mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])OCc1c(O2)c(C)c2O[C@@H](C[C@@H](O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(OC)cc1</smiles> is an organic heterotetracyclic compound that is (2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxepino[6,5-g]chromen-7-ol substituted at position 7 by a beta-D-glucosyl group. A natural product found in Abacopteris penangiana. It has the role of metabolite. Its functional parent is (2S)-flavan-4-ol. Its functional parent is beta-D-glucose. It is also related to or classified as glycoside . It is also related to or classified as polycyclic ether, organic heterotetracyclic compound, monosaccharide derivative.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O</smiles> is a 3beta-hydroxy steroid that is beta-hydroxyandrost-5-ene carrying two additional hydroxy groups at positions 7alpha and 17beta. It is a triol, a 17beta-hydroxy steroid, a 7alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C2=CC=CC=C2I)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-iodobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](O)[C@@H](C)O</smiles> is the (R,R) diastereoisomer of butane-2,3-diol. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as butane-2,3-diol .
The molecule <smiles>C[Se]C[C@H](N)C(O)=O</smiles> is an L-alpha-amino acid compound having methylselanylmethyl as the side-chain. It has the role of antineoplastic agent. It is a conjugate acid of Se-methyl-L-selenocysteinate.   It is also related to or classified as Se-methylselenocysteine . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-selenocysteine derivative.
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)O</smiles> is a pteroic acid derivative arising from formal hydrogenation of the 7,8-double bond of pteroic acid. It derives from a pteroic acid. It is a conjugate acid of a 7,8-dihydropteroate.
The molecule <smiles>[H][C@@]12O[C@](O)([C@H](C)[C@@H]1OC(C)=O)[C@]1(C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@]1([H])[C@@H](OC(C)=O)C(=C)[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2(C)C)OC(C)=O</smiles> is Esulatin H, (rel)-. It has the role of metabolite. It is also related to or classified as oxolanes.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#21-CoA; major species at pH 7.3. It is a conjugate base of an oscr#21-CoA.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO</smiles> is a member of the class of validamycins that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which the hydroxy group at position 1 has been converted to its beta-D-glucoside and in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It is the major validamycin produced by Streptomyces hygroscopicus. It has a role as an EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor, an EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor, an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor and an antifungal agrochemical. It is a member of validamycins, a secondary amino compound, a polyol and an antibiotic fungicide. It is a conjugate base of a validamycin A(1+).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-]</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine(1+) in which the acyl groups at C-1 and C-2 are hexadecanoyl and 6-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoyl respectively. It has a role as a fluorescent probe.
The molecule <smiles>C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O</smiles> is a diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is a tetracyclic diterpenoid, an enone, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a hydride of a tigliane.
The molecule <smiles>C1=CC2=C(C=C1Cl)N=C(NC2=O)/C(=C(/C3=C(C=C(C=C3)Cl)Cl)\\O)/C#N</smiles> is a member of the class of quinazolines that functions as a ATPase motor cytoplasmic dynein inhibitor. It has a role as an ATPase motor cytoplasmic dynein inhibitor. It is an enone, a dichlorobenzene, a nitrile and a member of quinazolines.
The molecule <smiles>[H]C12CC\C(C)=C\CC\C(C)=C\CC1(C)CC=C2C(C)CC\C=C(/C)CCC=C(C)C</smiles> is A triterpene produced by Talaromyces verruculosus talaropentaene synthase from all-trans-hexaprenyl diphosphate. It has the role of fungal metabolite. It is also related to or classified as triterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>C[NH2+]CCOP([O-])([O-])=O</smiles> is conjugate base of N-methylethanolamine phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)OC(C)(C)C</smiles> is methyl N-(tert-butoxycarbonyl)-3-(2-phenoxy-6-quinolyl)alaninate. Its functional parent is tert-butanol. It is also related to or classified as carbamate ester, quinolines.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)([O-])[O-]</smiles> is a D-glucopyranose 6-phosphate(2-) obtaned by deprotonation of the phosphate OH groups of alpha-D-glucose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-D-glucose 6-phosphate.
The molecule <smiles>C[C@H]1CC[C@@H]([C@@H]2[C@H]1CCC(=C2)C(=O)O)C(=C)CO</smiles> is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a carbobicyclic compound, a hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a member of octahydronaphthalenes.
