CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
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5,352,072 | O-demethylbuchenavianine is a piperidine alkaloid that consists of 5,7-dihydroxyflavone attached to a 1-methylpiperindin-2-yl moiety at position 8. It is a flavonoid alkaloid isolated from Buchenavia capitata, and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a ... | -0.5974517 4.186191 -2.4970267 -3.0777972 -1.077362 -6.534913 -8.361642 3.5064592 -2.776308 2.3372087 7.3695006 -8.323113 -1.2636393 13.170461 5.50517 -0.7866331 8.219709 0.9716285 -9.943605 5.983053 -5.3216696 -1.829875 -2.6079838 -5.369213 1.0226058 -0.84939873 -1.3928192 10.454052 -3.0722628 -2.7520127 -0.41147876 -... |
520,194 | 6-acetyl-1,2,3,4-tetrahydropyridine is a tetrahydropyridine bearing an acetyl group in the 6 position. It is the tautomer of CHEBI:59533 It is a tautomer of a 6-acetyl-2,3,4,5-tetrahydropyridine. | 1.436118 1.3551147 -1.846352 -0.35334545 -2.3616443 0.2516488 -2.0995638 0.59641546 -1.2623445 1.7828178 1.2627096 -1.3219829 0.63263863 1.7532609 0.25267202 0.14210759 2.183716 -0.21537785 -1.285925 1.6358413 -2.5882952 -1.5068014 -2.8096123 -1.4532201 -1.7212439 0.35009286 0.38735014 3.0956283 -0.63358855 -1.6435739 ... |
31,244 | P-methoxybenzaldehyde is a member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. It has a role as an insect repellent, a human urinary metabolite, a plant metabolite and a bacterial metabolite. | -1.3247647 2.8732963 -0.90433514 -0.86653554 0.2994435 -3.3313713 -3.2027783 0.9494474 -2.811326 1.3342905 4.7743783 -3.6488385 1.6730044 5.376626 2.1658978 -1.0311477 1.6291422 0.63959134 -4.8270063 2.7589715 -1.9195614 -0.78071076 0.30973577 -3.1422632 -1.1622609 -1.1005094 -0.21030325 4.753665 -1.35619 -1.5593312 0.... |
11,199,009 | Suaveolindole is a terpenoid indole alkaloid that is 1H-indole substituted by cyclohexylmethyl ring at position 3 which in turn is substituted by additional methyl groups at positions 2 and 3, a propan-2-ylidene group at position 6 and a 2-carboxyethyl group at position 1. Isolated from Greenwayodendron suaveolens, it ... | -0.7080306 4.5828185 -3.3199265 -1.7700744 -1.0211304 -4.641543 -4.255491 2.1001709 -1.5484875 4.1920457 3.5608535 -5.0647583 0.32484946 7.8065104 4.0483155 -2.0283477 7.4194264 0.80600214 -9.579543 3.0641654 -3.23505 -6.5729966 -3.3950188 -4.6838055 -3.0515552 0.79544985 -0.09769805 11.80488 -2.2953095 -6.3327436 -2.0... |
1,034 | Propanoyl phosphate is the phosphate ester of propanoic acid. It has a role as an Escherichia coli metabolite. It derives from a propionic acid. It is a conjugate acid of a propanoyl phosphate(2-). | 1.2257531 3.8358274 -0.0226546 -0.63807344 -0.03955689 -3.6415427 0.83654916 2.269057 -0.11169815 1.770811 2.669523 -2.3947873 -0.099779546 0.4557959 -0.55344456 -0.9084638 1.6873486 0.36230364 -4.4132686 3.0980692 -2.033043 -3.0050151 -2.3752844 -1.0624943 -2.3781083 0.023960728 -0.04864053 2.123 -1.0682037 -2.0610228... |
14,275,341 | 1-myristoyl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol that has myristoyl and oleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a 1-myristoyl-2-oleoylglycerol and a tetradecanoate ester. It is an enantiomer of a 2-oleoyl-3-myristoyl-sn-glycerol. | 3.9539616 8.271553 4.4182305 -12.234903 1.5633006 -8.381767 -5.889038 8.500398 -8.681512 6.1347785 10.447127 -11.956109 2.9836626 -5.4918866 -2.9982777 -6.6310763 -0.025786605 9.984657 -15.474352 -0.9264674 -7.3605475 -4.2915163 1.5873544 -19.780659 -4.0196633 10.505651 0.73749614 14.358522 -9.597469 -9.380445 1.986032... |
56,927,982 | Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp is an amino tetrasaccharide comprised of two N-acetylated glucosamine residues, of which one is sulfated on O-6, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It ... | -6.067643 11.450375 5.7581053 -0.60648394 1.5324776 -36.826794 4.1484723 0.076161295 20.873686 8.507403 1.557758 -9.77651 -16.323654 10.384781 10.382306 -6.645735 7.9075623 -15.708943 -42.32318 20.519316 -11.932431 -26.629827 -19.455835 -9.555254 -14.654553 2.5646315 4.7147717 11.699571 0.3516506 -10.58756 3.1480525 -3... |
25,202,989 | 1,6-kestotetraose is a branched tetrasaccharide that consists of sucrose having two additional beta-fructosyl residues attached to the fructose at positions 1 and 6. It derives from a sucrose. | -0.09841393 13.161509 10.701408 -4.1074247 -2.6410794 -27.235218 0.88968486 -1.961773 18.457232 6.236412 1.9479955 -7.92829 -11.408012 11.701558 5.748338 -3.3170974 12.400554 -9.351726 -35.911663 15.852431 -5.220655 -24.508648 -17.32004 -5.7894263 -14.782685 5.7626133 3.1934633 12.180845 1.658982 -9.158562 3.3333323 -5... |
9,966 | 4-trifluoromethylbenzoic acid is a benzoic acid carrying a 4-trifluoromethyl substituent. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes. | -2.1339085 3.927459 -2.3311236 0.0042351447 1.122992 -3.7741632 -5.8415127 0.45867044 -2.9353893 3.2208536 3.8848267 -2.4916356 -1.006046 4.794513 -0.74691087 1.1675096 4.4835567 -1.2597766 -6.0079837 4.2354155 -6.7548647 -0.5203707 2.4558656 -5.0071006 -1.5281198 -1.0322534 0.34587127 3.4441102 0.7095949 -1.5974802 -2... |
86,289,868 | (3R)-3,17-dihydroxymargaric acid is a dihydroxy monocarboxylic acid that is 17-hydroxymargaric acid (17-hydroxyheptadecanoic acid) in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a l... | 0.88887364 3.61144 1.125128 -6.2551966 1.4767184 -5.188884 -0.9305692 5.0526896 -4.18232 2.9879851 2.7763367 -8.328726 -1.0083266 -2.5168097 -1.430368 -3.261728 -1.6147912 3.458681 -7.8891463 1.0040393 -5.4039216 -4.455419 -0.4433174 -11.64215 -2.1360147 6.126196 1.2414182 6.9279304 -4.7777615 -4.6587543 0.7756228 -4.0... |
122,164,847 | 12,20-dioxoleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 12,20-dioxoleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a leukotriene anion, a hydroxy monocarboxylic acid anion, a polyunsaturated fatty acid anion and an omega-oxo fatty acid anion. It ... | 5.7587376 8.563187 1.6243198 -7.3031826 -3.715222 -8.092331 -5.582268 5.4037905 -8.95198 8.127934 11.35507 -6.455838 5.8700686 1.8034201 1.293451 -6.7462726 6.0739937 5.0897803 -13.247036 4.1415195 -3.8161738 -6.404212 -3.1733382 -10.508494 -6.964165 5.31107 7.444374 13.442674 -5.87336 -7.88703 -2.7014287 -5.19058 -2.7... |
49,852,389 | (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has R-configuration, while that attached to the amino group has S-configuration. It is an enantiomer of a (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic ... | 1.0094764 3.5269675 -2.3479674 1.0453568 -1.6320155 -4.9332733 -3.4331632 0.109179854 -0.06491856 3.2886186 -0.652419 -1.3312923 -0.41960722 1.3096194 0.67321706 0.1741763 1.7792861 0.73185825 -3.3930414 3.2800655 -2.4766908 -4.159654 -2.2013907 -2.149513 -0.78814876 1.2001467 -0.38625804 2.1201878 -0.87724054 -1.68738... |
