CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
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46,931,110 | 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate. | 0.67755747 7.9791083 4.683766 -2.2259965 0.40758634 -13.354288 0.047035255 1.7944585 5.9977703 2.918868 3.334818 -4.1949487 -6.1366887 4.3337283 1.7163053 -2.3795128 2.0860815 -2.9827023 -14.964749 6.939819 -6.478077 -8.652821 -7.1434274 -3.9780543 -7.037083 1.9699929 0.46674496 4.164107 -0.5455447 -4.3260217 0.5932628... |
70,678,568 | 2-hydroxy-6-oxohexa-2,4-dienoate is the conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxohexa-2,4-dienoic acid. | 2.6177466 3.331424 0.50688404 -2.2134979 -3.189167 -3.8902185 -1.7081033 1.6543156 -3.3307338 3.2108238 4.8784 -2.0857425 3.300578 -0.34823978 1.051083 -3.1425776 2.5741007 0.67417854 -5.2270746 2.5574424 -1.0668899 -3.3464305 -0.8881631 -3.9962506 -3.1878107 0.023448288 3.3709757 4.2445045 -2.0908184 -3.848382 -2.4042... |
21,133,358 | N-monoacetylalkane-alpha,omega-diamine(1+) is an organic cation obtained by protonation of the free amino group of any N-monoacetylalkane-alpha,omega-diamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-monoacetylalkane-alpha,omega-diamine. | -0.8243499 0.72166246 0.97121376 -2.5105717 1.2065771 -1.8468717 -0.44958198 1.767 -0.671242 2.2366018 2.6693351 -1.3225495 0.4931554 -2.1809227 0.0125697255 -1.9902667 -1.0357039 -0.31573057 -2.3810112 0.37212524 -2.4940927 -2.4033089 -2.5416877 -3.4962656 -0.31511262 1.7931778 1.9299636 1.6414499 -1.1358818 -2.182316... |
21,145,142 | (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid is a 2-oxo monocarboxylic acid that is 2-oxobutanoic acid which is substituted by a phosphonooxy group at position 4 and a hydroxy group at the 3-pro-R position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a 2-oxo monocarboxylic acid, a 3... | 0.838214 5.9690814 -0.091010705 -0.63956773 -1.2947289 -7.0881095 0.54827356 3.095389 0.36278826 2.419424 2.403749 -3.0648386 0.23856026 -0.16346571 -0.569299 -1.0122983 1.2974081 0.15235671 -7.5068736 4.2249465 -3.6856546 -5.3235765 -3.194543 -3.5646157 -4.0403075 0.8257319 1.4715445 3.0263875 -2.251728 -3.1109889 -1.... |
20,839,325 | 19-HETE is a HETE that consists of arachidonic acid bearing a hydroxy substituent at position 19. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid. It is a conjugate acid of a 19-HETE(1-). | 2.3158953 6.8491964 0.60643023 -5.9655247 -2.6842585 -5.3270364 -4.961519 1.6105841 -8.556378 6.393942 10.272438 -6.8919272 3.8022134 1.6874127 1.3407471 -3.0106666 4.4377174 4.943872 -11.157947 2.4318643 -1.1646304 -2.1774676 0.06656587 -9.365167 -4.9968424 4.9389772 2.1021848 11.357317 -4.8531036 -5.919878 -0.0089243... |
6,101,544 | Sodium glycerol 2-phosphate is an organic sodium salt that is the disodium salt of glycerol 2-phosphate. It contains a glycerol 2-phosphate(2-). | 0.5951063 3.9404383 3.5052636 -3.105646 -1.3759862 -5.1018443 0.37991822 1.8205428 0.549315 1.7914598 4.8937006 -2.3647978 -2.4282978 0.72859323 -0.19974753 -1.945132 -0.94127876 -0.06259143 -6.112456 2.6228986 -4.883974 -3.292633 -3.0943182 -1.674933 -2.85364 1.0736749 -0.32664433 1.6475604 -0.770983 -2.418538 -0.2611... |
121,596,214 | 2''-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 2 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes, produced by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-ca... | 2.0392146 3.7233772 -2.084193 -4.9497995 -1.7127755 -3.9099784 -5.4466004 1.7108723 -2.4603364 5.7475114 5.1407375 -6.9107633 1.838067 11.14882 4.3399796 0.04787503 6.6962676 -1.6378593 -8.634268 5.108609 -5.852611 -7.4221644 -3.2860491 -7.354291 -1.8168285 0.988314 1.676856 10.918944 -1.6652653 -2.781801 0.44892663 -1... |
23,652,019 | Tensyuic acid F is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(ethoxycarbonyl)propyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, an ethyl ester and a dicarboxylic acid. | 1.1907958 4.297933 -0.09956195 -3.7831597 -2.9828577 -5.1871467 -1.3758065 2.8535836 -2.9613798 3.761955 2.244895 -4.7004642 1.9574168 -1.1550543 -1.7145494 -2.4001293 2.3237565 0.33641484 -5.375574 2.788351 -3.356873 -3.8784196 -1.7755678 -6.379122 -3.152545 0.4421041 1.534242 4.6646953 -3.1121035 -4.4971075 -1.556665... |
146,672,237 | 3-fluoro-Nalpha-(1H-indol-2-ylcarbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-fluoro-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]pr... | -2.559067 7.731273 -3.6005213 -4.5693746 0.14278474 -9.981622 -7.2627 4.52893 -7.6373277 2.622632 6.6804447 -8.897398 1.4319983 7.7916536 1.0919638 -3.6362987 4.486101 1.801305 -12.230157 7.422887 -11.272296 -3.8307085 -1.9848584 -8.94995 -2.880852 -0.4251403 2.8357244 8.85478 -4.1042204 -5.258433 -1.9169295 -4.0323167... |
23,724,979 | (R)-paliperidone palmitate is a 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (R)-enantiomer of paliperidone palmitate. It is an enantiomer of a (S)-paliperidone palmitate. | 7.6337094 12.797893 -3.3803554 -11.062903 0.078822196 -4.6537533 -14.299641 10.804556 -6.5800786 6.721169 10.931168 -16.610233 -1.8719287 15.264756 -2.0177033 -7.2903056 10.112991 5.114254 -15.952549 5.747601 -11.104876 -3.3372056 -7.641229 -17.276121 -4.743496 4.67102 1.9292917 17.856073 -8.194508 -6.285015 2.124111 -... |
86,583,370 | 5'-GACCCCUG-3' RNA fragment is an RNA fragment comprised of two guanosine, one adenosine, one uridine and four cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-C-C-C-C-U-G. It has a role as an epitope. | 9.062647 72.43378 -2.735967 4.046648 23.15184 -100.7576 -20.14792 43.40595 52.6775 26.724897 31.383202 -58.6324 -25.107718 73.246574 16.442383 -16.347692 23.694857 -9.030443 -124.82569 54.83554 -46.390617 -48.8634 -67.10904 -24.594336 -48.951206 3.9966831 -13.630299 43.77877 -4.1821723 -45.178738 7.592612 8.677537 18.7... |
11,954,366 | Zofenoprilat arginine is an organoammonium salt obtained by combining zofenoprilat with one molar equivalent of L-arginine. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a vasodilator agent. It contains a L-argininium(1+) and ... | 1.9207575 8.128274 -4.6698565 -6.146792 0.6791203 -16.175793 -8.340401 3.7828739 -8.27045 7.469143 5.832309 -13.365632 0.57634294 -2.185593 -1.3264936 -3.5295255 2.6127355 0.00767532 -12.196965 9.321857 -8.734944 -2.4670796 -7.556748 -11.918324 -3.0094814 2.9479208 0.9343821 8.984972 -6.069209 -8.277879 -1.7147851 -0.5... |
5,281,024 | (9Z)-octadec-9-en-12-ynoic acid is an octadecenynoic acid having a cis-double bond at C-9 and a triple bond at position 12. It is a conjugate acid of a crepenynate. | 2.3642828 3.4214034 0.63203555 -3.4873276 0.17405468 -2.2109046 -4.69477 2.8999965 -4.995498 5.009004 4.322975 -5.54923 3.5122771 -1.7390358 -1.4996898 -4.814784 1.9667217 5.1195526 -8.997082 0.46255508 -0.84517324 -0.6307932 -0.3249096 -9.97754 -2.4597664 5.4272814 -0.25138876 7.776556 -5.56383 -6.900983 -0.3839043 -3... |