The molecule <smiles>COc1cc(cc(OC)c1O)[C@H]1O[C@@H]([C@@H](CO)[C@@H]1CO)c1cc(OC)c(O)c(OC)c1</smiles> is (-)-(7S,7'S,8R,8'R)-4,4'-dihydroxy-3,3',5,5'-tetramethoxy-7,7'-epoxylignan-9,9'-diol. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>Cl[Sb](Cl)Cl</smiles> is an inorganic chloride salt with formula SbCl3. It is used as a reagent for detecting vitamin A and related carotenoids, reacting with the carotenoid to form a blue complex that can be measured by colorimetry (the Carr-Price test). Solutions of antimony trichloride were formerly used for dissolving and removing horn stubs from calves and goats. It has a role as a Lewis acid, an apoptosis inducer and a colorimetric reagent. It is an antimony molecular entity and an inorganic chloride. It derives from a hydride of a stibane.
The molecule <smiles>CC(=O)C(C)(C(=O)O)O</smiles> is a derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively. It has a role as a mouse metabolite. It is a 3-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and a tertiary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a 2-acetyllactate.
The molecule <smiles>CC(=CCC1(C2=C(C=C(C1=O)O)OC3=C(C2=O)C(=CC(=C3C(C)(C)C=C)O)O)CC=C(C)C)C</smiles> is a member of the class of xanthones that is 1H-xanthene-2,9-dione substituted by hydroxy groups at positions 3, 6 and 8, a 2-methylbut-3-en-2-yl group at position 5 and two prenyl groups at position 1. IT has been isolated from Hypericum erectum and Hypericum sampsonii. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])[NH3+]</smiles> is a peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus of Phe-Arg; major species at pH 7.3. It is a conjugate acid of a Phe-Arg.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine O-36:0 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and eicosanoyl respectively. It is a phosphatidylcholine O-36:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid.
The molecule <smiles>COc1cc(ccc1O)[C@H]1[C@H](C)[C@H](C)Cc2cc(OC)c(O)c(OC)c12</smiles> is (-)-(7'R,8R,8'R)-4,4'-dihydroxy-3,3',5-trimethoxy-2,7'-cyclolignan. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>COC1=CC=C(C=C1)SCCC2=CC=NC=C2.Cl</smiles> is a hydrochloride obtained by combining the free base of GS4012 with one molar equivalent of hydrochloric acid. It has a role as a VEGF activator. It is a hydrochloride and a pyridinium salt. It contains a GS4012 free base(1+).
The molecule <smiles>C1=CC(=CC=C1C=CC(=O)OC(CC(=O)O)C(=O)O)O</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the hydroxy group of malic acid. It has a role as a human urinary metabolite. It is a dicarboxylic acid, a carboxylic ester and a member of phenols. It derives from a 4-coumaric acid and a malic acid.
The molecule <smiles>C/C=C/C1=CC2=C(C3=C(C(=C(C(=C3CO2)C=O)OC)O)O)C(=O)O1</smiles> is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a polyketide, a polyphenol, a delta-lactone, a cyclic ether, an aromatic ether, an arenecarbaldehyde and an organic heterotricyclic compound.
The molecule <smiles>C1=CC(=C(C#N)C#N)C=CC1=C(C#N)C#N</smiles> is a quinodimethane that is p-quinodimethane in which the methylidene hydrogens are replaced by cyano groups. It is an alicyclic compound, a nitrile and a quinodimethane. It derives from a p-quinodimethane.
The molecule <smiles>COc1cc(ccc1O)[C@H]1[C@H](C)[C@H](C)Cc2cc(OC)c(O)cc12</smiles> is (-)-isoguaiacin. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>O=c1[cH-]c(=O)[n-]c(=O)[nH]1</smiles> is dianion of barbituric acid arising from deprotonation at the N-1 and C-5 positions. It is also related to or classified as organic anion.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC(O)=O</smiles> is an oxoicosatetraenoic acid having a 5-oxo group; and (6E)-, (8Z), (11Z)- and (14Z)-double bonds. It has the role of immunomodulator. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of 5-oxo-ETE(1-). It is also related to or classified as oxoicosatetraenoic acid.