122,198,248 | (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid is a docosanoid that is (4Z,7Z,10Z,13Z,15E)-docosapentaenoic acid carrying a hydroperoxy substituent at position 17S. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic... | 5.0366344 8.936572 1.239702 -6.476956 -2.066903 -8.119501 -5.9925194 1.9813502 -10.762378 8.166258 13.866725 -8.249279 5.4330726 3.7985382 2.809317 -4.670141 6.203463 5.957338 -13.823365 4.5198617 -2.2051632 -2.9493203 -0.4565977 -10.484152 -6.106023 6.0282006 4.1046977 14.253299 -6.507313 -6.991413 -1.698071 -5.406880... |
3,477,029 | Scytalone is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 8. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin. | 1.4348794 3.5491447 -1.8629748 -1.354509 -0.8637205 -6.182596 -2.7923932 0.49631837 0.78559667 1.705394 3.5922112 -3.4601333 0.07712579 7.284954 3.3071053 0.9869096 5.290084 0.36441165 -6.626506 3.8594484 -2.395893 -4.970765 -0.9237063 -3.2666073 0.21839583 0.5183598 0.5629881 6.063445 -1.3320329 -1.0853593 -0.20511225... |
91,666,326 | (-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-15-acetoxy-5,6-epoxylathyr-12-en-3-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide and an acetate ester. | 1.1223774 3.7583303 -2.8678553 -2.5558815 -6.7211614 -5.793617 -4.176118 -1.8030026 5.7642307 6.4858904 4.7565527 -3.412398 -3.2519083 11.158967 3.0448048 -1.0965205 11.323628 -3.2628045 -13.369667 4.1092787 -0.6303613 -13.601531 -7.04749 1.6801153 -6.156822 0.29789487 0.42796987 11.339548 1.117216 -8.361195 2.4259636 ... |
70,698,362 | (25R)-Delta(4)-dafachronate is a steroid acid anion that is the conjugate base of (25R)-Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25R)-Delta(4)-dafachronic acid. | 5.8298583 6.007906 -3.4224055 -4.498327 -6.0978017 -8.395562 -5.5062437 0.14189611 -0.021291599 9.435821 8.216414 -10.37444 -0.5527314 10.947793 1.1938896 -0.41197252 6.909047 -2.4448996 -8.723761 6.5449214 -11.320581 -9.430063 -10.614715 -3.6429896 -9.718238 3.7279809 0.68491954 17.599754 -1.6442815 -7.3922133 0.14732... |
47,782 | Chrysen-2-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 2 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite and a xenoestrogen. | -2.8434992 3.807364 -2.6196601 -1.8436364 2.1115513 -7.9326444 -7.146411 4.2704277 -4.828818 2.6095831 5.7442822 -5.913316 0.94802254 8.623186 5.7288055 -1.8510425 3.706127 1.4374813 -8.982027 3.4791842 -5.2000256 -1.6074419 1.8755677 -6.150662 3.9255872 -0.9401783 -2.106815 6.714266 -3.0841098 -2.9402137 -2.8660517 -2... |
24,892,762 | 3'-phosphoadenylyl selenate is an organoselenium compound that is adenylyl selenate with the hydroxy at position 3' replaced by a phosphate group. It has a role as a mouse metabolite. It is an organoselenium compound and an adenosine bisphosphate. It derives from an adenosine. | 2.236212 14.118614 -0.12340912 0.10434227 2.3555503 -16.323845 -2.115909 9.406139 8.476579 6.750909 7.510902 -10.597379 -2.9894156 10.762228 5.2103934 -2.6183662 3.5773559 -2.442102 -22.590473 10.530953 -11.0475 -8.682481 -15.366458 -3.4255104 -11.529818 1.0473694 -3.6587412 7.8805237 -0.0466204 -8.81201 1.0348313 3.20... |
967 | Orotic acid is a pyrimidinemonocarboxylic acid that is uracil bearing a carboxy substituent at position C-6. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil. It is a conjugate acid of an orotate. | -2.36801 2.3829608 -2.4239933 0.5394951 -1.50621 -3.6499066 -0.240422 2.9393976 2.7382028 -1.6605207 -0.21777555 -3.1170924 0.7835777 5.1271706 0.01495558 -0.9760197 1.331417 1.0431273 -5.6565795 3.1523867 -2.838278 -2.8650897 -0.1923282 -3.2327676 -0.8683645 -1.828436 0.0035377294 1.8300095 -1.4173064 -2.4908779 -0.93... |
136,273,288 | Poly[d(TTC)].poly[d(GAA)] is a double-stranded DNA polynucleotide comprising in one strand a repeating sequence of two thymidine residues and and one deoxycytidine residue, with in a complementary strand a repeating sequence of one deoxyguanosine residue and two deoxyadenosine residues, all residues in each strand bein... | 20.613258 55.025574 -9.854965 2.3016987 9.950117 -57.439445 -12.146605 38.98751 36.156128 20.90237 25.713484 -39.67686 -5.250187 57.83389 10.642229 -7.737517 22.399715 -0.25806704 -88.93041 43.343765 -31.735014 -37.319107 -51.25623 -17.551489 -39.41346 0.8485048 -10.046323 38.829044 -4.65891 -35.197502 2.6239707 10.033... |
54,706,667 | 1,4-dihydroxy-2-naphthoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-2-naphthoic acid. It has a role as an Escherichia coli metabolite. It derives from a 2-naphthoate. It is a conjugate base of a 1,4-dihydroxy-2-naphthoic acid. | -1.6637383 3.1742377 -1.8727262 -2.3124337 -0.49424717 -5.779229 -3.8223336 3.0938025 -0.9141155 1.1928244 3.5050876 -4.36338 -0.3332782 4.9646597 3.729382 -0.9336243 3.2531776 0.055073924 -6.6739354 2.8673851 -3.1434822 -3.4882863 0.64210695 -4.686784 1.4343041 -0.9453657 -0.17906044 4.0993786 -1.8360335 -2.9323144 -1... |
91,482 | 2-hydroxyphenylalanine is a phenylalanine derivative that is phenylalanine carrying a hydroxy substituent at position 2 on the benzene ring. It is a phenylalanine derivative, a member of phenols and a non-proteinogenic alpha-amino acid. | -1.3729688 2.7501004 -1.3358964 -2.6414804 0.2069835 -4.6239557 -2.1878235 2.2649174 -2.657131 0.96161073 3.073594 -4.38936 0.973501 2.659398 1.3045335 -1.3198624 0.51484746 0.31115097 -6.9191985 3.2517846 -3.5281746 -2.9266903 -0.75527036 -3.9869208 0.43846217 0.17490473 -0.2609613 2.6544685 -1.6598984 -2.8191743 -0.5... |
131,708,342 | N-[(3R)-jasmonyl]-L-isoleucinate is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(3R)-jasmonyl]-L-isoleucine; major species at pH 7.3. It is a conjugate base of a N-[(3R)-jasmonyl]-L-isoleucine. | 2.3022957 5.330243 0.07638591 -4.9147496 -3.2676008 -5.418394 -4.707206 -0.3206409 -6.436521 4.3737707 7.9002275 -7.4808354 1.2931774 2.4165573 -1.3312455 -2.7328653 2.3868613 0.84626466 -7.3416905 3.8704824 -6.789786 -5.828535 -2.7106311 -5.7197084 -4.5202 4.355878 2.4083498 9.135767 -1.154989 -5.4941483 0.84036386 -6... |
71,581,026 | Alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It i... | -2.110064 21.134565 0.63547975 -22.425154 -7.9760933 -40.96452 -2.6257327 12.603371 11.549738 27.206064 17.274061 -20.155767 0.21667238 19.004166 18.173468 -21.867382 21.355232 -11.601102 -70.20623 5.719077 -9.7967 -39.282463 -30.540388 -30.74419 -25.98794 0.84766984 11.235128 51.505905 -10.79679 -26.704224 -0.22502361... |
447,989 | (5S)-5-(carboxymethyl)-L-proline is a L-proline derivative that is L-proline substituted at position 5 by a carboxymethyl group. It has a role as a metabolite. It is a dicarboxylic acid and a L-proline derivative. It is a conjugate acid of a (5S)-5-(carboxymethyl)-L-proline(1-). | 0.664793 1.9231883 -1.6211917 -1.1459161 -1.7161515 -3.6829894 -0.4651801 0.17996113 -0.662874 1.0872 -0.82083744 -2.1603117 -0.6748959 -0.16823062 -1.1607647 -0.1036795 2.29785 0.16060469 -2.67083 3.141873 -2.5942793 -2.249274 -1.9225839 -3.460378 -1.9447306 1.3117802 0.57632476 2.8856392 -1.4901942 -1.5871674 -0.6915... |
