5.8065486 0.34428316 1.3599095 3.481091 2.7162127 -4.8047605 -6.917895 5.332432 -5.358809 -0.12283954 -3.642582 -2.252884 -7.010513 3.6063771 5.318474 -2.242391 2.9369006 5.6669407 6.940386 -3.9965203 -3.9645746 3.0011282 -4.0828958 -2.452362 -9.719004 1.5705516 8.493658 2.704314 -4.80241 -3.5524943 0.78740275 5.3729663 -0.20561872 -0.015406519 -1.9390849 -2.7981892 -0.9433353 4.9629374 -0.45139095 3.6716835 -3.3645425 3.7965837 -5.490399 -0.86342585 4.8474402 -1.135688 -6.8597965 -0.08829489 2.4818823 1.4593484 7.282676 4.336427 2.4405394 -5.49315 3.9656956 1.928545 6.315433 -1.8747652 2.7452226 4.171928 3.4640305 1.5532508 4.688345 6.652494 1.7761214 2.6166577 4.059963 -1.9999312 3.275013 4.599701 0.84238976 1.6605817 -5.4639006 -6.250604 2.203055 1.2850049 0.45044878 -2.5464954 1.3644544 1.1505702 4.846021 -4.561108 -3.4960947 0.6154482 -0.5856308 -6.926012 -3.1744432 0.85948825 1.7263861 5.1328225 -0.23259601 0.60775083 5.6688313 -3.2087564 1.553014 2.0263653 4.228768 -0.49936926 -2.6206007 -8.992644 -4.936028 -0.5505135 -3.646459 1.0875527 -5.2216363 -0.55478036 -1.2395719 4.193742 -3.4248598 -4.2276077 0.90751815 2.19508 -2.2093177 0.8767265 2.0799532 7.1843266 4.942226 -4.276057 0.9537107 -0.44758144 -6.674744 1.920228 -5.9626846 -1.6515049 -4.7633123 -3.7183487 3.8264627 -0.45726472 4.7210155 -1.2138549 -0.47273132 -1.9549966 -2.9065945 7.985339 5.2708163 -0.8449261 -0.9420488 3.7234209 -0.67341673 -5.8169284 -10.127447 -2.8385713 -0.55471045 0.989237 -0.9136562 -5.357479 -10.9694805 -1.0586293 8.453288 4.2331038 2.9623835 -1.5754031 12.133922 4.2549615 -3.4398777 -9.873148 2.5782595 -1.7246159 1.5441903 5.553952 |
6,927,056 | (S)-nefopam(1+) is an organic cation resulting from the protonation of the tertiary amino group of (S)-nefopam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-nefopam. It is an enantiomer of a (R)-nefopam(1+). | 2.3036292 6.679919 -1.2410429 -1.8714528 0.18705456 -4.6345696 -9.005936 0.69849616 -4.8162394 2.7800221 5.1115437 -2.5036223 -0.19463393 6.8922014 3.5976038 0.660296 3.9541698 1.6938332 -3.591541 4.3854938 -3.6871011 1.0655501 -3.1717882 -5.412725 0.034535058 -0.96860373 -2.427122 7.7473717 -1.1049491 -1.9912715 0.8669794 -1.2998117 2.1299725 2.108667 1.0862229 0.4942862 3.218646 2.5951166 -2.218016 -2.529289 -4.5401063 1.6343116 5.423727 -1.948102 0.2343832 -5.01965 6.326848 -4.796066 -0.77842855 1.5605279 5.987054 -2.0781372 3.4091492 0.29819688 -2.7129333 0.39187497 -3.2408488 -1.8334161 -4.8517575 0.8177372 0.10525322 -0.47018945 -2.9949946 5.088113 1.0669615 0.9749639 -2.5831487 -0.60220945 -1.0161533 1.2916123 -1.8713527 2.7606206 -0.9406486 0.25222597 0.9915381 -2.5698142 -4.2055454 8.074956 5.421187 4.693106 2.1148412 -1.6526085 1.2071841 1.8589914 -3.2019243 -4.790569 1.9370947 -6.1625133 9.575191 -1.854763 0.6188046 -6.7479367 -1.7122157 0.7051143 -1.9166547 2.2592697 -2.5439656 0.32068732 -5.1992855 -0.9065819 -1.4184715 -5.6134276 -5.532423 -2.1490998 4.9473886 3.253012 -1.1509495 -5.545322 1.6069518 1.5836254 -1.9780828 -3.5408218 -1.7898955 -1.9890578 8.398742 -5.633395 1.3927526 1.1672097 2.2513344 4.556128 0.6421277 0.8719695 -3.577644 0.100235835 