mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(C(C=O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion taht is the dianion of glyceraldehyde 3-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glyceraldehyde 3-phosphate.
The molecule <smiles>CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxylauroyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxylauroyl-CoA.
The molecule <smiles>Oc1ccc(C([O-])=O)c(O)n1</smiles> is conjugate base of 2,6-dihydroxynicotinic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1</smiles> is a steroid alkaloid that is tomatidine in which the hydroxy group at position 3 is linked to lycotetraose, a tetrasaccharide composed of two units of D-glucose, one unit of D-xylose, and one unit of D-galactose. It has a role as an immunological adjuvant, a phytotoxin and an antifungal agent. It is a steroid alkaloid, a tetrasaccharide derivative, an alkaloid antibiotic and a glycoside. It derives from a tomatidine.
The molecule <smiles>CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C.[Cl-]</smiles> is an organic chloride salt having 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium as the counterion. It is widely used to visualise and quantify the presence of amyloids, both in vitro and in vivo. It has a role as a fluorochrome and a histological dye. It contains a thioflavin T cation.
The molecule <smiles>CCCCCCCCC1OC1CCCCCCCC(O)=O</smiles> is an epoxy fatty acid consisting of octadecanoic (stearic) acid with a single epoxide located between positions 9 and 10. It has the role of human metabolite. It is a conjugate acid of 9,10-epoxyoctadecanoate. It is also related to or classified as epoxystearic acid .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=O)C4=O</smiles> is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 4-hydroxyestrone. It has a role as a human metabolite. It is a member of orthoquinones, a 17-oxo steroid and a 3-oxo-Delta(1) steroid.
The molecule <smiles>OC(=O)c1ccc(O)nc1O</smiles> is 2,6-dihydroxynicotinic acid. Its functional parent is nicotinic acid. It is a conjugate acid of 2,6-dihydroxynicotinate. It is also related to or classified as pyridines.
The molecule <smiles>NC(S)=S</smiles> is A member of the class of dithiocarbamic acids that is carbamic acid in which the oxo and hydroxy groups have been replaced by a thiocarbonyl and thiol group, respectively. It is also related to or classified as dithiocarbamic acids .
The molecule <smiles>C[C@@H](C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2)N[C@@H](CCC3=CC=CC=C3)C(=O)O</smiles> is an azaspiro compound that is spirapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid group. It is the active metabolite of the angiotensin-converting enzyme (ACE) inhibitor spirapril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an azaspiro compound, a dicarboxylic acid, a dipeptide, a dithioketal, a pyrrolidinecarboxylic acid, a secondary amino compound and a tertiary carboxamide.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)C)COCCCCCCCCCCCCCCC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as pentadecyl and acetyl respectively. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)Br</smiles> is a pyrimidine ribonucleoside 5'-triphosphate having 5-bromouracil as the pyrimidine component. It is a pyrimidine ribonucleoside 5'-triphosphate and an organobromine compound. It derives from an UTP.
The molecule <smiles>CC1=CC=C(C=C1)CNC(=O)C2=CC3=C(O2)C4=CC=CC=C4N=C3C</smiles> is 4-methyl-N-[(4-methylphenyl)methyl]-2-furo[3,2-c]quinolinecarboxamide. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate).
The molecule <smiles>C/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/CC[C@H]1[C@@]2(CCCC([C@H]2CC[C@]1(C)O)(C)C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of ent-copal-8-ol diphosphate; major species at pH 7.3. It is a conjugate base of an ent-copal-8-ol diphosphate.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O</smiles> is a triterpenoid saponin that is urs-12-ene substituted by hydroxy groups at positions 3 and 22, an oxo group at position 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an ursane.
The molecule <smiles>CC(=O)OC</smiles> is an acetate ester resulting from the formal condensation of acetic acid with methanol. A low-boiling (57 ℃) colourless, flammable liquid, it is used as a solvent for many resins and oils. It has a role as a polar aprotic solvent, a fragrance and an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor. It is an acetate ester, a methyl ester and a volatile organic compound.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC2=CC=CC=C2)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 7-phenylheptanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is 1-(beta-D-galactosyl)-N-(9Z-octadecenoyl)-sphingosine. Its functional parent is N-oleoylsphingosine. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>C1=C[C@H]([C@@H](O[C@@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2</smiles> is 2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[oxo(pyridin-4-yl)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>CCCCCCC/C=C/C(=O)[O-]</smiles> is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of trans-2-decenoic acid. The major species at pH 7.3. It is a conjugate base of a trans-2-decenoic acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C</smiles> is a 17-oxo steroid that is androsta-1,4-diene-3,17-dione in which the hydrogens at position 6 are replaced by a double bond to a methylene group. A selective inhibitor of the aromatase (oestrogen synthase) system, it is used in the treatment of advanced breast cancer. It has a role as an EC 1.14.14.14 (aromatase) inhibitor, an antineoplastic agent, an environmental contaminant and a xenobiotic. It is a 17-oxo steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a hydride of an androstane.
The molecule <smiles>CC(=O)\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C</smiles> is A dehydrovomifoliol that has R-configuration at the chiral centre. It is also related to or classified as dehydrovomifoliol .
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]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a mannotetrose comprising beta-D-mannopyranose, beta-D-mannopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) glycosidic linkages. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp and a beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp.