90,659,833 | 3-aminopropyl N-acetyl-6-O-sulfonato-beta-D-glucosaminide is the organosulfate oxoanion that is N-acetylated 6-O-sulfonato-beta-D-glucosamine linked glycosidically to a 3-aminopropyl group. It is a conjugate base of a 3-aminopropyl N-acetyl-6-O-sulfo-beta-D-glucosaminide. | -2.0262194 3.2200866 0.6937432 -0.91170424 2.5117688 -12.3010435 -0.38913125 2.3730638 5.201926 3.698273 2.6672971 -4.2988753 -5.2169366 1.6386994 2.5880857 -3.2262661 0.623933 -4.1673126 -14.828001 6.2284365 -5.9621277 -9.442749 -6.5588984 -5.395847 -4.182761 0.8965769 1.1676569 5.136819 -2.6087148 -4.515472 -0.016422... |
53,262,374 | Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-D-GlcpNAc is a amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide. | -4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.083271 6.551408 0.10824731 -6.4861226 -11.610264 6.0927653 6.2101192 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366785 -15.0478115 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963479 -8.537881 3.5201423 ... |
71,627,306 | Trans-2-docosenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-docosenoyl-CoA. It is a conjugate base of a trans-2-docosenoyl-CoA. | 10.760397 21.472406 8.110981 -13.540461 8.374357 -26.447586 -6.7883453 20.29859 0.22664514 15.855626 22.268646 -19.40639 0.4828261 4.33776 4.4202375 -14.102653 3.4919913 4.5855837 -36.590237 10.382495 -24.501276 -19.691483 -17.243727 -27.218987 -18.647736 14.332728 4.890561 23.887764 -13.212788 -18.565868 -0.21127035 -... |
71,627,149 | Bastadin 5 is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol. | -7.091839 3.4899592 -14.546185 1.1200693 -4.6648817 -10.513457 -8.009256 6.2201953 -5.4244895 3.5378797 2.276855 -17.504507 0.63975304 23.837242 9.77791 5.6949883 13.825624 3.09327 -25.119238 6.363793 -16.567701 -5.2849436 -0.016289257 -12.808822 0.8334025 1.7093793 -10.477994 21.882692 -3.2151175 -2.0982778 -2.7618597... |
91,825,747 | (25R)-3beta,4beta-dihydroxycholest-5-en-26-oate(1-) is a steroid acid anion that is the conjugate base of (25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a (25R)-3beta,... | 5.439609 4.8084507 -0.9758333 -5.3246913 -5.433294 -9.580733 -5.3703628 0.572638 2.076079 9.540325 5.8156962 -9.268054 -1.9430257 10.062184 1.5891037 0.7437698 6.685193 -3.6384857 -10.356438 6.734925 -11.056409 -12.132221 -10.39205 -4.5560975 -10.466401 4.89076 2.4469829 17.000221 -1.4640944 -7.547255 1.4206467 0.14078... |
124,202,376 | N-[(2S)-2-amino-2-carboxyethyl]-L-glutamate(2-) is a tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the secondary amino group of N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate ... | 1.6862885 2.6908276 1.8179512 -5.04875 -3.261647 -6.1407237 -1.2303792 3.6465416 -2.2557597 2.3420866 3.7118547 -4.835368 0.4105022 -2.3529434 -3.131465 -3.9741106 -3.2484388 -0.20510322 -3.8315952 1.8520296 -7.0856695 -5.773465 -5.106195 -5.458085 -2.2589166 4.0358706 2.0062027 2.3297212 -2.34709 -5.1700573 -1.9670365... |
131,953,112 | All-trans-4-oxo-18-hydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid carrying an oxo substituent at position 4 and a hydroxy substituent at position 18. It is a retinoid, an enone, a hydroxy monocarboxylic acid and an oxo monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a... | 5.080986 5.5755825 0.2827151 -6.111907 -6.265137 -5.6665006 -7.084948 0.48983842 -4.0708275 6.9032135 13.403207 -6.9306355 5.5566025 8.099494 4.1247826 -5.449164 8.9547825 -0.57975906 -11.107094 4.054513 -1.0624264 -8.507686 -4.0683312 -7.788627 -7.0473976 1.0943843 6.291441 15.985668 -3.4613605 -8.472802 -1.3636322 0.... |
92,136,176 | Luxol fast blue MBS (acid form) is a metallophthalocyanine consisting of a phthalocyanine-disulfonic acid bound to a central copper atom. Used in the form of an arylguanidinium salt as a histological dye. It has a role as a fluorochrome and a histological dye. It is a member of metallophthalocyanines, an arenesulfonic ... | -1.0981474 18.690788 -9.856495 -6.731802 3.8175359 -14.5481 -21.579548 7.241863 -7.6758785 10.030601 18.342617 -17.191423 -1.7241106 25.552952 12.667617 -12.303256 6.5327053 3.4637837 -24.944878 8.292323 -11.480687 -1.5143056 2.0758598 -10.42076 -3.0224829 -2.8120732 -5.889033 10.93749 -6.7992883 -6.5072527 -5.7307415 ... |
444,941 | Alpha-ribazole 5'-phosphate is a ribose monophosphate, a 1-ribosylbenzimidazole and a dimethylbenzimidazole. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an alpha-ribazole. It is a conjugate acid of an alpha-ribazole 5'-phosphate(2-). | 2.0756285 9.308121 -1.0841419 -2.0047586 1.7467847 -10.852448 -3.2915692 5.499133 5.6508822 3.371586 6.3441176 -9.853094 -2.7789931 12.560839 3.6674376 -2.5248582 5.1809177 -2.287806 -17.787989 8.139093 -5.3398256 -7.812239 -8.153037 -3.2108512 -6.0207562 1.7230241 -1.0152148 6.522283 -1.1678542 -6.84698 1.4361795 1.65... |
162,861 | Alkali Blue G is an aminobenzenesulfonic acid that is 2-aminobenzenesulfonic acid in which one of the amino hydrogens is replaced by a 4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl} group. It has a role as a fluorochrome and a histological dye. It is an imine, an aminobenzenesulfonic ac... | -1.8540432 12.285942 -10.825592 -3.8674016 4.4089403 -15.707029 -16.705421 5.9644556 -10.06415 11.261462 12.190622 -12.840361 1.44404 13.51829 12.992535 -5.5444045 4.490409 0.58162534 -18.829184 7.146334 -10.739356 -4.876733 0.37903407 -7.6550307 5.042636 -1.5516561 -3.4545999 12.214249 -4.6770964 -12.97475 -4.719427 -... |
131,708,302 | Ala-Arg-Gly-Tyr-Ser-Ser-Phe-Ile-Tyr-Trp-Phe-Phe-Asp-Phe is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-isoleucine, L-tyrosine, L-trytophan, L-phenylalanine, L-phenylalanine, L-aspartic acid and L-phenylalanine joined in sequence by peptide linkages. | -9.358056 28.51415 5.206413 -45.715786 6.6331854 -51.768784 -21.260183 19.64959 -33.588123 9.610627 31.54595 -33.813133 7.330005 0.49056953 7.295274 -22.966162 0.95803094 -0.028065033 -43.005592 25.619549 -42.49608 -21.17774 -11.036843 -40.74533 -7.4682083 6.323409 21.375523 26.010103 -20.951933 -35.395065 -4.86367 -22... |
5,460,299 | L-glutamate(1-) is an alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is a glutamate(1-) and a polar amino... | 0.9955759 1.139973 1.9805577 -3.4525814 -1.9131445 -4.652036 -0.33864832 2.2039669 -1.3088378 1.7184042 3.029142 -3.0480297 -0.35540527 -2.1476321 -2.3132076 -2.97028 -2.4223895 0.10075 -1.4327579 0.552778 -5.0129614 -3.7138898 -3.491062 -3.8929107 -0.43866855 2.576556 2.0415616 1.378092 -0.66899526 -3.451387 -1.960842... |