121,225,552 | (S)-demethyl-4-deoxygadusol(1-) is an organic anion obtained by deprotonation of one of the hydroxy groups of (S)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-demethyl-4-deoxygadusol. | 2.1440074 4.8201547 0.19255178 -3.1139448 -3.2100017 -3.2191484 -1.4244736 -0.5157075 0.69663393 1.5802261 4.3088393 -2.652047 -0.20092735 4.4155054 0.097491965 -0.57848966 4.9035544 0.6556888 -5.7145724 1.8547761 0.10889238 -5.0689445 -2.9363334 -0.17955142 -1.7212969 -0.76909703 0.3559863 3.7404594 -1.3091027 -0.8603... |
131,021 | Lychnostatin 1 is a germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a germacranolide, an acetate ester, a cyclic ketone and a secondary alcohol. | 1.7147901 7.01173 -3.7706368 -1.5590968 -7.7505345 -6.929491 -4.288897 -0.48664224 4.2081966 7.0305624 4.3955693 -3.5830038 -0.65170187 10.437425 0.0010866076 -0.7010311 10.666539 -3.536185 -13.307588 5.6806593 -2.3461218 -10.836345 -9.26711 -2.5186665 -7.785488 -2.7098548 1.8693975 12.608845 1.3726821 -5.2742996 1.439... |
118,987,336 | 5',6'-diamino-1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-4',5'-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is an aminopyrimidine, a pyrimidone, a ring assembly a... | 2.4203687 11.451553 -3.1602697 0.8900628 -0.232256 -14.703874 -7.55382 4.1076574 7.0419235 7.195789 3.908667 -10.095237 -5.316735 12.706507 0.838664 -0.4338054 6.394836 -0.7895614 -21.756767 9.3847475 -4.495205 -9.646533 -10.927617 -3.929606 -7.493383 1.4388505 -2.037337 7.810815 -0.5554955 -7.016858 1.5982099 -0.37995... |
91,849,166 | Beta-D-Glcp-(1->4)-D-Xylp is a disaccharide consisting of beta-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and a beta-D-glucose. | -0.36774358 5.4659247 2.094304 -0.3194819 -0.48500586 -14.329913 0.5710318 -0.8181182 9.408878 3.5025854 -1.049395 -4.2811036 -7.0206976 7.105351 3.2459123 -0.27565533 4.6862845 -5.923167 -17.694202 8.37572 -3.8446681 -10.8433 -8.382892 -3.4903316 -7.594508 1.8117865 0.8777199 4.9916778 2.0241737 -3.4135797 2.7111309 -... |
52,921,804 | (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid is an omega-6 fatty acid that is tetratriacontanoic acid having four double bonds located at positions 19, 22, 25 and 28 (the 15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-tetratriaco... | 4.851676 7.854259 2.042221 -10.121886 0.61631167 -6.710907 -6.390902 5.9769716 -12.75367 8.518201 13.709331 -11.667402 5.086893 -1.9980266 -0.17271829 -5.9968877 2.601409 10.439291 -15.212378 0.29501346 -3.73582 -2.8881476 1.53437 -18.668295 -5.334233 11.416694 1.6265808 15.676467 -8.838515 -8.134668 0.8209208 -8.02418... |
71,768,074 | Chaetochromin A is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R,2'S,3R,3'S stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomiu... | -6.9161015 3.6698084 -6.2904177 -2.849512 -1.7746136 -13.427319 -4.986282 1.9855156 4.5560446 2.05732 10.350513 -12.874084 -2.952695 21.882217 11.993859 1.6260602 13.907772 0.18563682 -25.510967 7.741259 -5.4065275 -16.476768 0.32358846 -5.6800246 3.2884626 -0.023212433 -0.813097 15.854676 -2.5231657 -5.0734687 0.84231... |
12,695 | Hexafluoroacetone is a ketone that is acetone in which all the methyl hydrogens are replaced by fluoro groups. It is a ketone and a perfluorinated compound. | -1.7223605 1.3751568 -2.0694575 1.8912187 0.4229572 -0.35587454 -5.3758426 -2.7533836 -2.3313043 4.0505505 4.186013 0.35000652 -2.4891918 3.7166204 -4.7024407 1.8442788 6.5827265 -4.150988 -5.4747915 3.9443777 -8.967391 0.38363183 3.929023 -2.4498115 -4.9390864 -0.7178933 2.2242386 1.6727711 4.759707 0.42366183 -4.7461... |
43,184,365 | Jeffamine monoamine is any one of a class of diblock copolymers with a structure consisting of a primary amino group attached to the end of a polyether backbone based on blocks of propylene oxide and ethylene oxide. Molecular weights are typically of the order of 600-2000. The compounds are used in protein crystallisat... | -0.10138336 1.8818297 -0.5235301 -2.1898496 0.30628255 -0.36223882 -1.5047343 -0.25531763 -0.97570974 0.29548806 2.214295 -2.93325 -0.5421711 1.6186695 -0.8628243 -1.1946087 -0.7075002 -0.34409544 -4.455357 1.8503643 -2.2094254 -1.1242372 -1.2320367 -2.7076106 -2.2722719 0.82271785 -0.8571687 3.887532 -1.5240574 -1.739... |
74,395 | Tetrazolium violet is an organic chloride salt having tetrazolium violet(1+) as the counterion. It has a role as a dye, an apoptosis inducer and an antineoplastic agent. It contains a tetrazolium violet(1+). | -1.815106 9.53444 -3.0954583 -4.414514 3.9940948 -8.651569 -13.2816925 5.5725417 -9.121283 4.8428965 8.309101 -6.223464 0.74408615 11.356968 6.677235 -5.752187 2.6410773 2.216903 -10.046901 5.6316843 -6.3123264 2.6828694 -0.5647445 -6.3160768 1.4208285 -2.2663784 -3.5408454 6.4090657 -2.400148 -6.9823947 -3.4150398 -0.... |
11,048,796 | Fluoxastrobin is an oxime O-ether that is the O-methyl oxime of (2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methanone. A fungicide used for disease control of potatoes and a wide range of vegetables. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an... | -2.0445018 9.079064 -4.078449 -3.559438 2.459019 -7.4703383 -13.889774 2.4669805 -2.820773 2.9851234 9.544342 -8.6373625 -0.31137323 11.712894 5.966951 -1.5333122 4.2039256 -0.67441964 -16.777964 10.020263 -8.366438 -0.8432506 -3.1824408 -8.418616 -5.5552306 -2.9553556 -3.577745 11.2224865 0.09684405 -5.5348883 1.45739... |
132,472,346 | 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoate is a docosanoid anion that is the conjugate base of 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a hydroxy polyun... | 5.8997293 10.386552 2.4309921 -7.559585 -3.9389749 -8.160744 -8.119836 3.1263552 -11.251069 8.093598 14.068089 -7.219669 4.889278 3.4613256 2.3829868 -5.8257523 5.0240364 5.5446873 -15.705998 4.109528 -4.2251844 -5.275466 -1.5155683 -9.725602 -7.324025 5.7971144 5.823898 12.265184 -5.4710402 -8.511163 -0.59635866 -6.44... |
11,354,606 | Eribulin is a fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage It has ... | 12.611412 17.432978 -3.9077299 -0.042099595 -3.466984 -16.110697 -16.343967 -1.720459 6.5402837 12.133933 5.503201 -3.5838902 -9.711261 23.275291 0.15982746 -0.59108907 18.811836 -4.0986533 -29.716078 16.642998 -10.943033 -19.234095 -26.3025 -2.8273115 -20.765015 5.399581 0.15463084 22.792171 2.0219455 -6.3998375 7.966... |
70,698,391 | 6-[4-(5,5-dimethyltetrahydrofuran-3-yl)phenoxy]hexanoic acid is a monocarboxylic acid that is caproic (hexanoic) acid substituted at C-6 by a 4-(5,5-dimethyltetrahydrofuran-3-yl)phenoxy group. It is an aromatic ether and a monocarboxylic acid. | 0.9830748 3.8557124 -1.931303 -4.0014405 -0.16221635 -3.1556506 -3.1883078 3.4067247 -2.1744847 3.0075557 4.874058 -6.3746934 -0.92002356 3.8600523 1.2710855 -2.2390473 4.4775443 0.95832896 -8.661722 2.7186487 -3.1306498 -5.1306896 -3.5465217 -6.511085 -1.9975139 2.514428 -0.416798 8.913771 -2.6495957 -5.2169666 1.5781... |