9.21562 -8.731897 4.586825 3.8357143 0.79702854 1.4761919 2.2972357 0.70078415 -7.154186 1.7959476 5.1302752 4.161225 -0.25764617 -4.106057 -1.4549044 4.4185987 -2.162615 1.226951 1.7266862 3.1020613 6.9009013 -3.9216335 -1.2643832 1.9682951 -5.848053 2.4340527 5.9813395 -5.275496 -8.5952835 1.1870525 -1.0560806 -0.39336756 1.7399538 -1.159747 1.4664679 -6.5668116 -1.1306353 -0.4813081 -4.294319 -2.8771002 1.7882857 -0.881167 8.349791 3.6777098 -2.4873044 -4.0078006 -1.8413519 -0.79048777 4.7897263 -1.0565286 1.7494885 -3.084279 1.1816034 1.2410655 -6.7615047 0.62716043 4.292342 2.0408432 -6.2326593 -2.2751448 3.651115 0.48086184 -4.966808 1.1122277 -2.2527304 0.6841864 6.08704 -2.1581216 -0.0033723526 -1.4988989 -5.1842465 -2.5359845 4.069045 -0.87993324 0.16600558 1.3727711 3.963947 -7.4881973 2.3542736 3.5896053 3.065298 1.5620556 0.67547214 -1.2586994 3.531418 4.3773885 -1.7505836 4.301635 0.52005726 -0.8005217 3.734802 1.2685724 -0.4169657 -0.5747067 -2.618093 -3.1375167 5.5678825 -8.905897 -4.0784984 -4.4071875 -4.7342777 -2.1586344 4.5779095 -2.7090788 1.6875349 -1.6776507 2.6577117 6.2082043 4.8537636 0.20763457 -0.68098277 0.8439589 -4.187676 2.0151565 -1.2581304 -1.6136452 -0.4071142 -6.7021294 -4.7398896 1.5032282 -3.3681269 -2.9099958 3.3280394 0.9227525 -5.491991 0.81433165 1.3782076 7.087485 4.923164 -1.6879998 -2.431988 0.71666425 4.3775525 -5.82162 0.015757687 -5.080333 -3.711704 -0.3747471 -5.4887695 1.110936 -7.536987 -3.371857 -3.8668575 0.27182716 1.7294581 5.8849154 1.9885433 -4.021904 0.5965431 8.254422 9.903437 -5.604229 2.6040905 4.711121 -3.268622 -1.5065143 -9.128131 -7.484402 -6.4377294 6.539991 2.822407 -4.340283 3.0869853 -2.4294152 4.610778 0.0785665 1.0005791 1.7826853 8.016521 -1.3083558 2.7056215 -5.098076 1.2474664 -2.2341747 -0.67358184 4.1125946 |
40,632 | Pirfenidone is a pyridone that is 2-pyridone substituted at positions 1 and 5 by phenyl and methyl groups respectively. An anti-inflammatory drug used for the treatment of idiopathic pulmonary fibrosis. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an antipyretic. | -1.1813269 4.455321 -2.7898934 -2.2110233 0.47852996 -4.1647677 -5.686205 3.5478897 -2.0699294 1.7677889 3.3065221 -4.2044024 1.1505393 6.267005 1.4710518 -2.2699797 2.3351371 0.933117 -5.729264 3.0071087 -2.724446 0.40998015 -0.2592442 -3.5542612 0.88839567 -2.0449142 -0.5528898 4.422084 -2.0096393 -4.261222 -1.043688 -0.51504016 1.8490802 1.7728531 -1.4019974 3.198199 4.063342 1.0090829 -0.97643733 -0.22184968 -1.1117084 2.7367523 3.244804 -2.5989516 -3.4237452 -1.7925577 5.7898326 -2.839771 0.07884183 0.2083252 4.9940023 0.13229534 1.6697038 1.751734 -3.4693446 -1.8211675 -2.5498316 -5.4420485 -3.8543768 -0.020516444 0.63297683 0.28647548 -0.089736134 0.34333426 -1.5084171 1.7923692 -1.7356527 0.66928965 -0.9480119 2.3108926 0.21804315 1.484648 -0.8058175 0.49558842 -1.1625257 -0.8906046 -2.0464172 3.193712 4.9102054 5.0259967 2.470737 -2.4764347 2.4592254 0.6683829 -3.079833 -1.3795705 2.5599775 -1.322972 5.050285 -2.595134 -1.9047364 -4.4239984 0.5512384 1.02427 0.23800498 1.5967802 -0.30447468 0.301379 -5.398807 0.35786337 -4.0206633 -2.5435379 -3.373944 -0.49086723 2.817826 0.73384905 0.96778196 -3.530577 0.5640116 1.5390916 -0.7169219 -2.9991899 -2.4588318 -2.3305516 4.0927186 -2.5295177 3.6860614 1.167568 0.07308063 3.2108378 0.14313357 -1.2997305 -3.4258275 -1.4298736 5.028663 -3.7339096 3.0147614 3.1402118 2.0299811 1.0012617 4.317828 0.90019226 -5.7384257 1.3276253 4.322932 1.9291764 -0.8080491 -2.694985 0.11183503 4.5692225 -0.8411243 -0.06223318 -0.29503128 2.118782 8.2690325 -4.1552672 -1.248975 2.2664292 -4.0118837 0.7341023 7.2387342 -4.7976465 -8.881964 1.4772241 -1.6172591 -0.68945843 1.1757919 0.14492702 0.7233058 -5.4018497 -0.18773358 -1.528165 -5.435696 -1.2445672 3.185911 -3.0077837 7.9047027 2.6351597 -2.6906974 -2.6591167 -0.14817514 -2.8477573 6.0161123 -0.1978004 3.0174577 -3.4032567 2.9753256 0.28340164 -3.441433 1.265738 6.370261 0.3484767 -2.680602 -0.8103825 2.526877 0.14470875 -5.4692416 2.9789624 -2.072043 0.20890544 5.502891 -2.6823323 -0.99778086 -2.2445672 -3.755109 -1.3766623 1.0061777 -1.1611612 -0.6012237 0.3902262 1.0727232 -7.093129 -0.2458865 1.4830832 0.3031674 1.9247924 2.0443847 -3.4384964 5.4129443 2.6093068 0.69150573 5.37062 1.3119025 3.6319242 2.5242217 0.83519566 -1.9579493 2.9932077 -1.3185797 -3.438787 1.9591918 -7.4607067 -5.2578635 -2.706855 -5.565251 0.18215576 4.7172546 -2.1875942 0.88437825 -3.1134791 1.912683 7.2283316 1.9523644 -0.95576876 -2.4544396 -0.48888052 -2.602919 1.0719432 1.1979276 -0.6797519 -0.10676335 -4.574498 -4.2546754 0.32481468 -1.1945584 -2.3831403 3.1446543 0.56951225 -4.7733874 1.8021902 1.6431023 5.9531035 3.8014703 -2.010804 -4.0592165 0.33675933 1.9267163 -2.6106944 0.06976258 -4.540715 -0.9472159 -0.75806046 -4.943733 2.9787745 -5.218644 -1.4910083 -2.5521488 0.34814006 -0.8437567 3.76893 2.8233864 -1.5911782 0.5436882 5.141955 6.8493714 -3.9635255 2.7358663 3.6953292 -0.96830916 -0.7105094 -5.073247 -4.8826556 -4.056648 5.052223 1.7954409 -2.1540768 2.6926374 -0.46178877 2.5628366 0.1918002 0.68868035 0.4643368 5.6458993 -3.0264664 0.86502624 -3.579295 0.8646306 1.3950061 -0.07387355 2.899466 |
54,671,998 | Cordysinin C is a member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the R enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of beta-carbolines and a secondary alcohol. It derives from a hydride of a beta-carboline. | -2.170509 5.272921 -2.4875414 -1.2825704 0.32326746 -5.117255 -5.318821 2.3629017 -2.2695475 0.7735143 3.1995878 -5.049592 0.58850753 7.869194 3.1892512 -1.4231505 1.2577137 0.6084142 -7.9801197 3.7041214 -5.3746767 -0.83086675 -0.42471263 -4.016422 -1.5731069 -1.299926 -0.88765514 5.195449 -1.5809233 -2.687344 -0.93971694 -0.87412566 2.626985 2.704656 1.9449911 3.8356812 2.1285217 1.7951536 -0.2061121 -0.2568732 -0.04683943 1.8303161 -0.36975297 -3.4747334 -1.8463602 -1.7858915 5.9858923 -1.8169589 0.78563786 1.712305 4.438904 -0.33433682 2.2051377 3.0659857 -1.8091753 -2.2601447 -0.9253365 -4.183753 -4.392978 -1.3978381 -1.7213231 0.14644296 0.71733254 2.0763702 -2.3231936 1.8635848 -1.6254506 1.4744085 -1.7291017 1.6140833 -0.716607 2.8595052 -2.7212389 -1.2135444 -1.8694248 -0.24998936 -3.0737484 5.0610795 4.5047584 6.8095307 