The molecule <smiles>C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F</smiles> is a thiopyranopyrimidine in which a 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a para-(trifluoromethyl)phenyl group. It has a role as a tankyrase inhibitor. It is a thiopyranopyrimidine and a member of (trifluoromethyl)benzenes.
The molecule <smiles>C[C@H](CCCCCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (16R)-16-hydroxymargaric acid ((16R)-16-hydroxyheptadecanoic acid) in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (16R)-16-hydroxymargaric acid.
The molecule <smiles>CC1=NC(SC1=CCOP([O-])([O-])=O)C([O-])=O</smiles> is trianion of 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole arising from deprotonation of carboxylic acid and phosphate functions. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC\C=C/C[C@H]1[C@H](CCC1=O)CC(O)=O</smiles> is an oxylipin that is [(1S)-3-oxocyclopentyl]acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 on the cyclopentanone ring. It has the role of jasmonates. It has the role of plant metabolite. It is a conjugate acid of (+)-7-isojasmonate. It is also related to or classified as oxo carboxylic acid, oxylipin.
The molecule <smiles>CC1=CC2=C3C(=C1C)C(CCN3C4C(=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C</smiles> is a flavin mononucleotide obtained by prenylation of the N-10 position of FMNH2 followed by cyclisation. An essential cofactor for the decarboxylase enzymes UbiD and Fdc1. It has a role as a cofactor and an Escherichia coli metabolite. It is an organic heterotetracyclic compound and a flavin mononucleotide. It derives from a FMNH2 and a D-ribitol 5-phosphate. It is a conjugate acid of a prenyl-FMNH2(2-).
The molecule <smiles>COC(=O)c1cc2cc3cc4cc(CC(O)=O)c(C(=O)\C=C(/O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2c(=O)o1</smiles> is thermorubin A. It is also related to or classified as methyl ester .  It is also related to or classified as naphthoisochromene . It is also related to or classified as dicarboxylic acid monoester.
The molecule <smiles>O=C1C=2O[C@](C=3C=CC(=CC3C2C(=O)C=4C1=C(O)C=C(O)C4)CO)(CO)C</smiles> is Naphthgeranine F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl</smiles> is A non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine. Its functional parent is N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine. It is also related to or classified as dichlorobenzene . It is also related to or classified as quinolines, aromatic ether, non-proteinogenic amino acid derivative.
The molecule <smiles>CC/C=C\\CC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is an EpETE(1-) that is the conjugate base of (5Z,8Z,11Z,17Z)-14,15-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,8Z,11Z,17Z)-14,15-epoxyicosatetraenoic acid.
The molecule <smiles>COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)Cc2cc(OC)c(O)cc12</smiles> is (+)-guaiacin. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>CCC/C=C/C/C=C/C=C/CCCCCCCC(=O)O</smiles> is any octadecatrienoic acid with three double bonds at positions 9, 11 and 14 It is a conjugate acid of a 9,11,14-octadecatrienoate.
The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(=O)C)O)[NH3+])O</smiles> is an anthracyline cation that is the conjugate acid of carminomycin, obtained by protonation of the amino group. It is a conjugate acid of a carminomycin.
The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCCCO</smiles> is a very long-chain primary fatty alcohol that is tricosan-1-ol substituted by a methyl group at position 22. It derives from a tricosan-1-ol. It derives from a hydride of a tricosane.
The molecule <smiles>COc1cc(ccc1O)C(C(C)C(C)COC(C)=O)c1ccc(O)c(OC)c1</smiles> is henricine B. It has the role of metabolite. It is also related to or classified as diarylmethane.
The molecule <smiles>[H][C@@]12CC[C@H](C)[C@]1([H])[C@@]1([H])[C@H](CC[C@@]21C)C(C)=C</smiles> is A carbotricyclic compound that is decahydrocyclobuta[1,2-a:3,4-a']dicyclopentene substituted by prop-1-en-2-yl, methyl and methyl groups at positions 1, 3a and 6, respectively (the 1S,3aS,3bR,6S,6aS,6bS-stereoisomer). It is a sesquiterpene initially isolated from the tropical marine sponge Cymbastela hooperi. It has the role of animal metabolite. It has the role of marine metabolite. It has the role of plant metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.Cl</smiles> is a hydrochloride salt consisting of equimolar amounts of cyclizine and hydrogen chloride. It has a role as a H1-receptor antagonist, a central nervous system depressant, a cholinergic antagonist and an antiemetic. It contains a cyclizine.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O</smiles> is dianion of decaprenol phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A cholestanoid that is lathosterone bearing an alpha-methyl substituent at position 4. It is also related to or classified as 3-oxo Delta(7)-steroid.