447,364 | (4-hydroxy-3-nitrophenyl)acetic acid is a monocarboxylic acid that is acetic acid carrying a 2-hydroxy-3-nitrophenyl substituent at C-2. It has a role as a hapten. It is a conjugate acid of a (4-hydroxy-3-nitrophenyl)acetate. | 0.13976935 4.2818747 -0.40816993 -2.8005838 0.79727244 -6.155557 -2.753948 3.1930718 -1.0107064 1.9164056 4.71682 -5.273645 1.0410213 3.1907618 2.3090591 -0.9676441 0.7449937 0.2721831 -5.2861037 2.995469 -4.2755656 -4.486225 -0.27987963 -5.0909243 -0.58165365 0.07185531 0.08680934 3.9683528 -2.3410964 -2.8954558 -2.39... |
477,468 | Micafungin is a cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the sodium salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are intolerant of other therap... | -10.180574 20.744865 -13.1438055 -2.5872464 -2.487046 -29.109154 -17.22847 5.0701146 -3.8138156 8.32358 10.266256 -27.141232 -7.238504 22.041298 3.6766515 -1.0848724 8.271767 2.1280608 -42.239914 17.819653 -23.30401 -20.76724 -9.719041 -23.645828 -8.4876795 5.5835643 0.90477973 25.095936 -12.853138 -15.00567 0.1584073 ... |
3,806,114 | 2,3-dihydroxybutanedioate is a tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a tartrate and a C4-dicarboxylate. It is a conjugate base of a 3-carboxy-2,3-dihydroxypropanoate. | 0.95682335 3.2310512 1.7445613 -2.5888937 -3.6628575 -6.08435 -1.064798 1.1561786 -0.76686984 0.9735546 3.507904 -3.1463256 -0.07320411 -0.65738285 -1.7621169 -1.1850617 -2.3435683 -0.37231016 -3.9711175 1.7327017 -4.8849363 -4.8535857 -2.309745 -3.4400563 -2.2294655 1.6191363 1.9733675 1.597479 -1.0233334 -3.3502893 -... |
131,801,236 | (S,S)-3-oleoylglycero-1-phospho-1'-glycerol is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the primary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (S,S)-3-oleoylglycer... | 4.580588 12.22692 3.5880585 -7.8176622 1.3714411 -9.695205 -3.708696 7.334936 -3.653879 5.8196115 9.58528 -8.36476 0.9664378 -1.8310325 -0.8439151 -3.914493 1.3886731 6.298464 -15.796881 3.0557964 -7.5732923 -5.9471903 -2.0417314 -13.834554 -6.741861 6.445311 1.0967883 11.4288225 -7.387135 -8.254602 1.1725513 -5.759711... |
49,806,720 | Alectinib is an organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-benzo[b]carbazol-11-one carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethyl substituents at positions 3, 8 and 9 respectively. Used (as the hydrochloride salt) for the treatment of patients with anaplastic lymphoma... | 4.4400477 7.9915104 -4.4729776 -3.7354774 -0.6060747 -3.7766318 -14.853704 2.5149326 -2.7897985 2.2373347 9.711169 -10.665005 -2.1739585 17.778234 1.4834836 -2.342715 13.683578 4.356448 -11.220473 7.5002294 -5.1326475 -1.234061 -6.8554354 -9.044589 -2.3740957 -1.8907615 -1.3265587 16.266844 -5.2328835 -6.083909 1.80232... |
126,843,493 | 2-((5-(hydroxyamino)furan-2-yl)methylene)hydrazinecarboxamide is a member of the class of furans obtained by reduction of the 5-nitro group of nitrofurazone to the corresponding hydroxylamine. It is a member of hydroxylamines, a semicarbazone and a member of furans. | -0.53255355 2.8143287 -2.4341524 -2.3369565 0.4708714 -3.0468102 -3.7195935 2.4101317 -4.440264 3.4698617 5.0114183 -5.302764 2.1823668 0.0197922 1.6458106 -3.4658496 1.4091417 -1.2900946 -6.911197 3.07725 -2.5530345 -1.3014416 -0.7906402 -3.747997 -0.97715336 -0.25877893 1.0564961 3.0423195 -2.760776 -4.5107512 -1.256... |
11,167 | Methyl isothiocyanate is an isothiocyanate having a methyl group attached to the nitrogen. It is also the active nematicide of the pronematicide metam-sodium. It has a role as a fumigant, a nematicide and a lachrymator. | 0.098128185 0.427169 -1.4243151 0.57108873 -0.507467 1.0164785 -0.9105483 -0.0067562833 -1.2908592 2.0100951 1.6351902 -1.6570305 1.6805634 -0.052103873 0.4901345 -0.9023971 0.98950064 -0.19584164 -2.9992108 1.5853504 0.0683479 0.94775784 -1.1850442 -0.71171206 -0.7879191 -0.04097 -0.4518789 0.5913978 -1.1861644 -2.564... |
15,993 | DATP is a purine 2'-deoxyribonucleoside 5'-triphosphate having adenine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate and a 2'-deoxyadenosine 5'-phosphate. It is a conjugate acid of a dATP(3-). | 5.4485097 15.4767 0.18091789 -0.03977569 5.395126 -17.09397 -2.300291 11.176181 9.453594 7.077507 7.80474 -9.698086 -3.5975275 11.929489 4.926018 -1.1706865 4.6943707 -0.1296116 -21.714834 10.285902 -10.472173 -9.006819 -15.488081 -3.3051472 -10.906442 1.0194812 -3.5684707 9.754452 -0.95932096 -7.467538 1.1704825 4.149... |
22,328,017 | 3-hydroxysuberic acid is a dicarboxylic acid that is suberic acid substituted at position 3 by a hydroxy group. It has a role as a metabolite. It is a dicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a suberic acid. | -0.3167916 2.778172 -0.9711131 -2.959884 -0.54899806 -4.516627 0.06924963 2.7311738 -1.7130325 1.2705789 0.44955412 -4.7567925 -0.7450328 -1.0625744 -0.66726196 -2.0551193 0.6362246 0.3159083 -5.090101 2.3244314 -2.941979 -3.6934888 -0.43034112 -5.4912806 -1.2845459 1.647237 1.5228449 3.4534101 -2.5477629 -3.8399382 -0... |
11,237,762 | Lenvatinib mesylate is a methanesulfonate salt obtained by reaction of lenvatinib with one molar equivalent of methanesulfonic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. It has a role as an EC 2.7.10... | -4.441768 5.3277454 -4.1585307 -6.1720953 2.9975638 -12.397182 -10.087953 3.4384117 -2.1614711 1.5785093 10.970328 -11.740399 -1.0178821 8.616007 6.3376975 -2.8989038 4.6106343 -1.9880202 -17.910942 10.386092 -9.789555 -6.350272 -0.77344346 -9.3463335 -0.5907028 -1.1021109 -0.5430862 11.540068 -4.691762 -6.6103773 0.58... |
91,828,226 | Beta-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues in a linear (1->3), (1->6), (1->4) sequence. It is a glucosamine oligosaccharide and an amino oli... | -5.318922 11.434654 6.8144145 -1.087841 1.3359494 -33.619 4.077424 -0.8385627 20.20663 7.689109 -0.5264596 -8.507625 -15.266423 9.201802 8.2097435 -4.567295 8.709512 -15.200835 -39.42437 18.724115 -9.483904 -26.291174 -19.166965 -8.9892435 -14.728058 3.7267787 5.3078413 10.195632 2.6040664 -11.03819 3.9936965 -3.370069... |
122,706,051 | 3-hydroxy-4-methyl-L-kynurenine zwitterion is zwitterionic form of 3-hydroxy-4-methyl-L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It derives from a 3-hydroxy-L-kynurenine zwitterion and a L-kynurenine zwitterion. It is an enantiomer of a 3-hydroxy-4-methyl... | 0.760787 3.3494873 -0.88069534 -4.0925426 -0.3752753 -6.8228707 -2.6585817 3.7640185 -0.9264737 2.3221068 5.3570623 -7.105883 0.21315977 2.0138314 0.26013342 -2.0186553 0.5830017 0.21440092 -7.654588 1.8078476 -4.6822243 -5.710005 -1.8702064 -5.10652 1.3149916 0.8221313 1.3875902 5.0586743 -1.5237633 -4.7835407 -0.5656... |