1.7106984 -1.9315813 1.8648919 1.0743968 -2.809658 -0.88746566 2.3736382 -2.005776 4.6991615 -1.7575016 -2.590159 -5.479273 -0.17801645 0.12144296 0.8962568 2.519343 -1.293292 0.4439402 -5.105469 -0.06408687 -2.4815114 -2.6266174 -4.1170993 -2.395076 3.8850167 -0.3787163 1.5808551 -1.938955 -0.07256817 0.7079102 -1.3519201 -4.8443775 -4.221833 -2.20992 5.841724 -3.7977872 3.0926704 1.4392021 2.156925 5.238586 1.6186223 -0.6154066 -6.606241 -0.07852499 6.2536945 -3.943814 4.9965878 4.0874314 0.33957565 1.4524635 5.3206916 0.24617186 -6.817138 0.96890557 6.511605 1.7201343 -2.701101 -5.1390176 1.4654658 5.21748 -2.1316578 -0.89970636 -0.29960766 4.880452 6.6304927 -4.2720723 -0.58812386 0.8652721 -5.481107 1.6302336 6.0773554 -2.450426 -12.25127 1.9817355 -0.5345738 -1.8307976 3.1829205 0.29110658 0.75259006 -7.256436 0.49272498 0.48428908 -3.1839457 -3.6022089 3.2876406 -3.3406727 7.0902905 2.0659442 -0.86040974 -2.583089 -2.778191 -1.1591623 4.9147363 -2.1527517 2.6285472 -3.0009484 1.570752 -0.8814144 -2.7089677 -0.707911 5.7887716 -1.563961 -2.1690629 -1.1216766 4.598343 -1.7566273 -5.305853 2.8986063 -1.1279213 -0.61591285 7.8130665 -0.9643671 -1.2065799 -3.2371259 -3.2836134 -1.2709066 2.713522 -1.6017653 -1.7688365 -1.7624887 2.9582424 -6.1894627 2.2711043 1.8653271 0.36329603 3.1753762 0.8687379 -2.1200583 6.694336 1.8643917 0.09493743 6.1584873 1.5835297 3.1258688 4.5604763 2.6434767 -1.1953692 3.3415914 -2.1602068 -1.8394074 1.0757167 -9.124721 -3.5934055 -3.6653802 -6.1061535 0.15307537 4.8628893 -2.8773093 1.7835443 -2.7169886 0.5598217 6.220128 1.9675732 -1.6091058 -0.6960267 -0.65608907 -0.83241034 0.11661583 1.9085476 -0.58831346 0.94971025 -4.6296854 -2.1943128 -0.21099761 1.0569574 -1.4842256 2.1918862 0.37961775 -3.0403242 1.7248267 3.2279024 3.007436 3.614276 -0.13811839 -3.5099096 0.0527131 2.7685428 -4.178175 0.96545666 -3.7666087 -0.41992968 -1.6333096 -6.2510357 4.0118093 -5.705914 1.1368644 -1.5444915 0.3825879 1.1186361 2.6919613 2.8518856 -1.2891368 0.057196558 5.4775043 8.8742075 -3.1710987 4.0019026 3.388154 -0.0874778 -2.1114044 -4.667245 -5.4016304 -3.557574 5.6921873 2.8546102 -2.7880614 1.8235146 -0.20208804 3.3394377 -1.5961685 1.6743963 1.8981371 5.5007687 -4.457664 0.9264835 -2.7254622 -0.4692495 1.3551317 0.5247576 1.7570297 |
6,450,826 | Pethoxamide is a monocarboxylic acid amide that is acetamide substituted by a chloro group at position 2 and a 2-ethoxyethyl and a 2-methyl-1-phenylprop-1-en-1-yl at the nitrogen atom. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is an olefinic compound, an organochlorine compound, an ether and a monocarboxylic acid amide. | -0.06780648 4.4730287 -1.8170011 -2.5906117 -1.0805483 -2.381952 -3.1329775 1.551022 -5.5542555 3.7734487 6.1549783 -2.725108 1.5051974 -0.025518717 2.0789366 -3.1509633 1.1074736 -0.4744837 -6.673171 3.2525563 -3.967379 -1.8159736 -1.5120184 -5.9962296 -2.267972 1.2394729 -1.2840211 7.018168 -0.8001704 -6.880493 -2.434542 -2.244546 0.30533883 5.1884894 2.280725 3.457824 1.2983701 5.7248144 1.4404747 0.9203164 -2.905453 0.4813529 1.1681896 -4.2268076 -3.7842004 -0.7285945 3.7988853 -3.305105 -1.60502 