CIDs
int64
1
147M
ChEBI descriptions
stringlengths
88
1.46k
Mol2Vec Embedding
stringlengths
3k
3.61k
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.
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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-).
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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.
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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.
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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-).
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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-).
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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-).
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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.
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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.
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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.
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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.
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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.
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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.
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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-).
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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.
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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+).
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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.
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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.
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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.
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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.
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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.
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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.
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