21,120,958 | N-[6-(DNCP-amino)hexanoyl]-beta-D-glucosamine is an N-acyl-beta-D-glucosamine where the N-acyl group is specified as 6-[(2-carboxy-4,6-dinitrophenyl)amino]hexanoyl. It is a N-acyl-beta-D-glucosamine, a C-nitro compound and a member of benzoic acids. | 0.08178049 10.701597 2.6291935 -6.110243 1.9465756 -16.807352 -4.278942 6.248144 4.3328958 5.544395 7.851582 -9.923487 -2.8978717 2.0124018 3.5573773 -3.3154168 1.6365806 -3.0553575 -17.349886 8.777218 -9.790107 -16.097393 -6.98724 -11.830766 -6.4288483 3.8975902 3.0205781 6.8317337 -3.9317803 -8.91271 -1.7599674 -5.85... |
70,678,761 | Glomosporin is a cyclodepsipeptide consisting of a 3,4-dihydroxy-4-methylhexadecanoyl group attached to the amino terminus of the linear heptapeptide Ser-D-Ala-Asp-Asn-Asn-Ser-D-allo-Thr which is cyclised head-to-tail via the 3-hydroxy group on the hexadecanoyl chain. It is an antifungal drug isolated from the barley s... | -7.760932 10.08205 -12.627403 2.5228534 -6.4617987 -12.994676 -3.8729355 3.8444622 -2.134971 9.661654 -3.5074728 -22.225576 -2.0011592 2.1365473 -9.473731 -5.2655606 6.1038613 5.94274 -26.328674 1.3454138 -13.399097 -14.837684 -6.458508 -19.672306 -11.520919 12.8143 3.1108928 17.702589 -12.151327 -13.106708 -2.6433144 ... |
5,461,071 | Elaidate is a long-chain fatty acid anion that is the conjugate base of elaidic acid; shown to exert detrimental effects on mitochondrial lipid composition and function. It is a conjugate base of an elaidic acid. | 2.991335 3.1965733 1.908257 -6.0985036 0.25356027 -3.4995415 -2.7484915 4.510588 -5.3060412 4.1011486 5.389632 -5.9822955 2.0745018 -2.304035 -1.5576333 -4.4564 -0.006061733 4.8122587 -6.9816008 -0.7006643 -4.0129833 -2.866052 -0.18088071 -10.659366 -2.1186256 6.477426 1.1388816 7.8985105 -4.566519 -5.2659407 -0.407746... |
108,161 | 4'-deoxy-4'-iododoxorubicin is an organoiodine compound, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin. It is a conjugate acid of a 4'-deoxy-4'-iododoxorubicinium. | 0.88145983 9.451102 -3.4076548 -4.567932 -6.4804115 -11.6762905 -3.2031164 -0.25058404 2.8294513 4.047513 10.376902 -8.892452 -3.3551042 14.061119 6.0403504 0.1677173 12.449698 0.80099046 -21.754768 10.405451 -3.325672 -13.426211 -3.9714627 -4.3884053 -3.4001758 -0.61865383 -1.1960351 15.331806 -0.9764675 -5.9670506 1.... |
92,804 | Hop-17(21)-ene is a triterpene consisting of hopane having a C=C double bond at the 17(21)-position. It has a role as a plant metabolite and a bacterial metabolite. It derives from a hydride of a hopane. | 8.741807 4.9642925 -2.4417737 -3.2862227 -6.9193316 0.44035235 -5.0965476 -2.7174354 -0.09509744 8.579073 13.487927 -10.783417 -2.3485131 15.613695 3.544947 -0.36580592 15.403488 -3.3895972 -8.143637 4.959332 -5.428985 -11.129923 -8.794197 2.2069635 -10.202275 2.886366 -2.5650427 18.632416 -0.2775668 -8.221333 3.873479... |
91,825,734 | 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA; major species at pH 7.3. It is a conjugate base of a 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA. | 12.570514 24.48898 3.1576965 -8.751288 0.60827374 -28.48553 -9.67477 12.636031 7.995968 20.151678 24.141317 -18.541971 -3.074404 19.279129 8.262416 -8.502551 14.713465 -3.4404814 -37.189175 17.83951 -27.20261 -25.633379 -26.965172 -13.278275 -24.56137 7.808602 2.561498 29.30281 -7.4196258 -20.170553 -0.45186836 -0.0112... |
24,779,458 | 1-pentadecanoyl-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as pentadecanoyl. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a lysophosphatidylcholine 15:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a pentadecano... | 4.6096473 7.5156894 2.5096967 -6.2196283 5.7982244 -7.1855493 -2.4041877 6.779075 -3.9388433 4.3012238 9.09309 -8.744722 1.1786833 1.1868434 -0.75547385 -5.7741895 -2.54084 4.827125 -14.771005 1.3806753 -6.8317237 -7.6049604 -1.8154235 -11.225296 -6.95602 7.9384875 -0.6988149 10.848201 -6.8867474 -8.960682 -0.000450551... |
440,756 | 1-hydroxy-2-aminoethylphosphonic acid is a phosphonic acid having a 1-hydroxy-2-aminoethyl group attached to the phosphorus. It derives from a phosphonic acid. It is a tautomer of a (2-amino-1-hydroxyethyl)phosphonate zwitterion. | 0.15658614 3.829925 -0.522146 0.07120283 0.13343784 -3.3167849 0.27368838 2.1052415 0.3580113 1.1544282 1.6531652 -2.0429285 -0.95022786 1.4220694 -0.7913496 0.047849253 0.31656873 -0.9199977 -5.4826174 2.9460828 -2.7181346 -2.9799812 -3.3378968 -1.2478498 -2.3179271 1.0624279 -0.3620656 1.7844706 -0.50140995 -1.454504... |
92,825 | Gypsogenin is a sapogenin that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3 and an oxo group at position 23. It is a pentacyclic triterpenoid, a sapogenin, an aldehyde and a monocarboxylic acid. It derives from an oleanolic acid. It is a conjugate acid of a gypsogenin(1-). | 8.117464 5.3076854 -0.58431447 -3.0228848 -7.2117944 -4.658867 -5.992339 -1.8807397 3.8201728 11.497077 12.718305 -10.090032 -3.632547 16.247995 5.3764215 0.5955055 18.996008 -3.789478 -10.687365 7.1107116 -4.360498 -16.710989 -11.79337 2.2260666 -11.687832 4.0937223 -0.5061718 18.74056 -1.0464628 -10.517925 2.8434415 ... |
86,289,921 | DH334(1+) is an organic cation that is DH334 lacking the bromide couterion. It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. | -1.0676564 9.703071 -3.5223868 -4.3452134 5.377636 -7.139839 -13.975637 5.6691847 -9.6843605 3.5570364 9.206712 -8.936455 0.5715323 12.737461 5.2393255 -5.6673465 3.6229346 3.3809826 -13.217276 4.7975535 -7.022566 -0.29492652 -0.75822294 -8.998341 1.379341 0.3208219 -3.400402 8.831166 -3.4001853 -8.423406 -3.8296866 -2... |
52,921,585 | N(6)-L-homocysteinyl-N(2)-acetyl-L-lysine is a dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the epsilon-nitrogen of N(alpha)-acetylated L-lysine | -1.1012862 2.6095316 0.0038400441 -6.477451 0.77536535 -7.402766 1.2361029 4.3423705 -3.0054274 2.440788 3.3237557 -6.7008367 0.5854011 -4.0747986 -1.7844387 -4.132655 -1.5871181 -0.8579122 -6.82306 3.9917321 -6.6291428 -5.9399652 -4.4103827 -8.410981 -2.4689837 4.332523 4.1174283 3.1333947 -3.4462702 -6.1942434 -0.356... |
6,451,998 | L-rhamnulose 1-phosphate is a deoxyketohexose phosphate consisting of L-rhamnulose having a monophosphate group at the 1-position. It has a role as an Escherichia coli metabolite. It derives from a L-rhamnulose. It is a conjugate acid of a L-rhamnulose 1-phosphate(2-). | 0.70315266 7.1103244 0.48492414 -1.9067057 -2.335921 -8.231531 -0.95373404 2.1253605 -0.41701877 1.7707071 5.019983 -5.812706 -0.79996353 2.185456 -0.42868412 -0.22030996 0.19600679 -0.8067322 -9.822422 4.886002 -5.8189535 -6.4610553 -4.049131 -3.6223264 -5.2941694 1.9634668 1.1502032 4.7720995 -2.4632742 -3.972414 -0.... |