86,289,767 | Mbas#10 is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside and a monocarboxylic acid. It derives from an ascr#10 and an (8R... | 1.0132027 3.3626068 -0.6471212 -4.5470366 -3.35054 -9.986489 -2.1812797 2.0323727 1.120264 3.8603969 3.7414372 -5.625373 -0.39800093 3.2418606 0.26536322 -2.0427532 3.0112882 -2.202976 -14.127161 5.235708 -4.4133983 -8.052207 -4.5801105 -7.955125 -6.6890607 1.0755836 2.6836646 11.379375 -2.3673122 -5.3105435 0.62839085... |
50,909,801 | Alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched amino hexasaccharide comprising two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is a glucosamine oligosaccharide and an amino hexasacchari... | -6.4011364 17.02956 8.788145 -0.99760795 1.3576465 -46.60119 5.4856663 -2.2953963 28.824747 9.571271 -2.298417 -11.443148 -24.613459 19.264973 13.129145 -5.556328 13.661728 -20.23157 -57.859505 26.619438 -14.121247 -35.38098 -25.367252 -10.32165 -22.123774 6.0457983 4.086857 14.3786745 4.6252193 -13.422526 5.8840947 -3... |
71,581,097 | (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA. It is a conjugate base of a (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA. | 11.165245 26.019068 8.059744 -11.943723 4.306713 -27.804419 -9.874763 15.452345 -4.472819 20.353643 29.557442 -17.73497 3.0518875 8.756599 7.948327 -13.342649 10.76929 5.159236 -39.623535 14.0962515 -20.090216 -18.879044 -17.05391 -22.684223 -21.19855 12.231569 6.313544 26.840378 -11.688032 -20.081867 -1.5796653 -8.395... |
25,203,168 | (4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine is a L-glutamine derivative obtained by formal condensation of the side-chain carboxy group of L-glutamine with one of the amino groups of 2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethan-1-amine. It has a role as a bacterial metabolite. It... | -1.1983023 6.102942 -0.99682796 -7.273054 3.8386467 -6.8060317 -6.3871064 7.323162 -4.8025804 3.3558235 4.4552627 -8.904203 1.3652115 2.4526813 1.1439878 -4.713842 1.1959981 0.8881465 -11.843264 4.5621877 -7.4583344 -7.269768 -4.529749 -11.102598 -1.2521358 4.034004 1.6238288 7.4071565 -6.122193 -7.0889764 -0.855838 -2... |
5,283,327 | Oct-5-enal is a monounsaturated fatty aldehyde that is octanal which has undergone formal dehydrogenation to give a double bond between positions 5 and 6. It is a monounsaturated fatty aldehyde and a volatile organic compound. | 0.6858118 2.7977512 0.22473401 -1.6126513 -0.9845502 -1.3246644 -2.0325725 0.94307286 -3.9700315 3.7391648 4.450406 -2.198832 1.9941652 1.5544233 0.72913325 -1.8390733 2.4199357 2.6625397 -4.817183 0.53859276 -0.6167182 -0.71065235 0.09253383 -2.8161829 -2.3447583 1.8583689 0.5660309 5.0105257 -1.3794 -2.774755 0.03928... |
72,193,731 | Decanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of decanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of a decanedioyl-CoA. | 8.637412 20.058477 7.1160874 -10.113214 5.994125 -25.437096 -4.408977 18.121986 4.4573154 13.951908 17.304344 -14.823189 -2.0501842 5.3374257 4.0876627 -13.260443 4.334174 0.43906364 -31.730875 11.29491 -23.466784 -19.590773 -19.420206 -19.786964 -16.869722 10.568656 5.132792 18.53356 -9.604198 -17.113056 -2.5150764 -5... |
6,483,057 | 2-arachidonyl glyceryl ether is a monoalkylglycerol that is glycerol which is substituted by a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl group at position 2. It is a monoalkylglycerol, an endocannabinoid and a 2-alkylglycerol. | 2.727255 8.394645 3.6116414 -7.907331 -0.8083706 -5.6240015 -6.2880206 1.3936185 -9.40678 7.115368 13.10474 -7.279581 2.7764988 1.2490827 1.1407758 -2.7859213 3.8372145 6.4680223 -13.095455 2.3823912 -2.1615672 -1.5224609 0.30425978 -11.274102 -4.7575045 5.8844047 1.2603074 12.43913 -4.919667 -5.9808345 1.5667404 -6.48... |
8,076 | 2-ethoxyethanol is a hydroxyether that is the ethyl ether derivative of ethylene glycol. It has a role as a protic solvent and a teratogenic agent. It is a hydroxyether and a primary alcohol. It derives from an ethylene glycol. | 0.6957505 1.5095538 1.0209265 -1.6190377 0.3206012 0.52088 -0.98161143 0.05781953 -1.4134676 1.5047196 2.1198196 -1.8085461 -0.39484933 0.95301545 -0.38326663 -1.2352057 0.32133704 0.008961737 -2.3482628 1.039779 -1.3801566 -0.7245134 -0.6977976 -2.178636 -1.349963 0.37399703 -0.21426105 2.4004211 -1.3902657 -1.4971455... |
5,319,925 | Cudraflavone B is an extended flavonoid that consists of a pyranochromane skeleton that is 2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, a 2,4-dihydroxyphenyl group at position 8, a hydroxy group at position 5 and a prenyl group at position 7. Isolated from Morus alba and Morus sp... | -2.0632565 1.2723215 -4.0844555 -3.105266 -2.5495327 -8.868703 -6.133175 3.9821935 0.69026923 4.057322 10.277811 -11.117596 0.5909515 15.566175 10.691096 -3.5356758 9.580357 -0.6610299 -16.680162 1.6614926 -3.8814828 -11.618654 -1.5120002 -5.80655 1.9635403 -1.4312162 -0.5881139 13.606061 -2.88157 -5.0318856 -0.9338539... |
13,847,803 | 12-(octadecanoyloxy)octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester, a monocarboxylic acid and a 12-hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is a co... | 3.3845081 5.4503107 2.2868822 -12.157311 3.4733648 -7.874955 -3.8323696 10.061119 -9.366965 4.745961 7.9711394 -15.209324 1.9352658 -6.224282 -3.8348172 -7.60672 -2.7339182 9.041321 -13.511528 -1.451819 -9.01709 -5.4425793 1.4427646 -21.930262 -2.9286988 12.619046 0.6735217 13.311184 -10.234413 -9.116902 1.2588003 -8.0... |
70,698,319 | Salvianin(2-) is a dicarboxylic acid anion obtained by deprotonation of the two carboxy groups and the 7-hydroxy group of salvianin. It is a conjugate base of a salvianin. | -0.9984069 15.656107 4.0240083 -8.195317 -0.877111 -34.59628 -9.275117 7.9311357 6.408201 6.8829603 14.89978 -17.310072 -2.601634 16.83493 11.628108 -6.7890143 11.291801 -3.0882769 -39.397545 18.109133 -12.868436 -21.806553 -7.8904138 -18.93718 -8.144665 2.5428433 3.0706139 20.81674 -4.9892025 -13.77159 -2.2019827 -6.7... |
118,987,302 | 6-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metab... | -1.7168001 6.414554 -5.4207797 2.6551301 -1.5603979 -3.4387298 -3.8592036 0.4718715 1.7041304 1.6310208 -1.0869297 -3.9430957 -0.33640125 4.9505687 -0.99230736 -0.11218409 1.8796836 1.8331441 -7.0111103 3.389472 -2.3524415 -2.8179672 -3.5183372 -0.97737896 -3.1924496 1.4991271 -1.6572399 1.1392065 -0.98338646 -3.638563... |
6,440,510 | (R,R)-asenapine maleate is a maleate salt obtained by combining equimolar amounts of (R,R)-asenapine and maleic acid. It contains a (R,R)-asenapine(1+). It is an enantiomer of a (S,S)-asenapine maleate. | -0.55025274 5.268953 -2.6867254 -3.0861154 0.18687779 -10.246158 -9.303983 2.3766375 -4.1703753 1.617899 8.032382 -7.608875 0.61260504 8.463 4.512221 -0.038456976 5.4368744 1.6341567 -10.412228 7.516086 -4.9348683 -3.5953524 -1.993982 -9.910961 -1.8820226 1.1538476 0.30204585 12.478369 -1.8252223 -5.989014 -0.5653391 -... |