The molecule <smiles>CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3</smiles> is a member of tryptamines. It has a role as a serotonergic agonist, a vasoconstrictor agent and an anti-inflammatory drug. It derives from a N,N-dimethyltryptamine.
The molecule <smiles>C(CS(=O)(=O)[O-])N</smiles> is a 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a taurine.
The molecule <smiles>CC1=C(C(=C([C@@](C1=O)(C)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)C)C(=O)O)O</smiles> is a sesterterpenoid that is 4-oxocyclohexa-1,5-diene-1-carboxylic acid carrying three additional methyl substituents at positions 2, 3 and 5 as well as farnsyl and hydroxy substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of terretonin. It has a role as an Aspergillus metabolite. It is a sesterterpenoid, a cyclic terpene ketone, an enol, an enone, a 3-hydroxy monocarboxylic acid, a 5-oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (3R)-farnesyl-2,3,5-trimethyl-6-oxido-4-oxocyclohexa-1,5-diene-1-carboxylate.
The molecule <smiles>[H]C(=O)CCC[N+](C)(C)C</smiles> is 4-trimethylammoniobutanal. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as butanals.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OCC(CO)O)CO)O)O)O)O)O)O</smiles> is a glycosylglycerol that is 1-O-(alpha-D-glucosyl)glycerol in which the hydroxy group at position 2 of the glucose ring has been converted to the corresponding alpha-D-galactopyranoside. It derives from a 1-O-(alpha-D-glucosyl)glycerol.
The molecule <smiles>CCCl</smiles> is the simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling point 12℃), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in the production of tetraethyllead. It has a role as a local anaesthetic, an antipruritic drug and an inhalation anaesthetic.
The molecule <smiles>C(CC(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-Gly, 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 is a conjugate base of a gamma-Glu-Gly.
The molecule <smiles>COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(O)c2)ccc1O</smiles> is (+)-(8R,8'R)-3',4,4'-trihydroxy-3-methoxylignan. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>CC1=CC(=CC=C1)C(=O)O</smiles> is a methylbenzoic acid carrying a methyl substituent at position 3. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a m-toluate.
The molecule <smiles>CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C</smiles> is a spinosyn in which the sugar amino and hydroxy groups are globally methylated. One of the two active ingredients of spinosad. It has a role as a pediculicide. It is a spinosyn and a spinosyn insecticide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having icosanoyl (arachidoyl) as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
The molecule <smiles>CC(=O)OC1=CC=CC=C1C(=O)OC2=C(C=C(C=C2)F)C3=NC4=CC=CC=C4S3</smiles> is a benzoate ester resulting from the formal condensation of the carboxy group of acetylsalicylic acid with the phenolic hydroxy group of 2-(1,3-benzothiazol-2-yl)-4-fluorophenol. The latter is a fluorophore which is to the aspirin moiety via an H2O2-responsive bond. It can be used as probe for imaging H2O2 (overproduction of H2O2 causes oxidative stress and is characteristic of vascular diseases). In contrast to arylboronat-based probes, it shows high specificity for H2O2 over peroxynitrite (which is much more reactive than H2O2, but exists at much lower abundance). It has a role as a pharmaceutical. It is a benzoate ester, a member of benzothiazoles, a member of monofluorobenzenes and a member of salicylates. It derives from an acetylsalicylic acid and a 2-(1,3-benzothiazol-2-yl)-4-fluorophenol.
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(CCCC(=O)NCCCCCC(=O)O)O</smiles> is an organic phosphonate and derivative of hexanoic acid and cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has a role as an epitope. It is an organic phosphonate, a C-nitro compound and a monocarboxylic acid. It derives from a hexanoic acid.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OC</smiles> is a methyluridine that consists of uridine bearing two methyl substituents located at position C-5 on the uracil ring and position O-2' on the ribose ring.
The molecule <smiles>COc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(O)c(OC)c2)cc1OC</smiles> is A lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 3,4-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as lignan .