442,625 | Ammodendrine is a piperidine alkaloid that is piperidine substituted by a 1-acetyl-1,4,5,6-tetrahydropyridin-3-yl group at position 2 (the 2R-stereoisomer). It has a role as a plant metabolite and a teratogenic agent. It is a piperidine alkaloid, a N-acylpiperidine and a member of acetamides. | 4.128976 4.187129 -2.473668 -0.9291497 -3.1161075 0.60923064 -3.7016945 0.8054485 -2.8102362 2.3710246 2.6388912 -2.8752534 -0.8125966 4.3270884 -1.168636 1.5007893 5.6206045 1.1279719 -0.7101685 3.307027 -3.3491092 0.45860517 -5.8638883 -2.3120527 -2.7683232 0.7955022 0.5782863 6.5768795 -0.48957565 -0.6810555 1.19997... |
503,731 | Licocoumarone is a member of the class of 1-benzofurans which consists of 1-benzofuran substituted by a hydroxy group at position 6, a methoxy group at position 4, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabo... | -3.0727348 1.0024292 -1.721969 -3.90969 -1.0258136 -7.61841 -5.5533667 2.4855106 -1.2323716 2.2502823 9.692965 -9.3712845 2.018018 13.535181 9.099005 -1.558084 6.041053 -0.37434804 -13.3920145 3.0493698 -2.803123 -6.639898 0.3870812 -7.6938367 1.2301526 -1.835285 -0.68571424 10.526774 -3.6045437 -2.1780062 -0.5628565 -... |
470,999 | Dibekacin is a kanamycin that is kanamycin B lacking the 3- and 4-hydroxy groups on the 2,6-diaminosugar ring. It has a role as a protein synthesis inhibitor and an antibacterial agent. It derives from a kanamycin B. | 2.5011976 10.068306 -1.5761251 2.4158692 2.6774848 -17.092945 -4.451159 -0.11872597 7.5041037 5.5551424 -1.3655483 -6.5826206 -11.433455 6.2935314 1.39086 0.0018333197 5.739426 -6.608048 -24.71925 12.506963 -6.562974 -13.683661 -12.5078945 -3.87581 -10.23314 6.177946 -1.5824008 7.9609704 0.90047884 -4.203196 3.8269796 ... |
16,061,112 | Prostaglandin J3 is a member of the class of prostaglandins J that is (5Z,9Z,13E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and an antineoplastic agent. It is a... | 1.9775207 9.476927 -1.609156 -2.8604834 -2.6733487 -6.956047 -6.8295736 1.4080622 -6.997651 8.488909 7.7043295 -5.3302765 2.2649193 6.249693 4.080625 -2.416531 5.728457 3.7841587 -13.417402 4.7666636 -3.592908 -6.5086856 -1.5520959 -6.491108 -5.087473 5.7985516 2.722452 11.386204 -2.5300705 -7.149145 -0.99566925 -5.576... |
129,626,635 | Ni(II)-pyridinium-3,5-bisthiocarboxylate mononucleotide(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a Ni(II)-pyridinium-3,5-bisthioc... | 2.7105742 8.047096 1.379546 0.5851802 0.661157 -10.220069 0.82473123 4.4890494 2.746539 5.63617 5.530358 -5.558086 -2.0917053 3.8485456 3.5501444 -6.69079 1.1158102 -2.5667956 -12.91864 7.8215456 -6.024248 -7.9597797 -10.287563 -3.147468 -6.357744 3.6053267 -1.4033201 1.9689064 -0.2976241 -8.845041 -1.9174768 -1.546050... |
1,988 | Acetochlor is a monocarboxylic acid amide that is N-phenylacetamide carrying an ethyl and a methyl group at positions 2 and 6 respectively on the benzene ring while one of the methyl hydrogens as well as the hydrogen attached to the nitrogen atom have been replaced by a chloro and an ethoxymethyl group respectively. It... | 2.3469882 4.447562 -1.4222596 -4.083003 0.7007212 0.005389273 -4.5860696 2.4861429 -5.146259 3.0592003 6.3575187 -4.8094397 2.6342304 3.8249173 0.9555466 -3.5094295 1.8968441 0.35777786 -7.545545 3.6380303 -3.4060726 -3.102938 -0.98286456 -4.780577 -0.72015446 1.6361148 -0.6963592 5.876578 -1.8420632 -6.4381638 -0.4105... |
22,873,087 | Mitoguazone hydrochloride hydrate is a hydrate that is the monohydrate of the hydrochloride salt of mitoguazone. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It contains a mitoguazone hydrochloride. | 0.033891354 3.5366447 -8.235943 -0.61514306 0.16083242 -3.7749238 -7.2629566 -0.40507305 -6.8974314 8.116372 3.4036763 -10.248109 1.1561357 -3.345881 -0.055928994 -3.2433953 2.7408361 -3.8127618 -11.3796425 2.0311656 0.7353997 1.4080491 -1.0619872 -1.9128418 -1.077414 0.23342577 -1.4758961 4.2132125 -4.6683936 -7.07886... |
64,952 | N(4)-acetylsulfadiazine is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the drug sulfadiazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of... | -3.462602 4.841101 -3.1022456 -4.4321556 3.116103 -7.54145 -6.5706096 3.9565728 -2.755784 3.4581544 6.3781767 -4.862775 0.9203151 3.4822428 4.740937 -3.4539678 -0.05323494 -0.24179281 -8.965849 4.3992844 -6.8172655 -2.2786453 -1.6902734 -4.6913743 -0.5381588 -1.836492 0.7141861 5.200985 -3.593492 -5.357603 -0.5891396 -... |
7,048,685 | Sn-glycerol 1-phosphate(2-) is a glycerol 1-phosphate(2-) that is the dianion of sn-glycerol 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as an archaeal metabolite. It is a conjugate base of a sn-glycerol 1-phosphate. | 2.0411975 5.2495947 2.157677 -2.0071602 -0.1460375 -4.7787585 -0.68369097 2.7269628 0.78659284 2.0094802 3.9613333 -2.2069712 -2.0662389 0.55445766 -0.1020724 -1.5874171 -0.23217496 0.0024292842 -5.1276145 2.307434 -4.2567396 -3.5950255 -3.091995 -2.1896818 -3.361315 0.7974721 0.1905413 1.596385 -1.7304137 -2.5231736 -... |
122,391,266 | N-oleoyl-L-phenylalaninate is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-phenylalanine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-phenylalanine(1-). It is a conjugate ... | 1.7888782 6.1165633 2.5273674 -9.778294 0.9515466 -7.76445 -5.374666 6.440893 -8.5596695 5.013835 8.111368 -8.116428 2.931898 -1.6044728 -0.34671247 -6.241297 -0.35574973 5.485139 -10.080365 1.1747789 -7.7321873 -4.3698826 -1.1876342 -13.944483 -2.179049 6.6926684 2.0308952 9.651152 -6.1205378 -8.317579 -1.1115692 -7.2... |
11,473 | Nitrosobenzene is a nitroso compound that is the nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene. It has a role as a xenobiotic metabolite. It is a nitroso compound and a member of benzenes. It derives from a benzene. | -1.2389339 2.0507874 -2.135749 -0.61612076 0.18779479 -2.7088585 -3.567896 0.9162026 -3.9978411 2.859219 2.1874144 -2.506007 0.6157294 1.3089608 1.7969235 -1.1339116 0.83775747 -0.38876754 -4.1598573 1.5916269 -2.012782 0.3735894 0.21713209 -1.7561103 0.23747393 -1.1576777 -1.0278944 1.6687413 -1.1513124 -3.1580768 -2.... |
25,062,237 | Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has a role as an epitope. | -5.5824594 11.302858 6.876 -1.468416 0.9938554 -33.524597 4.1485705 -0.7764474 20.022263 8.05188 -0.2998422 -8.558341 -15.70232 9.421262 8.47485 -5.1053863 8.930359 -15.493696 -39.285656 18.958757 -9.641369 -25.689028 -19.353603 -8.825173 -14.230656 3.3553843 5.2999883 10.438486 2.4430616 -10.458373 4.3680916 -3.697903... |
92,136,129 | 6-deoxy-6-sulfoglucono-1,5-lactone(1-) is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfoglucono-1,5-lactone, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 6-deoxy-6-sulfoglucono-1,5-lactone. | -1.797974 2.632629 -0.5730394 0.7466557 -0.49699435 -8.069831 -0.40839523 1.5093459 4.015459 2.7714972 1.8684822 -3.685327 -3.5173285 4.188963 1.9926246 -2.645289 1.3641237 -2.2502084 -10.516229 3.990672 -4.209762 -6.594182 -3.6845794 -1.9862908 -3.1509213 0.7420205 1.6019363 3.0965745 -1.608669 -2.1525655 -0.43867227 ... |