71,464,668 | Ile-Leu-Val-Tyr is a tetrapeptide composed of L-isoleucine, L-leucine, L-valine and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-isoleucine, a L-leucine, a L-valine and a L-tyrosine. | -1.2299356 5.777918 -0.35413107 -12.549302 -3.3564188 -14.022037 -3.1465259 2.3258238 -8.102096 0.28595287 8.437763 -14.098142 2.2527308 1.6612793 -0.9381515 -4.935082 -1.954366 -2.9253356 -12.549037 6.248381 -13.340841 -7.779575 -2.2102177 -10.425423 -5.1233687 0.6268616 5.0861297 9.074082 -5.4901633 -8.210609 2.32157... |
134,716,707 | 7-deoxyloganetic alcohol is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a hydroxymethyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has a role as a plant metabolite. It is a cyclopentapyran... | 0.1379532 3.160249 0.20952965 -1.2836733 -0.67761254 -5.0813856 -3.8744361 -0.90402555 2.1331205 3.4114046 -0.3558184 -1.5146135 -2.055333 5.3717113 1.2573705 0.5739071 3.6836984 -1.6004474 -6.0031166 3.8640177 -2.5974703 -5.3171196 -5.2110915 -2.6235151 -3.5515153 1.5699517 0.9482545 5.365335 0.22191869 -2.605737 1.61... |
47,326 | Fenpropathrin is a cyclopropanecarboxylate ester obtained by formal condensation between 2,2,3,3-tetramethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an aromatic ether and a cyclopropanecarboxy... | -2.925645 4.2828403 -0.72506803 -3.1484885 -1.689792 -6.2698803 -6.5764756 0.47832978 -2.4059205 1.8519142 7.702529 -5.651296 0.55111426 5.790899 2.6110775 -2.7099166 5.305548 0.22102076 -12.1326275 4.464885 -2.01521 -3.5121403 0.110724784 -5.6106324 -2.1240103 -1.2656728 -2.1551375 9.958045 -2.3968549 -8.097175 -0.289... |
6,041 | Phenylephrine is a member of the class of the class of phenylethanolamines that is (1R)-2-(methylamino)-1-phenylethan-1-ol carrying an additional hydroxy substituent at position 3 on the phenyl ring. It has a role as an alpha-adrenergic agonist, a cardiotonic drug, a mydriatic agent, a protective agent, a vasoconstrict... | -2.0941825 2.6405725 -0.28883168 -2.6302454 1.2755936 -2.959421 -3.6056004 1.459962 -3.7713418 0.83404326 4.4253674 -3.5288463 1.2045894 2.6030571 2.9006402 -0.0135069415 0.13849354 -0.35778767 -6.0326734 2.4896865 -2.9471729 -3.5642488 -0.4030706 -3.912522 -0.3597562 0.76968646 0.80743796 3.415439 -1.69777 -3.2104464 ... |
9,860,484 | Ytterbium(III) chloride is the trichloride salt of ytterbium(III). It has a role as a NMR shift reagent. It contains a ytterbium(3+). | 0.63528246 0.72184503 0.028423205 -0.2233255 0.37532234 1.5910192 -0.33653194 -0.36968902 -0.92323005 0.08370934 1.6244755 -0.91945654 -1.064858 1.4218931 1.0877078 -0.84677255 -0.00088895485 0.04903598 -1.0970502 0.70552325 -0.2536458 0.54330164 -0.04067927 0.9612844 0.53436804 0.43493003 -1.57475 -0.429545 0.52207077... |
86,583,449 | 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 32:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a phosphatidylethanolamine 32:1 zwitterion and a ... | 6.465183 11.501568 5.8535104 -12.413179 4.1574426 -10.3063 -5.907526 11.430643 -7.4876347 7.7636924 13.824451 -12.456184 3.4137387 -5.316618 -2.6360924 -8.695956 -1.0558918 11.490066 -17.417723 -0.34967196 -10.6383095 -6.1601467 -1.221856 -21.294827 -6.862443 12.13732 0.20505992 16.682735 -11.819158 -10.9027405 0.93039... |
20,843,328 | (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid is an octadecanoid that is (9Z,11Z,15Z)-octadecatrienoic acid having an epoxy group located across positions 12 and 13. It is an octadecanoid, a long-chain fatty acid, a polyunsaturated fatty acid and an epoxy fatty acid. It is a conjugate acid of a (9Z,11Z,13S,15Z)-12,... | 3.1095788 6.125438 -0.031186856 -3.7799046 -1.251075 -4.3115516 -3.841124 3.1525483 -6.389035 6.1916137 7.443968 -6.4173965 2.838502 2.491331 1.0906109 -4.899064 3.592798 4.69616 -9.217486 2.0504973 -2.322131 -2.8427393 -1.3075283 -7.755311 -4.0956573 5.0904465 2.385157 8.992373 -3.4931805 -5.5515356 0.30108812 -4.2380... |
135,398,654 | Sapropterin is a tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one in which a hydrogen at position 6 is substituted by a 1,2-dihydroxypropyl group (6R,1'R,2'S-enantiomer). It has a role as a coenzyme, a diagnostic agent, a human metabolite and a cofactor. | -2.379008 6.147561 -3.364093 1.2833072 -2.219709 -5.032007 -2.8461514 0.89827716 0.31965214 -0.6893278 1.4737486 -5.741295 -0.32428676 5.7017827 -1.1151295 0.9060379 0.09740296 0.7637113 -9.879974 3.423594 -5.7011237 -4.271322 -2.641221 -3.5979445 -4.471187 1.386743 -0.2284815 2.2375696 -0.09587467 -2.7206597 1.3287092... |
6,438,345 | Thiazole orange is a cyanine dye comprising the thiazole orange cation [1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium] with the p-tosylate counterion. It has a role as a fluorochrome. It contains a thiazole orange cation. | -0.6036198 8.881856 -5.3590746 -3.1045232 4.3472733 -10.941989 -12.902974 5.2046337 -8.707332 5.8212633 11.460874 -9.837748 1.8669301 16.769077 8.373025 -7.1858077 2.7887037 2.2857912 -12.567147 6.1957293 -6.7118597 -0.8401627 -0.15310538 -7.501141 1.789512 -1.7647405 -2.406812 9.353965 -5.271339 -9.870042 -4.365861 -2... |
14,466,152 | Tatridin A is a germacrane sesquiterpenoid in which the 10-membered ring contains one E- and one Z- double bond and is fused to a 3-methylenedihydrofuran-2(3H)-one moiety. It has been isolated from Artemesia arbuscala, Anthemis altissima and Tanacetum vulgare. It has a role as a metabolite. It is an organic heterobicyc... | 2.7380385 6.912471 -4.1453876 -0.2501214 -3.3403928 -3.863334 -6.4299626 1.4454229 2.6878018 6.591081 0.63304913 -3.5466578 0.15005457 13.462877 2.130426 -0.64439535 7.7890906 -2.1652336 -9.262038 6.267903 -3.5758886 -7.5483127 -6.2728653 -1.6870724 -4.277314 1.0015012 1.4138258 8.639147 1.4597284 -2.7514374 1.5487407 ... |
6,992,930 | Met-Gly is a dipeptide formed from L-methionine and glycine residues. It has a role as a metabolite. It derives from a L-methionine and a glycine. | -0.37346476 1.7492033 -0.23453115 -3.2938929 1.6019971 -4.727393 -0.8099297 1.9871572 -2.6452758 1.9906374 1.7184694 -4.678798 0.7320936 -1.356884 -0.44078517 -2.257032 0.03210351 -1.6987022 -5.4442406 3.450706 -4.227848 -3.8397512 -2.7335327 -6.047793 -1.5107089 3.697276 2.2822742 3.2427368 -2.914918 -5.2879734 -1.108... |
53,480,960 | 2-[(9Z)-hexadecenoyl]glycerol is a monoacylglycerol 16:1 in which the acyl group specified at position 2 is 9Z)-hexadecenoyl. It derives from a palmitoleic acid. | 1.0439895 5.482176 3.5747745 -7.641426 -0.30179775 -5.9007134 -3.5003078 3.649947 -4.6594048 3.902107 6.685012 -6.690778 0.9593644 -1.9199116 -1.1525595 -3.1464741 1.1435548 4.8870935 -10.157435 0.9511373 -3.9056358 -2.6904132 0.2878257 -10.496741 -2.3460371 5.0110216 0.73952043 8.479187 -4.5902534 -5.603423 1.4744097 ... |