3.5102046 5.7906303 -1.3597217 3.126633 2.9937499 2.0847697 -0.45991418 -0.85446525 -5.0106716 -3.9492884 -1.1727521 -0.5076755 -1.3270321 2.7369037 6.627646 -2.065748 4.0501914 0.39385325 -2.620367 0.5231981 1.842684 -0.62315935 3.6951237 -4.4848595 1.9461068 -2.6357403 0.3971793 -2.3992236 3.877138 3.0673683 3.7562008 -1.353802 -1.4127346 0.6107732 1.9438552 0.04226569 -2.717205 3.0952644 -0.51159155 7.8957996 0.37294787 -0.6068 -1.1326139 0.21373655 2.277293 -0.9740078 1.501335 1.4632896 -1.688696 -0.56873655 -0.144328 0.7371612 -1.7471322 -3.0504432 -3.0072386 -1.6324612 1.3381388 1.4801168 -3.57409 -0.8640343 5.740601 -2.7319689 -2.5594056 -6.9302893 -2.3258972 1.2080128 -1.301451 2.3076832 3.8673925 -0.8591964 5.5546656 1.5783366 -0.70143723 -2.7052305 -0.8161982 4.396858 -8.560042 6.054217 5.2702875 2.2492368 3.9797707 8.468487 -2.3105576 -8.468145 7.189316 4.1845236 2.586674 -1.265831 -1.2950987 5.8356647 2.4792526 -3.3932147 1.8870473 -1.5199673 1.9000255 7.0610347 -9.09145 -2.0344605 4.3815856 -4.7422485 2.5804574 3.994444 -2.715663 -6.16058 2.3420556 -0.9120491 -0.1731719 4.1326513 1.8584951 4.0128875 -5.192595 -4.915602 -1.0416085 -4.9176493 -3.3365948 2.2008324 -2.744748 9.293491 6.069993 -7.0414877 1.808815 1.6974933 1.6333877 2.838624 1.9020686 1.659154 -5.3349614 7.462201 3.632608 -7.215248 -4.815386 5.2900596 1.4551153 -5.608454 1.1943903 2.4017322 2.7564852 -6.83706 4.8248053 -1.4500105 0.77306825 5.5471287 2.9442515 -0.5397388 -1.8283321 -0.8366183 -2.3383365 3.8736136 1.4174974 0.21557727 1.2284542 -1.912984 -5.509286 0.97535455 3.7934341 0.96294814 -1.2731471 1.6970875 0.018746756 1.0507338 4.1752677 -2.714035 3.8973463 3.8381977 -3.372119 5.060765 1.4439948 -4.8172507 1.9209938 1.6627839 1.221175 2.0551257 -1.6994185 -4.700743 -0.38449574 -8.0627365 2.1845145 2.2409382 -0.8011711 -0.16670316 -0.004165828 3.108282 5.3156333 -0.9441256 -2.9216917 0.5910653 3.1853516 -0.12356639 0.08684446 -1.7911808 0.21602936 1.6271106 0.15223572 -0.6167012 0.88408124 -3.1183112 -3.2746582 4.5510845 -0.09642536 -6.0704093 1.6917672 2.43075 2.5833628 4.520373 -0.859727 -2.3226159 -1.0280683 2.127488 -1.7364725 0.02986049 -4.3841043 0.14915 -0.84779686 -3.3542902 0.021725744 0.11054045 -0.3807364 -0.6218785 -0.21164677 2.742824 1.0992583 -1.7880212 -2.0147338 3.9642777 4.2759295 7.4423933 -2.940784 -1.0683498 1.8492768 1.6492969 -0.83882946 -6.11425 -3.7251484 -3.3342788 2.4593697 3.9174726 -0.34429505 3.9366822 -1.3633804 2.147373 0.5301082 3.8539152 2.2830408 4.476394 -2.9504938 3.6698906 -4.8766747 2.6998346 2.2668138 1.6065422 3.4979174 |
44,176,411 | SNIR1(1-) is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion. | 4.1374846 7.126609 -3.8578146 -7.298799 0.5169644 -13.467585 -12.663778 9.021887 -7.1919823 9.502745 23.026918 -16.744915 1.5274085 17.334106 12.633847 -13.757577 10.818673 2.35332 -21.065714 7.6797113 -9.944262 -12.102403 -3.1404734 -8.904422 -0.14104852 -0.5997325 3.9077551 15.7742 -11.751742 -14.851727 -4.4838624 -4.642244 -1.2563186 10.7964735 5.183381 11.582936 1.4717606 7.770365 -1.2675422 -0.9389969 -2.7466366 -0.36196053 10.073609 -7.5741124 -4.116521 4.269737 13.447898 -7.931938 -4.229168 3.094579 12.161315 2.029201 10.722213 11.470166 -8.024935 5.767866 -10.479537 -0.8464206 -5.3446593 -6.074484 8.542414 -0.60647726 -6.206951 3.2192152 -6.7448864 2.3898952 4.4488826 3.5469744 -2.6000369 -0.8204731 7.320144 -7.8504143 -7.3199306 -3.3081167 -5.2438955 -6.540107 -8.70774 15.549911 18.197517 20.385624 6.37811 -5.4585495 -4.823128 11.453113 -1.0160083 0.03064441 -9.505643 -2.308384 16.122063 -3.6352053 0.6906775 -5.0304112 -3.821385 1.2952737 2.0267096 9.177228 7.522389 0.91211855 -13.715137 7.3791833 -6.4374585 -9.797025 -11.782889 5.1390996 -0.9016535 5.8592815 -1.9300896 -10.756132 4.2723665 7.6091533 -17.30243 2.10204 -8.915792 -12.321733 8.693685 -0.5783322 1.8364521 4.320601 0.010904819 24.574965 14.15552 -6.5444946 -3.459627 -3.1733155 18.058954 -17.537508 16.598888 5.532477 1.5196922 11.136469 10.634524 -6.011526 -11.81871 4.946653 13.664757 3.4083705 2.1394858 -8.012796 10.358261 15.821423 -9.796749 0.39912003 3.3829324 1.6406374 19.061148 -12.2404585 -14.512291 9.934486 -6.4477506 -4.8234205 10.406554 -13.142019 -14.38931 0.053952806 0.72252315 -6.277616 1.3324476 2.1698196 8.108091 -7.5083685 -1.5013041 4.208679 -10.955265 -1.9211485 10.277886 -3.8582065 15.194372 10.0634365 -10.424814 -5.150337 6.5381656 9.18912 7.8729763 0.6018159 0.6098213 0.21230891 11.560762 6.8606453 -9.401059 1.1168536 9.520495 6.631398 -12.475268 -5.804406 4.421283 2.60752 -17.37682 11.673817 -3.4541674 1.3381168 17.983776 6.109525 3.0366375 -0.8299539 -0.9433074 -5.798797 10.837978 -1.8076416 1.6783369 -0.99869776 4.8866143 -17.572214 6.036321 7.1636815 -1.3801798 5.393854 3.5050735 -6.9857583 12.659381 4.748718 -7.2564125 14.736311 3.834867 2.392429 12.304848 -3.0029335 -0.4319088 -1.7418879 -5.037948 -1.9300113 4.6349416 -7.8851523 -17.086504 -4.561531 -8.538929 -3.351314 8.577678 -3.7433863 9.829906 -0.51959395 5.6524625 19.531408 4.907949 -6.1025133 -1.6909385 -2.852256 0.02065349 -2.1514919 -5.0083995 -10.845393 0.33640528 -10.369607 -9.352396 0.13849261 -5.5733795 4.203745 13.170086 2.4176471 -9.708882 4.2188935 4.331962 14.711475 11.140434 -4.1154857 -10.528315 -4.3036995 8.471686 -0.61301976 -0.08666451 -17.308056 3.7091842 -9.956958 -8.333793 6.9542136 -10.002865 -0.5958674 4.2982183 6.8841925 6.620432 5.541315 6.7055764 -8.60592 2.5064573 25.268063 14.030989 -2.7230713 4.431617 15.316233 4.9904323 -6.224736 -20.11007 -5.0584145 -9.438743 12.258061 14.912216 -4.1519265 6.7595468 1.0336651 15.760085 6.0135164 14.807677 1.3302869 16.171219 -2.6179676 2.3113866 -8.881546 0.17044398 6.101828 10.863851 8.021792 |
700,653 | N-acetyl-L-tryptophan is a N-acetyl-L-amino acid that is the N-acetyl derivative of L-tryptophan. It has a role as a metabolite. It is a L-tryptophan derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-tryptophanate. It is an enantiomer of a N-acetyl-D-tryptophan. | -3.1035073 3.717394 -0.9846054 -2.5287633 0.34732452 -6.7763367 -2.4283888 1.903053 -2.5139365 0.74604166 3.0259848 -3.3871498 1.5232303 2.9250214 2.576227 -1.7674873 1.689379 0.7169478 -6.8687005 4.3644643 -4.112994 -3.2201614 -1.1378578 -4.61951 -0.7383645 -1.0519933 1.1649789 4.2931743 -2.3006728 -4.135162 -1.747195 -2.2938323 2.6494498 1.958738 0.8801277 3.8940325 1.4405326 2.973641 0.24759455 3.6013486 -0.9122149 1.6856569 0.5891964 -2.094826 -3.7170827 -1.5482893 3.4743428 0.8415305 -1.2390405 4.195253 4.447363 1.1061645 2.1472657 3.2746644 1.510854 -2.2079308 -0.65946305 -1.954635 -2.8207965 -0.9557147 -1.3960359 -0.117035285 2.101368 1.5379267 -4.2685 4.0902634 -0.120984085 0.5064273 0.13189565 1.1467936 0.25499153 4.094462 -3.5765483 -0.3788252 -2.14723 -0.30536947 -4.4948244 1.7213672 2.5508657 6.1181617 -1.4053597 -1.9974468 -0.18817134 2.5001543 -0.14855057 -1.7385976 2.084555 -0.26104936 3.815112 0.14756526 -0.7813512 -1.4283677 -0.87695897 2.8147569 -0.16595206 0.92668885 0.023894757 -0.22646812 -6.530498 -0.99139667 -0.9106597 -0.8632184 -5.003071 -3.9273033 2.5629737 -1.5616473 0.15720923 -3.149178 0.24750602 2.7403965 -1.3925267 -5.190867 -4.374442 -0.36119735 3.8475335 -4.1963243 4.371484 3.2236495 1.744851 5.841505 1.1100142 -0.3862759 -4.0592365 -0.34113467 5.920473 -5.248472 5.51088 6.174383 0.31787974 2.6840105 7.011106 1.0895505 -7.549786 4.3120656 6.303167 1.310529 -2.6019797 -5.060127 5.9862065 4.926203 -2.619156 -0.8462696 0.61393553 5.470334 9.124348 -7.169749 -0.69283533 1.589647 -5.9191937 1.9754882 4.617226 -1.741613 -9.782265 1.8200796 -0.34082207 -0.8161055 5.379156 0.39333993 3.9099307 -5.470796 -4.2094765 1.0917175 -2.733254 -5.2647333 2.9726176 -4.9963183 7.537179 3.2307193 -3.2418718 -1.1972696 -1.9286299 1.5947132 4.2647443 -0.4327137 1.7029886 -3.4290504 6.3066177 4.106412 -5.3874183 -5.2185717 7.427112 -1.9109242 -3.8573704 1.1334225 4.898598 0.421209 -5.7055364 2.767428 -0.009373248 1.0322762 7.8682585 1.3537284 1.0825824 -3.119932 -3.7383208 0.4758882 3.5090759 0.49565834 -0.5836021 -1.9836361 -1.0348971 -7.2396026 2.1015973 2.0981247 -0.9818857 0.3621298 3.010153 0.1575473 5.0738006 3.6704435 -0.45320618 4.9113564 0.86471665 -0.57917213 5.0703473 1.7841336 -4.779295 1.2182946 0.728713 -1.7013159 0.7307023 -1.6199836 -4.7067595 -0.40378666 -7.0596924 0.95708144 1.5267628 -0.093723655 -0.3625512 0.18855953 0.2347541 4.2654095 -1.1051741 -1.7564409 -0.4857494 0.48621207 0.1692139 0.01525588 -0.65640247 0.27079177 2.5656621 -2.2465205 -2.328452 -1.3104177 0.56796944 -3.6252112 1.1308953 0.12905335 -3.4958014 3.079471 3.322668 4.4973826 0.8626079 1.0087986 -4.8361154 -0.07945469 4.629189 -4.89542 1.8252038 -3.1036797 -0.24623322 -3.6061985 -4.009582 1.225943 -4.1860127 -0.21562226 0.9710238 1.9080967 2.4272816 -0.4256806 0.70413786 -0.50193775 1.6756772 7.93173 7.755272 -2.6909053 2.0755222 2.7194772 -1.3166865 -1.4931276 -5.082233 -3.5387125 -2.8337286 4.6424966 3.9959288 -3.679934 2.9065366 0.42067862 4.5024233 -1.3477459 5.618772 -0.04950394 5.5546365 -3.4866436 0.091597036 -2.9826176 0.31249815 0.057753406 3.1729321 2.664142 |