64,947 | Methyl alpha-D-glucopyranoside is an alpha-D-glucopyranoside having a methyl substituent at the anomeric position. It is an alpha-D-glucoside and a methyl D-glucoside. | -1.3341652 3.249225 2.1375716 -0.07988765 -0.24241231 -8.705336 0.07320753 -1.5467725 5.3608723 1.6396704 -0.29666543 -2.8730762 -4.3265405 5.155481 2.5857933 -0.72800034 2.6208365 -3.4517872 -10.992644 5.606243 -2.034308 -6.026935 -4.176944 -1.9265295 -4.745138 0.69086057 0.2822212 3.0272334 0.871081 -2.4450867 1.3189... |
51,040,682 | 1,30-diacetyltrichagmalin F is a limonoid that is the 1,30-diacetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester, a tert... | 4.8425326 9.356694 -1.0937911 -6.443278 -14.252151 -14.740394 -10.120957 -2.0450628 3.5549579 14.163762 14.7273035 -8.081917 2.2898452 11.17078 4.3335094 -3.5014741 21.107775 -3.4798918 -22.260601 6.6507673 0.35943574 -19.18221 -9.167537 -5.0983562 -14.633 -4.5279794 4.8200216 26.387646 -4.505078 -12.331875 1.2872651 -... |
91,972,221 | Alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp is an amino tetrasaccharide comprising alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) alpha-D-mannose residues linked sequentially (1->3), (1->3) and (1->2). It is a glucosamine oligosaccharide and an a... | -4.2678437 12.063888 7.2908363 -0.77311504 1.1543679 -33.240547 3.673171 -0.90713364 20.20894 7.229977 -1.1802446 -8.892623 -16.155354 11.5624275 8.57623 -4.858747 8.86013 -14.330214 -39.568886 18.779612 -9.2932825 -24.136408 -18.463928 -8.3810005 -14.873396 3.8199677 4.0787225 9.825499 2.6495965 -9.279811 3.903108 -2.... |
50,200 | Mollicellin C is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 8, methyl groups at positions 1 and 6, a 3-methylbut-2-enoyl group at position 7, an oxo group at position 11 and a formyl group at position 4. Isol... | 0.2563542 5.48191 -5.114401 -4.3136024 -4.7001023 -7.145452 -4.9031334 2.5440896 1.1526892 1.0019867 10.950382 -10.62587 2.4116216 16.954756 7.236796 -2.4344442 10.327441 -0.70790964 -16.390257 3.3694286 -0.831856 -9.5114355 -0.7014048 -5.383212 -2.567209 -2.1722217 1.6500796 16.198792 -2.3769932 -4.9610662 2.0896194 -... |
132,282,534 | (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoate is an oxodocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid. | 6.2209244 8.843934 2.5182285 -6.780084 -4.0552783 -6.6903896 -7.5687423 1.2000066 -12.304243 9.524486 16.504725 -6.058024 7.256616 1.9738765 2.4047709 -5.7507687 7.287221 6.136039 -12.704872 4.1357903 -0.9596137 -3.165636 -0.3641584 -9.392037 -6.901662 5.1548276 5.205247 13.671362 -5.136776 -7.732991 -1.9598198 -6.9673... |
89,516 | 1,5-dimethyltetralin is a member of the class of tetralins that is tetralin which is substituted by a methyl group at position 1 and at position 5, It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a tetralin. | 2.1151109 3.4330873 -2.2513728 -1.3872019 -1.0878043 -0.939675 -3.6229446 0.9802109 -1.6362635 2.034647 3.5011988 -2.7932405 -0.16812986 7.36879 1.5514979 0.32325295 4.250687 -0.010273337 -4.1903653 2.8206897 -2.3825846 -1.2002236 -1.8209598 -1.5734657 -0.4157291 0.62232614 -0.65822923 5.8784018 0.13132668 -2.2331495 0... |
2,583 | Carteolol is a quinolone and a secondary alcohol. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an antiglaucoma drug, an anti-arrhythmia drug and a sympatholytic agent. It is a conjugate base of a carteolol(1+). | 1.6842268 5.4061284 -1.9690106 -2.3311248 -2.512203 -2.0283396 -4.583516 1.5065979 -2.6488502 1.7176647 6.0396714 -3.2087548 1.0038967 6.547107 1.9698254 -0.69143325 6.3428483 2.2716131 -8.51095 3.2979264 -5.107373 -2.321646 0.099029385 -6.0055285 -3.6675248 -1.0541246 1.0603001 8.820279 -3.3813438 -2.8037238 0.8157425... |
23,427,220 | Cystodytin G is an alkaloid that is an enamide obtained by the formal condensation of tiglic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells It has a role... | -3.1502087 7.391712 -4.437726 -4.89519 -2.1535087 -8.377277 -11.416794 2.639323 -4.370401 5.608265 10.04755 -9.01665 3.659422 10.590344 5.421575 -4.0838327 3.3227177 0.5558878 -14.881442 5.523761 -5.7841945 -4.0323176 -2.810184 -7.884437 -3.8739176 -1.5410496 1.1602957 12.151508 -3.9275882 -6.2877283 -1.5981439 -2.8602... |
121,232,643 | Hexahomomethionine S-oxide is a sulfur-containing amino acid that is the sulfoxide obtained by formal oxygenation of the sulfur atom of hexahomomethionine. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a sulfoxide and a sulfur-containing amino acid. It derives from a hexahomomethionin... | -0.7867782 1.5734563 -1.1641862 -2.5277486 2.1353774 -3.531841 -0.27694845 3.559609 -3.4479816 2.1732478 2.5148234 -7.6720405 0.47176796 -0.24935868 -1.4508764 -2.714666 -1.5957658 1.1996678 -7.5370164 1.4299887 -5.0659976 -2.2868218 -1.3760536 -7.494369 -1.3929192 5.354113 -0.9799621 2.968804 -4.3015924 -3.8762453 -0.... |
71,297,894 | Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino oligosaccharide that is a dodecasaccharide derivative consisting o... | -15.5862 33.924347 20.061653 -4.355687 3.7785182 -98.025055 12.271695 -1.2842338 58.97172 22.980509 -0.269564 -23.74829 -46.190697 27.265118 25.922056 -16.345625 25.945108 -45.113743 -116.00064 56.598507 -28.815403 -75.07949 -57.172016 -25.810802 -43.3308 9.8958 15.474759 31.490356 6.9516377 -31.116285 12.637217 -10.91... |
20,848,938 | 3-hydroxysebacate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-hydroxysebacic acid. It is a 3-hydroxysebacate, a dicarboxylic acid dianion and a 3-hydroxydicarboxylate(2-). It is a conjugate base of a 3-hydroxysebacic acid. | 1.6075871 2.7537346 1.1873727 -4.5904665 -1.1003994 -5.227234 -0.76822895 3.595003 -2.3431842 2.1662314 2.1546621 -4.450533 -0.7798809 -2.4147704 -2.1306267 -3.6613011 -1.0241423 0.89172876 -4.343374 1.2874606 -5.412736 -4.5100036 -1.7879817 -6.904242 -1.4619632 3.602977 2.404153 4.3702536 -2.3535125 -4.5655303 -1.8614... |
11,243,710 | Omega-hydroxygeranylgeraniol is a diterpenoid obtained by hydroxylation of one of the terminal methyl groups of geranylgeraniol. It is a diterpenoid, a glycol and a polyprenol. It derives from an (E,E,E)-geranylgeraniol. | -0.017942429 2.9187813 -0.8305819 -8.8137045 -4.252602 -3.4307148 -3.596658 3.2631602 -3.682456 7.425491 6.172311 -5.195592 5.141257 2.7092052 3.356288 -5.7450075 4.2762275 0.8249622 -11.248484 -5.0823903 0.93069524 -4.767023 -3.964825 -8.799396 -3.6874049 -0.7391473 3.1297042 14.796112 -4.6312804 -5.8793535 -1.1682215... |