247 | Glycine betaine is the amino acid betaine derived from glycine. It has a role as a fundamental metabolite. It is an amino-acid betaine and a glycine derivative. It is a conjugate base of a N,N,N-trimethylglycinium. | 0.3808901 -0.56231534 0.07449995 -1.212511 1.7909199 -1.790688 -0.2775373 0.28506666 -1.8015255 1.2078784 2.3394127 -2.2016172 0.5123078 3.075277 -0.015245885 -1.9672277 -1.580301 -1.0075176 -4.4727407 0.918842 -1.1388273 -3.6536827 -1.258781 -0.94464797 -1.5894649 2.3792303 -0.20118208 3.0473294 -0.17286795 -3.8464906... |
6,454,902 | Allolactose is a glycosylglucose consisting of galactose and glucose units linked through a 1-6 glycosidic linkage. It has a role as an Escherichia coli metabolite. | -1.4374859 6.573245 3.9174402 0.4244218 0.8858209 -17.233475 1.5534585 -0.8578303 10.702007 3.0443606 -1.4710854 -5.0317535 -7.988377 6.8271456 3.8830383 -1.3760723 4.33039 -6.55914 -20.563519 9.076386 -4.3029375 -12.541453 -8.776035 -4.339678 -8.220132 2.6491082 1.5448529 4.2589564 1.7237074 -4.840096 1.367829 -0.6607... |
10,073,682 | Guangsangon L is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and 2,4-dihydroxybenzaldehyde moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of M... | -1.482702 5.9204116 -3.8376596 -4.6762104 0.6733092 -11.734818 -7.6423154 4.726794 -2.4838712 4.9896226 9.721483 -10.610215 3.8141992 17.62538 10.512884 0.8144347 9.987629 1.2467141 -16.635399 8.711087 -6.403955 -10.188244 -0.11246087 -11.57512 2.0111363 0.4787499 2.00904 14.674873 -4.040106 -3.3942542 -0.6180874 -3.09... |
86,289,339 | Licodione(1-) is a phenolate anion obtained by deprotonation of the 4'-hydroxy group of licodione. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a licodione. | -1.4169991 3.6435852 -1.3318664 -4.5180116 1.0607605 -9.025693 -4.4390855 4.805905 -3.1353686 2.5444617 5.3999724 -7.2491913 1.7829628 4.5216074 3.9739678 -1.5407095 3.252853 1.6391004 -8.511325 3.2317433 -3.8590796 -5.4575777 0.57481545 -8.187007 2.7352614 -0.30225515 0.28009865 7.157753 -3.0340912 -4.4066315 -2.17257... |
5,280,884 | Prostaglandin J2 is a member of the class of prostaglandins J that consists of prosta-5,9,13-trien-1-oic acid substituted by an oxo group at position 11 and a hydroxy group at position 15 (the 5Z,13E,15S stereoisomer). It has a role as a human metabolite. It derives from a prostaglandin D2. It is a conjugate acid of a ... | 1.9777209 8.067727 -1.6774676 -3.3887498 -1.1322974 -6.7409954 -5.794458 2.9993978 -5.5011854 7.158002 5.577737 -6.242379 1.4871628 4.604964 2.6996567 -2.7018542 4.2790117 3.0812747 -12.092386 3.6603403 -4.384799 -7.094227 -1.7990394 -7.7526674 -3.6943798 5.7585397 2.314575 10.329903 -3.0239477 -7.154689 -0.9977144 -5.... |
3,084,169 | Phosphonic acid is a phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two hydroxy groups and via a double bond to an oxygen. The parent of the class of phosphonic acids. It has a role as a fungicide. It is a member of phosphonic acids and a p... | -0.053059235 0.9084005 -0.021208465 0.1334454 -1.4736834 -0.9078332 0.3390534 0.2549897 -0.50953054 1.2662444 1.3661788 -0.9777707 0.67494154 -0.13416614 0.40552327 -0.6729769 0.032860585 -0.37792936 -1.9986757 1.4046803 -1.1981891 -0.75683254 -0.9420287 -0.5193501 -1.1840825 0.60491955 -0.4479022 0.7276172 -0.4574319 ... |
9,916,153 | YW3548 is a terpene lactone that is obtained from Codinea simplex and acts as an inhibitor of glycerophosphoinositol biosynthesis. It has a role as a fungal metabolite and a glycerophosphoinositol synthesis inhibitor. It is a terpene lactone, a tertiary alcohol and an olefinic compound. | 4.5746 5.797909 -1.8624176 -3.8422577 -9.772808 -7.826205 -5.952946 0.7303186 3.9836822 12.132834 5.3799176 -7.898847 -0.16434827 15.87734 2.119083 0.5502433 14.7727165 -4.953423 -18.00615 7.8864846 -8.190105 -15.373525 -10.728007 -4.932121 -12.106588 1.1658272 2.704852 19.626884 -2.6332586 -8.512393 3.664929 -3.380229... |
6,023,583 | Pyrifenox is an oxime O-ether that is the O-methyloxime of 2',4'-dichloro-2-(3-pyridyl)acetophenone. A fungicide used for control of powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichl... | -3.5230417 3.2811646 -3.3872032 -2.7848442 2.1282022 -4.773055 -8.866065 1.0865346 -3.0141497 1.2547395 4.812695 -5.943854 1.575083 5.1924157 3.187679 0.13498586 1.3136214 0.49612698 -10.203186 4.6326 -5.240996 -1.1468441 0.97649086 -6.0389113 -0.13718276 -0.47021216 -2.365571 6.8689938 -2.6592588 -4.9645567 -2.1251376... |
46,926,266 | Nocardicin A(1-) is an alpha-amino-acid anion that is the conjugate base of nocardicin A, arising from deprotonation of the carboxy groups and protonation of the amino group. It is a conjugate base of a nocardicin A. It is a conjugate acid of a nocardicin A(2-). | -2.8373415 4.3953824 -2.348171 -6.287328 -0.7219233 -14.433239 -5.9184556 4.767156 -6.9115005 6.0923615 8.900107 -11.632574 0.66340256 0.6618662 0.5296349 -1.8746746 -0.57331645 1.1317403 -10.993476 6.381443 -11.766541 -7.9015026 -5.7247744 -14.001838 0.48238057 1.6176376 2.5286615 10.06759 -6.075322 -8.753853 -2.60684... |
129,626,623 | 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoate is a trihydroxyicosatrienoate that is the conjugate base of 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid. | 3.0010438 9.628763 1.545932 -6.6624727 -3.2123764 -7.857388 -6.3184447 3.395913 -8.240814 5.6725783 9.694782 -7.8048573 2.0514674 2.3274372 0.9702488 -3.4902873 2.3061936 3.508803 -13.030615 3.2443876 -5.7999587 -5.0738363 -1.2831092 -10.363372 -5.790747 7.015524 4.1093493 10.843689 -5.7303886 -7.4470577 -0.32016966 -6... |
11,178,395 | Leucosesterterpenone is a sesterterpenoid isolated from Leucosceptrum canum. It has been shown to exhibit anti-angiogenic and inhibitory activity against prolyl endopeptidase ( EC 3.4.21.26 ). It has a role as a metabolite, an angiogenesis inhibitor and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a sestert... | 0.69282025 6.0071115 -3.8269885 -3.6687167 -8.017132 -8.015054 -6.050282 -0.104911804 4.893889 8.414915 4.1788635 -6.0799894 -2.1567347 13.135262 2.5207403 -1.0586963 9.932687 -3.4184034 -15.979733 7.2679615 -5.1497793 -14.630673 -9.816728 -0.9888533 -6.7094297 1.3627992 0.2450425 12.651709 -0.0752323 -7.930141 2.17378... |
23,667,548 | Sodium ascorbate is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ascorbic acid by a sodium ion. It has a role as a water-soluble vitamin, a vitamin C, a food antioxidant, a flour treatment agent, a coenzyme, a plant metabolite, a human metabolite, a Daphnia magna metab... | -1.26805 4.391103 -0.52629393 -1.9937162 -3.4978433 -4.326562 -1.3378782 1.3261282 1.432937 0.9576368 2.7623072 -3.4321346 -0.978299 3.557253 0.51212746 -1.4810219 1.6287682 -0.0148970485 -7.9279327 2.2749372 -2.2995462 -4.265082 -2.9420662 -1.5993336 -1.8266157 -0.008046009 1.051818 3.137714 -0.44454005 -2.2981894 1.1... |