131,379 | Cercosporamide is a member of the class of dibenzofurans that is a potent broad spectrum antifungal agent isolated from the fungus Cercosporidium henningsii. It has a role as an antifungal agent, a phytotoxin, a fungal metabolite and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of dibenzofurans, a polyphenol, a monocarboxylic acid amide and a methyl ketone. | -1.3822409 3.3826585 -4.851967 -4.166217 -2.9456704 -8.353167 -3.9901693 2.4942253 1.4152491 2.5366926 6.3992248 -9.347786 1.1673386 8.249819 4.9580717 -2.6000917 6.9070587 -0.8676802 -13.931747 2.647387 -0.8861244 -10.235177 -2.1429107 -3.1710036 0.9995272 -1.6396877 0.4148508 9.44129 -2.4852543 -5.715419 -0.12639709 -3.6025934 3.1799355 5.853944 2.60802 4.20785 -0.6908072 3.4028952 1.8416977 0.7777365 -2.5585847 2.152194 1.1370895 -8.89784 -0.36837018 -1.6143781 3.3465476 -3.0359085 0.6678686 6.3624783 5.5923953 -2.222234 3.1385825 5.487249 -0.6186484 3.9278445 -7.0010257 -3.0907476 -2.9293275 -2.793181 0.344003 -2.6080885 -2.326483 2.8065844 -3.5061483 -0.13153225 5.01706 5.3184204 -2.9190457 5.911767 4.426259 -1.180168 -5.2593155 -0.64558864 -1.3531451 -5.0511837 -5.454539 7.5902085 8.447045 9.613843 -0.20903668 -4.7458043 -2.7564163 3.7336924 2.028591 -2.8339887 -0.67808783 -3.0249171 8.240646 -3.1521318 -2.2208652 -2.0640814 -0.53078115 0.29289344 -0.9480345 3.9095857 2.2978806 1.5615859 -5.0314884 -1.2814493 2.5338657 -9.430466 -9.741912 -1.3943282 3.8848138 1.0645777 0.42133367 -4.160399 -0.15602954 -0.8131008 -3.652428 -0.120417826 -3.2651136 -1.8906916 7.735277 -2.72859 2.7327077 -1.7399464 2.1342752 8.773071 2.4203327 -1.0585873 -3.9205601 -0.85841 4.7111363 -6.6680465 7.3315883 3.9474168 -3.3010268 3.5363991 5.0501757 0.66169274 -9.133862 1.1543965 10.996454 4.870539 -0.3742332 -0.16930574 7.8806496 8.99263 -2.8729994 -3.3621023 -3.769687 3.4947338 6.908659 -6.919021 -3.9220123 1.9611033 -6.5538116 -1.8264909 4.2063227 -1.9427563 -14.906848 2.754793 -1.413363 -0.38505527 7.807438 2.311865 -0.38355643 -5.6645923 -3.5483675 2.2311556 -0.58867973 -4.4315424 5.320994 -3.9411225 11.154153 5.313347 -5.8976808 -5.8210087 -1.2793008 4.5504975 6.0004706 -1.388818 -0.5080604 -2.0230412 3.5484633 3.4211025 -2.5629566 2.0976157 2.3409276 -2.8913248 -9.890564 -4.7980475 2.022301 -3.3857977 -9.325303 5.228489 0.45226607 2.2061207 5.7796316 2.1243582 1.4150567 0.51121116 -4.766945 -0.53448737 7.0399814 -3.4534128 -0.3569544 -0.86172336 -1.031914 -8.290428 0.70896524 5.154436 -1.8453456 -0.039923716 3.2116199 -2.274755 5.8059006 3.261412 -1.0714307 6.777182 0.6719575 -3.0304842 4.8791013 0.14913683 -1.2543399 2.9983246 0.2858943 0.21330813 2.5781994 -4.973448 -4.710222 1.5647463 -5.693984 -1.7890471 4.889415 -3.9872658 1.7824878 -3.241284 4.6298842 6.359344 1.4069128 -3.84327 -0.7356912 1.7254012 -0.92519933 -1.5717783 -0.475502 -5.2260723 -0.39560488 -1.8741878 -6.265699 1.5120031 -0.7202454 -4.7187014 3.0047903 2.0294554 -1.421273 -0.90964794 3.7515178 4.320255 -0.43192765 2.522091 -2.394789 0.9505682 2.652834 -3.5532806 3.426828 -5.162187 0.005205661 -7.88671 -4.236627 1.7854844 -5.321288 1.7459149 1.8452758 4.1335235 1.555429 1.2731777 3.29357 -3.1093085 1.3743919 12.007427 3.9600978 -2.5569077 2.9880803 7.7815785 0.57089674 -2.4092374 -10.855013 -3.888966 -2.553783 4.056088 4.253474 -5.6907754 0.47533107 2.3253565 6.274897 0.092511274 2.7193928 0.43987375 6.3417635 -0.21429318 0.044894233 -6.41343 5.399603 -0.84708965 3.2466145 5.3910837 |
Subsets and Splits