139,291,708 | Viguilenin is an organic heterocricyclic compound and germacranolide with formula C20H30O7 isolated from Viguiera linearis. It has a role as a plant metabolite. It is a sesquiterpenoid, an organic heterotricyclic compound, a cyclic hemiketal, a bridged compound, a gamma-lactone, a carboxylic ester, a secondary alcohol ... | 3.697335 7.6823215 -1.8886598 -2.824137 -6.095291 -7.3034196 -4.7639337 0.64054006 3.496447 6.86872 5.9543004 -4.385778 -2.1592588 8.8846 0.46648926 -0.34679025 10.433626 -1.9354215 -12.969049 4.9508715 -3.009293 -11.586211 -7.8623743 0.15476589 -7.676957 -0.78248215 1.4705682 10.64563 0.8638497 -5.6889334 3.0550485 -4... |
439,926 | N(6')-acetylkanamycin B is an N(6')-acetylkanamycin derived from kanamycin B. It derives from a kanamycin B. It is a conjugate base of a N(6')-acetylkanamycin B(4+). | -0.5426786 10.896018 -0.16983826 1.5900956 1.7780185 -21.923586 -1.9458942 -0.6156579 10.064636 6.290755 -0.6555283 -7.360558 -11.989298 6.230984 3.56879 -1.690271 5.7059875 -8.90707 -29.023382 13.956197 -7.4382143 -17.41468 -12.70192 -5.7489614 -11.070511 6.3844266 1.4109374 6.9658966 1.1892946 -6.319436 3.1381855 -1.... |
6,930,705 | 3-(2-hydroxyphenyl)propanoate is a monocarboxylic acid anion that is obtained by removal of a proton from the carbosylic acid group of 3-(2-hydroxyphenyl)propanoic acid. It has a role as a bacterial xenobiotic metabolite, a fungal xenobiotic metabolite, a human xenobiotic metabolite and a plant metabolite. It derives f... | -0.3319721 2.25656 0.34610763 -2.730711 -0.24121688 -3.753542 -2.8281744 2.5028043 -2.2437608 1.8059304 2.2263231 -2.443628 1.0572054 2.578747 1.445345 -2.4996495 1.5317259 0.7745292 -4.304768 1.7926103 -3.2510684 -2.491334 -0.8876949 -4.442561 0.54178435 0.5640816 0.8124208 3.8354657 -1.370977 -2.6460798 -2.1760938 -2... |
126,456,476 | (R)-2-(phosphonomethyl)malate(3-) is a dicarboxylic acid anion obtained by deprotonation of the two carboxy and one of the phosphonate OH groups of (R)-2-(phosphonomethyl)malic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a dicarboxylic acid anion and an organophosphonate oxoanion.... | 2.377284 2.314383 2.4775052 -1.4752966 -3.955271 -5.5226583 2.058902 3.7942054 0.40672314 5.058148 2.8917985 -1.2730867 -0.15705706 -1.54845 -1.1792613 -2.7992651 2.4354267 -0.7915739 -3.9692314 2.7695534 -6.334748 -4.9151735 -3.5989437 -4.7182994 -3.8690665 2.0270736 1.6927967 4.1755786 -2.2847416 -3.5762246 -4.047725... |
6,426,042 | 1,2-diguaiacylpropane-1,3-diol is a member of the class of propane-1,3-diols that is propane-1,3-diol substituted by 4-hydroxy-3-methoxyphenyl groups at positions 1 and 2 respectively. It has a role as a plant metabolite. It is a member of propane-1,3-diols and a member of guaiacols. | -5.203162 4.0456605 0.089317665 -3.1608114 -0.7507036 -7.892341 -6.127948 -1.0746338 -3.33271 1.3634794 9.217469 -8.746427 1.2685546 10.698468 6.1120048 1.0008543 1.7344841 0.2227605 -12.6136265 7.0616713 -4.114267 -3.7896917 1.729324 -6.7092896 -0.54977685 -0.28190392 -1.5377301 8.912608 -1.7731462 -3.0892012 1.917687... |
45,266,852 | 2-iminio-3-(7-chloroindol-3-yl)propionate is a zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of the imino tautomer of 7-chloro-alpha,beta-didehydrotryptophan. It is a conjugate acid of a 2-imino-3-(7-chloroindol-3-yl)propionate(1-). It is a tautomer of a 7-chloro-alpha,beta-d... | -2.1904476 3.799332 -2.4360273 -0.7395058 1.2793734 -5.49958 -5.0141745 2.8498132 -3.2704623 1.6085567 2.6634262 -4.50182 0.91416806 2.7324805 2.7242792 -0.9880239 2.3072767 1.5196828 -8.809881 3.7038708 -3.9753876 -2.704626 -0.1713365 -5.933134 0.6075256 0.75029325 0.42481261 4.914254 -1.7205913 -3.9891589 -2.8445663 ... |
11,335,328 | 16-epivellosimine is an indole alkaloid that is vellosimine in which the carbon bearing the aldehyde function has been epimerised. It has a role as a plant metabolite. It is an aldehyde, an indole alkaloid and an organic heteropentacyclic compound. It derives from a hydride of a sarpagan. | 2.5109959 8.132373 -3.0514686 0.04210853 -2.210966 -6.7459993 -8.46081 0.019825906 -2.6299324 3.2938232 4.7481694 -3.8291295 0.6910504 12.254511 1.9406863 0.49686128 8.541968 2.125204 -7.236404 6.480273 -3.1630518 -0.1509349 -4.272821 -5.498034 -4.681406 -1.113902 1.2579422 10.283691 -1.6194998 -1.0220287 -1.5030421 -0... |
86,289,146 | 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate a... | 7.35949 21.924782 5.434943 -11.89747 1.816669 -23.732147 -5.9285545 9.739764 -6.069456 12.390125 19.199955 -16.485783 1.0486252 3.492964 1.278808 -6.9004436 7.8702173 9.740127 -34.447388 9.616398 -11.754452 -12.734132 -5.1576195 -23.245413 -14.896801 13.421559 2.5253322 23.424778 -10.663095 -13.5110235 1.3892568 -9.096... |
7,010,542 | Gamma-Glu-Gln(1-) is a peptide anion that is the conjugate base of gamma-Glu-Gln, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Gln. | 0.47551492 2.7884853 1.983839 -7.049314 -1.6284869 -8.431001 -0.94042647 4.522107 -2.6942725 2.6487138 4.108005 -6.330541 -0.15989378 -5.0110745 -3.638841 -5.8431087 -2.8737667 -0.38694015 -4.1120462 1.3075428 -7.553453 -6.497106 -5.149167 -6.493267 -1.2156459 4.29999 4.171482 2.3539793 -2.5476868 -6.9115586 -2.0650353... |
12,592 | Tetracosane is a straight-chain alkane containing 24 carbon atoms. It has a role as a plant metabolite and a volatile oil component. | 3.4372811 2.6365986 1.8400059 -7.2087245 3.6525464 -2.9664524 -2.8734393 6.3200803 -7.1443615 3.4512107 6.030609 -9.7805395 1.5957069 -4.04195 -2.4803722 -4.3850827 -3.0053513 6.364706 -8.523773 -2.41607 -5.7116756 -3.0653794 1.6408527 -14.655322 -1.5963783 8.956586 -0.36579287 8.1190405 -6.4491634 -4.9509506 1.8231682... |
46,173,949 | 6'-oxoparomamine is an aldehyde resulting from the oxidation of the primary hydroxy group of paromamine to the corresponding aldehyde. It is an aminoglycoside, a primary amino compound, a triamine and an aldehyde. It derives from a paromamine. It is a conjugate base of a 6'-oxoparomamine(3+). | 0.31580174 8.200083 -1.4634594 2.1597943 0.17467885 -13.75005 -2.5833135 -1.047376 4.8835263 4.3129396 -0.5775075 -4.6043224 -7.8613753 5.9655633 1.6325009 0.7488119 5.047634 -4.7379518 -18.833977 8.851449 -4.164588 -10.943917 -7.6271095 -2.2416537 -8.411393 4.8874407 0.3373446 5.2882886 1.3368957 -3.3443713 1.6248188 ... |
70,678,605 | Chondroitin 6'-sulfate anion is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin 6'-sulfate; major species at pH 7.3. It derives from a chondroitin D-glucuronate anion. It is a conjugate base of a chondroitin 6'-sulfate. | -2.0082805 5.481322 2.4017665 -1.0857893 -0.65101284 -20.779251 2.130384 1.4419358 10.514133 4.8172154 2.2716434 -5.1592445 -8.139563 3.978942 4.6295195 -4.8355 1.9844878 -7.390935 -20.488901 10.210611 -8.41888 -14.105687 -9.854068 -6.0273347 -7.115739 1.5463556 2.9527042 6.0499077 -1.2718002 -5.2234344 -0.6062501 -2.9... |