77,093 | 2,4,6-trihydroxybenzophenone is a benzenetriol that is benzophenone in which one of the phenyl groups is substituted at by hydroxy groups at positions 2, 4, and 6. It is a benzenetriol and a hydroxybenzophenone. It is a conjugate acid of a 2,4,6-trihydroxybenzophenone(1-). | -1.8315392 2.832503 -1.2982317 -3.5429122 0.783658 -7.468848 -3.7383826 2.7111151 -2.9468555 1.3475549 5.1303377 -5.2333455 1.8803614 5.699812 5.440474 -0.26410493 3.6269617 0.8417929 -7.826894 3.6081388 -2.8549504 -3.7594094 1.669576 -5.8860955 2.6666627 -1.2997789 0.05605942 5.693731 -2.1252413 -2.8253617 -1.9062806 ... |
135,563,705 | 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one(1-) is an organic anion resulting from the deprotonation of the 3-hydroxy group of 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one; major microspecies at pH 7.3. It is a conjugate base of a 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one. | -1.2925631 4.3446927 -4.358761 -2.7615285 -1.3830318 -5.8570924 -4.114032 2.5125465 2.2771475 1.5396692 6.940396 -8.0634365 0.5359113 12.071064 6.625642 -0.5050847 7.2274604 -0.43236983 -12.8791065 3.2656388 -2.0068598 -8.230396 0.38958624 -2.9986055 1.8754796 -0.891773 0.42922708 8.765094 -2.091404 -3.113734 -1.691552... |
70,698,367 | Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-GlcpNAc6S is a linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-D-glucosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and ... | -5.2745237 10.932016 3.8804162 -2.7428448 -3.29114 -30.28015 2.306596 -0.27557635 13.963449 7.215083 4.5115542 -8.251007 -11.664866 5.7878065 6.5701075 -2.5813262 6.9893007 -11.433433 -33.266407 17.524263 -10.89883 -25.096823 -16.242031 -9.090806 -9.47328 2.9818418 6.378262 11.325874 -0.7551414 -10.820544 3.535619 -6.8... |
42,607,457 | 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid. It is a ta... | 6.851799 13.256682 4.273873 -12.062118 5.671936 -11.347502 -7.223124 11.32851 -9.493157 8.217351 13.930611 -14.302429 3.8900657 -3.5097246 -2.675837 -6.898718 0.12945284 12.918919 -21.135124 0.8395682 -9.785024 -5.938424 -0.7447621 -24.106844 -7.646719 13.504422 -0.5510445 19.6075 -11.892428 -11.372023 1.7703024 -8.282... |
45,266,599 | Caffeoyl-CoA(4-) is tetraanion of caffeoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a caffeoyl-CoA. | 7.5906363 20.63743 5.92214 -9.167859 6.8402042 -27.340649 -6.7680817 16.256065 4.452166 13.751338 22.072248 -15.620939 0.7353375 11.581727 9.566989 -10.31032 7.249625 -0.86220574 -33.990345 14.553135 -22.25033 -19.735466 -17.461916 -18.231937 -16.022346 5.915957 5.832904 20.503487 -9.346698 -15.622859 -1.76247 -2.46288... |
25,243,940 | Gibberellin A44 (2-) (diacid form) is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A44 (diacid form). It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A44 diacid. | 8.6037855 7.1387496 2.697073 -4.3454447 -8.095773 -5.6086917 -4.072817 -2.5578012 1.5143436 6.863064 8.20179 -4.594261 -1.3508644 7.298442 -1.0614029 -0.457646 13.184647 -0.37591958 -6.276496 4.8282676 -3.9373941 -9.395522 -10.217615 -0.56199396 -7.8680816 1.2701993 0.1893292 11.285552 -1.0048573 -3.5498674 0.8074763 -... |
18,364,326 | 12-oxododecanoate is a omega-oxo fatty acid anion that is the conjugate base of 12-oxododecanoic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, an aldehydic acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 12-oxododecan... | 1.1071459 2.2342415 0.75942886 -3.9507978 -0.4959757 -3.5548017 -1.0905572 4.3613706 -3.3718343 3.218696 3.3358977 -4.1931543 0.87457365 -1.6705184 -1.5694331 -3.6357408 0.112017095 3.323519 -5.3009458 -0.3044378 -3.632186 -2.7636821 -1.4020711 -7.414628 -1.7435305 4.9004254 1.3180388 5.742519 -2.9697554 -3.8563628 -1.... |
21,596,453 | Dihydrosterigmatocystin is a sterigmatocystin whose skeleton comprises a xanthone ring system ortho-fused to a dihydrofuranofuran moiety. It has a role as a metabolite and a carcinogenic agent. It is a member of sterigmatocystins and a cyclic acetal. | -1.2510319 3.4438844 -2.042892 -1.3999692 -0.2249044 -7.4590926 -8.094137 1.626246 1.3466324 1.8022877 6.8203974 -7.577348 -2.3284724 13.399043 6.3003345 -1.2274934 7.442622 0.2535097 -12.320804 6.0367613 -3.9614644 -5.5556426 -2.4770641 -4.9439034 -1.0041288 -0.49647427 -1.3784379 10.479558 -1.1674647 -2.105378 2.4934... |
382,555 | Bornane-2,6-dione is a diketone that is bornane bearing two oxo substituents at positions 2 and 6. It derives from a hydride of a bornane. | 1.5670873 1.9827292 -2.6307342 0.050496712 -2.9670463 -0.5626102 -0.82138133 -0.0040308386 2.8713698 2.6082737 3.5119162 -2.2912803 -1.4114305 5.7626886 0.38252938 -1.4391912 7.1582694 -0.3840981 -5.1116357 1.5703025 -0.5008381 -6.004907 -2.7078388 1.360284 -1.7561364 -0.41248447 -0.3615687 5.7386465 -1.2882483 -3.7889... |
23,724,657 | Malonylglycitin is a glycosyloxyisoflavone that is glycitin substituted by a malonyl group at position 6''. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a hydroxyisoflavone, a malonate ester, a monosaccharide derivative and a methoxyisoflavone. It derives from a glycitin. | -2.9968207 8.419964 0.50957227 -3.645132 -0.1517809 -18.906088 -6.8318353 3.7932365 3.3876123 3.4071975 6.9109793 -11.534316 -3.1596873 12.985899 7.767313 -3.4162757 7.858958 -1.5026027 -23.266167 10.817539 -5.91817 -11.528011 -3.7202537 -10.429713 -3.357619 0.633024 -0.74998933 11.536928 -2.804787 -7.125061 0.30331075... |
132,472,319 | 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoic acid is a dihydroxydocosapentaenoic acid (DiHDPE) that is (7Z,10Z,13E,14E,19Z)-docosapentaenoic acid carrying two hydroxy substituents at the 16 and 17-S positions. It is an intermediate of specialised proresolving mediators. It has a role as a human xenobiotic m... | 5.049725 10.490846 1.4206381 -7.084698 -3.5167863 -7.9760613 -7.7762756 3.0013573 -11.185491 7.770732 13.406853 -7.7644577 4.9463854 3.930576 3.0091307 -5.1982512 5.691896 5.584924 -16.423334 4.525324 -3.2246654 -4.9836936 -0.81235147 -9.688073 -7.314927 5.27413 5.384569 12.171191 -5.8436646 -8.305304 -0.009747155 -5.1... |
90,658,498 | (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a member of indoles, a glutathione conjugate and a N-hydroxyimidothioate. It is a conjugate acid of an (E)-1-(glutathi... | -3.2035565 5.731356 -1.7935562 -6.262038 1.8058417 -11.472934 -2.388382 5.2474904 -6.699719 4.092759 3.6775634 -8.88816 3.4679587 -0.45878193 2.1725626 -5.075491 1.6198312 0.61630464 -12.652098 8.480879 -8.848674 -7.4924726 -3.7428684 -12.516326 -1.164075 3.7474554 4.1303434 7.0033455 -7.429881 -10.084456 -5.1344714 -4... |
42,633,347 | GSK2181236A is a biphenyl that is 1,1'-biphenyl substituted by a methyl group at position 3, a (2-{6-[4-carboxy-5-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}phenoxy)methyl group at position 4 and by a trifluoromethoxy at position 4'. It is a potent guanylate cyclase activator. It has a role as a soluble guanylate c... | -4.7379746 13.183056 -6.5820746 -4.115756 4.48649 -9.233686 -20.33744 4.460906 -6.6599045 7.6112337 12.749054 -10.751514 -0.7572509 20.048132 2.7256126 -2.216336 10.234415 -1.564219 -20.513176 11.320357 -16.33638 -0.080262296 3.8521678 -14.621169 -4.921301 -2.228751 -0.8308189 13.286104 -0.66008747 -6.1033993 -4.796536... |