122,198,279 | Leukotriene C3(2-) is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene C3; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a leukotriene C3. | 6.283363 10.274499 5.6919203 -15.324238 -2.4004557 -15.153698 -6.1252565 8.919133 -11.955863 8.419318 14.734883 -12.186335 5.2489705 -4.2342587 -2.2965717 -12.16277 -0.34809917 4.5074916 -15.904543 5.45455 -13.384377 -12.042137 -7.8747625 -18.342234 -6.247376 10.654751 11.298377 12.901505 -8.289518 -14.918945 -3.952225... |
71,768,110 | 5'-CTGCAGAATTCTGGTACCA-3' is a single-stranded DNA oligonucleotide comprised of five deoxyadenosine, five deoxycytidine, five thymidine and four deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGCAGAATTCTGGTACCA. | 69.66218 174.76125 -25.233517 1.5307269 45.625885 -192.51917 -54.786537 128.52919 117.095604 67.136024 87.722244 -132.93008 -20.927197 188.41292 36.102604 -23.95247 66.6208 1.4752905 -280.18878 131.61188 -103.27217 -106.91557 -162.53175 -57.07834 -120.32677 -2.3508828 -34.53129 128.56357 -12.874568 -114.76518 17.943634... |
71,768,138 | 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine(1-) is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine. | 4.3142366 12.120349 5.461423 -14.997708 4.632448 -21.894054 -6.169394 11.466167 -6.339184 8.84813 14.021684 -19.116041 -2.5789225 -1.811677 1.0230975 -10.405399 -2.787493 7.0212054 -30.974264 5.310288 -16.88328 -14.598295 -4.216189 -28.627712 -10.694758 15.480217 3.5807965 18.94735 -13.525334 -11.525948 2.6325457 -11.0... |
439,437 | Threo-5-hydroxy-L-lysine is a 5-hydroxylysine consisting of L-lysine having an (S)-hydroxy group at the 5-position. It is an enantiomer of a threo-5-hydroxy-D-lysine. | -0.19850123 2.9641693 -1.4580458 -2.6016717 0.63631827 -4.3067403 -0.71121913 2.8302994 -1.6490786 0.60303 0.9585064 -5.519799 -1.2302243 -0.6239827 -2.1127098 -0.9792055 -1.3076228 -0.82149553 -5.684761 2.520139 -3.50126 -3.8644648 -2.1265993 -4.018194 -1.336647 1.910901 0.49799842 1.5088536 -1.7573875 -3.1914737 0.49... |
70,680,376 | N-heptacosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadedcasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. | 3.803241 8.188541 3.519365 -16.699804 2.660137 -10.830509 -5.305232 10.912129 -11.680178 6.0898867 11.112909 -17.32027 1.3062302 -5.726568 -3.293916 -7.5279264 -3.9630973 9.73402 -18.74605 -0.8682916 -12.303819 -7.792828 -1.0217409 -25.9245 -5.438341 15.637909 2.731712 16.870201 -11.382422 -10.023309 3.9364922 -10.6526... |
16,066,475 | Ascr#2 is a hydroxy ketone ascaroside obtained by formal condensation of the hydroxy group of (5R)-5-hydroxyhexan-2-one with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate ... | -0.36603695 1.798997 0.20942171 -2.4698224 -1.9940977 -6.378268 -0.21623015 1.0919843 2.8442054 2.3395338 0.9129869 -3.0837007 -3.1682637 3.6904547 0.83222604 0.05671337 2.7151423 -3.2247791 -11.107656 3.7459102 -4.175543 -7.635586 -3.8717036 -3.3030417 -4.0603147 0.9447248 0.8888366 6.8357277 -0.00022352487 -3.5299382... |
169,371 | 4-aminofolic acid is a dicarboxylic acid. It has a role as a mutagen and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It derives from a folic acid. | -1.788147 11.296967 -3.98828 -7.868904 3.4504788 -9.511931 -8.721088 8.795824 -3.1318955 5.4892054 6.8753953 -12.054617 1.1557584 6.878804 2.8661425 -5.876787 1.3381099 -0.13303843 -15.885742 4.47443 -8.318689 -5.5648613 -6.520262 -9.4087305 -4.296126 1.3392298 0.54865265 7.2909117 -2.5884354 -9.431559 1.4048457 -0.452... |
86,957 | 3-hydroxymandelic acid is a 2-hydroxy monocarboxylic acid that is mandelic acid substituted by a hydroxy group at position 3'. It has a role as a human metabolite. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid. | -1.7560406 2.8659844 -0.8930993 -1.9956863 -0.2839318 -5.4390364 -2.36603 1.441123 -2.7415001 0.8600872 3.1963835 -4.0354543 0.5549629 2.7113276 2.1264124 -0.023046017 0.54823196 -0.0065174103 -5.728577 2.878451 -2.9665215 -3.2312791 0.37332255 -4.1253333 0.03479193 0.019773275 -0.017355233 2.8243918 -1.5144274 -2.6853... |
11,413,522 | 3-acetamino-6-isobutyl-2,5-dioxopiperazine is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine substituted by an (aminocarbonyl)methyl group at position 3 and an isobutyl group at position 6. It is isolated from the fungus Cordyceps sinensis and exhibits significant cytotoxicity against L-929... | -2.3902524 2.645866 -4.423585 0.81626964 -1.8395531 -3.1904154 -1.7313032 -0.2692424 -1.8894224 1.9267975 -1.0364218 -6.9027762 -0.13667262 -0.2782738 -3.2575057 -1.4895877 -0.4372099 -0.19203272 -5.3806205 -0.0035582185 -3.9260664 -2.9510193 -1.532136 -3.822684 -2.7484477 3.1346087 1.0766069 3.9457715 -2.6371505 -3.58... |
53,239,764 | Soyasapogenol B 3-O-beta-glucuronate is a monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol B 3-O-beta-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasapogenol B 3-O-beta-glucuronide. | 7.6685963 7.577995 2.6047297 -4.57615 -7.1663756 -12.518827 -3.841357 -2.0018702 10.191725 12.675781 11.949107 -11.315503 -9.119627 17.760118 6.9820576 -0.90283525 19.973282 -7.4326615 -18.89524 10.443727 -7.299974 -23.250673 -15.381633 -0.17045945 -14.9602585 6.5367804 0.23726773 20.443546 0.3570205 -11.905664 3.37294... |
24,180,719 | PLX-4720 is a pyrrolopyridine that is vemurafenib in which the p-chlorophenyl group has been replaced by chlorine. It is a potent and selective inhibitor of the Raf kinase B-Raf(V600E). It has a role as a B-Raf inhibitor and an antineoplastic agent. It is a pyrrolopyridine, a sulfonamide, a difluorobenzene, an organoch... | -2.267601 5.597493 -4.115649 -2.5026803 5.2341366 -7.921805 -10.273273 4.819065 -2.2228518 0.30190906 7.012398 -7.3948917 0.23033944 8.919207 2.8402045 -3.172043 3.677562 0.6702757 -14.312922 7.0662823 -9.658407 -4.612566 0.8468679 -8.410844 -0.56736493 -1.4835323 1.4294595 6.022994 -3.1138022 -4.1626034 -2.468077 -1.8... |
18,998,026 | 3-aminoisobutyrate is a beta-amino acid anion that is the conjugate base of 3-aminoisobutyric acid, arising from deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of a 3-aminoisobutyric acid and a 3-aminoisobutanoic acid zwitterion. | 0.4349333 1.2390056 0.23754075 -1.8747308 -0.90442955 -3.226825 -0.72246516 1.386829 -0.6651717 0.8425775 0.990436 -2.5350018 -0.43397567 -0.6126556 -1.6871629 -0.80095017 -1.1365712 -0.9071959 -2.3554356 0.8208488 -2.9347067 -2.6110573 -2.2428796 -2.3511653 -0.93201125 0.80050266 0.50922555 1.7609658 -0.5453149 -1.921... |
71,627,286 | 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-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-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phospha... | 7.192405 11.975953 5.4258394 -12.572118 1.4221323 -10.5379925 -6.9281673 10.630229 -8.56072 8.702943 14.29644 -11.943996 4.1196795 -4.076466 -2.0720057 -8.759728 1.249157 11.767523 -17.867716 -0.11079068 -8.952176 -5.6899633 -0.38295794 -20.581951 -7.638633 11.36696 0.63929856 17.302948 -11.490814 -11.292581 0.34021002... |
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