597 | Cytosine is an aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a pyrimidine nucleobase, a pyrimidone and an aminopyrimidine. | -1.140312 3.0746033 -2.07471 -0.16992797 0.08011026 -2.166719 -2.1490936 1.9158356 0.44113678 0.6313798 1.192794 -3.0451744 0.8134026 3.4717116 0.87948096 -0.88075536 0.32497942 0.34353805 -5.157164 1.693509 -2.4456754 -0.93907636 -1.2750744 -1.2939783 -1.7054912 -0.58735186 -1.4950603 1.8788549 -0.5066273 -2.594915 -0... |
56,928,085 | Staphyloxanthin is a xanthophyll that is beta-D-glucopyranose in which the hydroxy groups at positions 1 and 6 have been acylated by an all-trans-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoyl group and a 12-methyltetradecanoyl group, respectively. Staphyloxanthin is responsible for the charact... | 10.194825 12.722364 4.526487 -16.407127 -8.611084 -22.24775 -13.006117 5.769771 -8.610757 17.055367 22.430162 -15.584115 11.834603 5.935506 7.736941 -15.479029 11.809481 -0.39460248 -32.95139 4.765736 -3.8058317 -15.799782 -9.190238 -22.171638 -18.411657 3.1924064 14.739961 33.08024 -9.411042 -18.156311 -2.7146552 -3.6... |
92,207,221 | D-O,2,3-trimethyltyrosine is an O,2,3-trimethyltyrosine that has D-configuration at the 2-position. It is an O,2,3-trimethyltyrosine and a D-tyrosine derivative. It is an enantiomer of a L-O,2,3-trimethyltyrosine. | -0.8921839 2.638038 -2.3246017 -2.627303 -1.4908463 -2.8400986 -2.0284379 1.9262092 -1.0247054 -0.042056605 4.030726 -6.4747753 1.7243314 8.002375 1.4638128 -2.0712202 2.45077 -0.63970006 -8.722365 4.1331143 -2.5601134 -3.2747738 0.14722134 -4.6124268 -0.87008876 0.3381402 -0.57460666 5.3685756 -2.561603 -3.1117823 1.2... |
5,282,106 | N-oleoyldopamine is a fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of dopamine. Synthesised in catecholaminergic neurons, it crosses the blood-brain barrier and might be considered as a carrier of dopamine into the brain. It is a transient receptor potential... | 1.10166 4.5658326 1.6462282 -8.951259 3.2015893 -5.9305587 -4.6284 6.766621 -6.7981625 5.3634305 8.1965885 -9.318878 4.364354 0.73264617 2.4066932 -4.3944917 2.2170959 5.8471394 -11.986513 1.3555257 -6.241341 -6.0881824 0.2686096 -15.520258 -0.8959249 7.380776 2.615193 11.433603 -7.2375526 -6.3594995 -0.33998868 -5.431... |
169,132 | Isophorone diisocyanate is a diisocyanate in which the two isocyanate groups are linked by an isophorone substituent. It derives from an isophorone. | 3.2614148 1.5603755 -3.141182 -0.49680507 -3.6704628 2.0550163 -3.6872323 -1.0545864 -1.1882452 6.193054 6.1488376 -5.421411 0.8758218 3.024928 0.48045763 -1.3739868 8.239562 -0.32672223 -7.2184925 2.434409 1.5873927 -3.1988535 -5.1684465 0.15612555 -3.3143098 0.40281123 -1.292983 5.155992 -3.6063993 -7.6458383 -0.0965... |
24,699 | 1-monostearoylglycerol is a 1-monoglyceride that has stearoyl as the acyl group. It has a role as an algal metabolite and a Caenorhabditis elegans metabolite. | 2.420502 5.56631 2.4955907 -7.5521994 1.3064728 -5.640797 -3.091071 5.856658 -4.7176104 3.3760774 5.649971 -8.010653 0.15325806 -3.988448 -2.3427377 -3.6249003 -1.3418303 5.1105266 -10.025219 -0.2710933 -5.7761827 -3.7847164 0.23313345 -12.591634 -2.509647 6.5519133 0.7062355 7.445194 -5.790892 -5.501563 1.6297563 -5.6... |
5,280,448 | Calycosin is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position. It has a role as a metabolite and an antioxidant. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflav... | -2.574731 3.1852136 -1.7305908 -2.90218 0.54160184 -7.981479 -6.6509476 2.6730917 -1.697819 1.6948957 7.206204 -8.176767 0.47533506 11.22798 6.586683 -1.3333708 4.8867073 0.96559405 -10.995367 5.119582 -3.6423168 -4.9990835 0.40135965 -5.9808087 1.8205312 -0.9660073 -1.5956897 7.764899 -2.8075464 -2.685353 -0.057035565... |
4,308,451 | 17-hydroxymargaric acid is an omega-hydroxy-long-chain fatty acid that is heptadecanoic acid (margaric acid) in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It derives from a heptadecanoic acid. | 1.0842347 2.7032342 1.323458 -6.1178927 1.41813 -3.9435837 -1.1213983 5.182132 -4.081245 2.918421 2.9665592 -7.359723 -0.0994801 -2.7982142 -1.6305234 -3.8186233 -1.2406207 4.2088594 -7.1009245 -0.11431958 -4.402308 -3.3369665 -0.6221478 -11.576354 -1.6052469 7.0085583 0.64972824 6.5944314 -4.8679075 -4.3887587 0.46007... |
72,551,553 | (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-... | 12.382406 28.215216 8.368075 -16.17942 6.461472 -30.117786 -10.97598 18.742212 -7.922893 21.694895 31.47863 -23.262693 2.3654945 7.247126 6.8944874 -14.968137 7.7719183 8.6646185 -44.346382 13.344879 -23.983133 -19.851233 -16.234749 -30.442625 -22.832048 16.959808 6.2173476 31.060541 -14.959526 -21.44714 0.27302077 -10... |
56,926,295 | Withalongolide N is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 3alpha-hydroxy steroid, a monosaccharide derivative ... | 6.596167 13.689725 -3.1175349 -3.317526 -5.7932734 -14.857979 -8.754283 -1.0725203 8.435265 8.952705 4.826541 -8.821835 -5.381941 21.093172 1.9798828 -1.5975049 14.02837 -4.563084 -21.314093 12.470591 -9.063076 -14.910905 -15.620315 -6.057932 -14.511357 3.5194168 3.3053691 20.59409 -0.270495 -6.8751993 4.0388327 0.8030... |
6,971,075 | 3-nitropropanoate is the conjugate base of 3-nitropropanoic acid; major species at pH 7.3. It is a conjugate base of a 3-nitropropanoic acid. It is a tautomer of a 3-aci-nitropropanoate. | 1.9040722 2.7777698 1.2857468 -2.1669822 -0.7970428 -3.3270674 -1.6105475 2.2846627 -0.2769276 2.134178 3.295409 -1.9905661 -0.002891697 -1.1970413 -0.74091995 -2.3430722 -0.9877967 -0.07295169 -1.7339505 1.0583967 -3.2652771 -2.8151624 -1.976597 -2.5582533 -1.7793288 0.9008415 0.63535386 1.347915 -1.3209689 -2.6634254... |
26,601,202 | Ecgononium methyl ester(1+) is an organic cation that is the conjugate acid of ecgonone methyl ester arising from 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 an ecgonone methyl ester. | 2.6407928 3.340302 -1.0641379 -1.2669346 -2.5430398 -3.5999014 -3.8980467 -2.1673775 0.49289376 2.058845 2.1394155 -1.1970817 -0.07163705 4.1875067 -0.7842231 1.136807 5.1978064 0.38041055 -3.2210689 4.4650135 -1.2700495 -1.5536098 -2.8160472 -2.2631104 -2.339934 -1.8490889 -0.1769473 6.407941 -1.0261273 -0.7295171 1.0... |
56,927,797 | DTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,6-dideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-3-amino-3,6-dideoxy-alpha-D-glucose. | 4.371886 12.400857 0.4068208 -0.105981246 1.4123056 -17.03414 0.90654254 7.5815406 11.96658 3.8964672 6.280155 -7.815334 -6.1496615 14.322048 3.255815 -3.0522316 5.518326 -2.109901 -24.07739 11.649598 -10.478468 -14.9961405 -12.009785 -4.256846 -10.278518 2.0128922 -0.8608042 9.888462 -1.691389 -9.152429 0.074428305 -1... |
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