The molecule <smiles>O1C2=C(C(O)=CC=3OCOC23)C(=O)C(OC)=C1C4=CC(O)=C(O)C=C4</smiles> is Wharangin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=CC(=C(C=C1)NCCCC2=CC=CC=C2)N</smiles> is a diamine that is 1,2-phenylenediamine carrying a methyl substituent at position 4 and a 3-phenylpropyl substituent at position N1. It has a role as a NF-kappaB inhibitor. It is a diamine and a substituted aniline. It derives from a 1,2-phenylenediamine.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)[H])COCCCCCCCCCCCCCCCC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and formyl respectively. It has the role of mouse metabolite. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC</smiles> is a member of quinazolines, a member of piperazines, a member of furans and a primary amino compound. It has a role as an antineoplastic agent, an antihypertensive agent and an alpha-adrenergic antagonist.
The molecule <smiles>Nc1c(O)cccc1C(O)=O</smiles> is an  aminobenzoic acid that is benzoic acid substituted at C-2 by an amine group and at C-3 by a hydroxy group. It is an intermediate in the metabolism of the amino acid tryptophan. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is anthranilic acid. It is a conjugate acid of 3-hydroxyanthranilate. It is also related to or classified as aminobenzoic acid, monohydroxybenzoic acid.
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]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a branched tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-glucose backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue. It has a role as an epitope.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is (3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C</smiles> is an organic heteropentacyclic compound resulting from the formal condensation of the 3-keto-aldehyde moiety of oxymetholone with hydrazine. Like oxymetholone, it is a synthetic anabolic steroid. It has both anabolic and androgenic properties, and has been used to treat hereditary angioedema and various vascular disorders. It has also been widely abused by professional athletes. It has a role as an androgen and an anabolic agent. It is a 17beta-hydroxy steroid, a tertiary alcohol, an anabolic androgenic steroid and an organic heteropentacyclic compound. It derives from an oxymetholone.
The molecule <smiles>COC(C)CCO</smiles> is A primary alcohol that is butane-1,3-diol in which the hydroxy group at position 3 is replaced by a methoxy group. Its functional parent is butane-1,3-diol. It is also related to or classified as primary alcohol . It is also related to or classified as ether .
The molecule <smiles>CC(C)(C)/C(=N\\OC(=O)NC)/CSC</smiles> is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC)COC(CCCCCCCCCCCCCCC)=O</smiles> is A 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at posiitons 1 and 2 are specified respectively as hexadecanoyl and methyl. It has the role of mouse metabolite. It is also related to or classified as hexadecanoic acid . It is also related to or classified as 1-acyl-2-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC4=CC=C(C=C4)O)CC(C)C)CC(=O)N</smiles> is a homodetic cyclic peptide composed of L-alanyl, Lasparaginyl, L-prolylglycyl, L-leucyl, L-prolyl and L-tyrosyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNP(=O)(N)NS(=O)(=O)O)N</smiles> is a tripeptide resulting from the formal condensation of the carboxy group of N(5)-[amino(sulfoamino)phosphoryl]-L-ornithine with the N-terminal amino group of L-alanyl-L-arginine. A toxin produced by cultured Pseudomonas syringae, the causal agent of halo blight disease in bean plants. It has a role as a bacterial metabolite, an antineoplastic agent and an EC 2.1.3.3 (ornithine carbamoyltransferase) inhibitor. It is a tripeptide and a member of guanidines. It derives from a sulfamic acid.
The molecule <smiles>CCOC(=O)C(C)\C=C\C</smiles> is an ethyl 2-methyl-3-pentenoate in which the double bond adopts a trans-configuration. It is also related to or classified as ethyl 2-methyl-3-pentenoate .
The molecule <smiles>CC(=CCC1=C(C(=CC=C1)O)O)C</smiles> is any member of the class of catechols that is catechol in which the hydrogen at position 3 is substituted by an all-trans-polyprenyl group.
The molecule <smiles>C(OP(=O)(OCCN)O)[C@@H](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as (11Z,14Z)-icosadienoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has the role of mouse metabolite. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. Its functional parent is (11Z,14Z)-icosadienoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of  ribavirin 5'-monophosphate. It is the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CP(=O)(CCC(C(=O)[O-])[NH3+])[O-]</smiles> is conjugate base of phosphinothricin arising from deprotonation of the phosphinate function. It is a conjugate base of a glufosinate.
The molecule <smiles>CCC1=CC2=C(N=CN=C2S1)NNC3=C4C=CC=CC4=NC3=O</smiles> is 3-[(6-ethyl-4-thieno[2,3-d]pyrimidinyl)hydrazo]-2-indolone. Its functional parent is alpha-amino acid. It is also related to or classified as thienopyrimidine . It is also related to or classified as organooxygen compound, organonitrogen compound.
The molecule <smiles>O1CC(C(O)C2=C1C=C(O)C=C2)C3=CC(OC)=C(OC)C=C3</smiles> is 3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,7-diol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](C(=O)N[C@](C)(C#N)C(C)C)OC1=C(C=C(C=C1)Cl)Cl</smiles> is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (R)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (S)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (S,R)-fenoxanil.
The molecule <smiles>CNC[C@@H](C1=CC(=C(C=C1)O)O)O</smiles> is the R-enantiomer of adrenaline. It is a hormone secreted by the adrenal glands resulting in the 'fight-or-flight' response. It has a role as a hormone, an adrenergic agonist, a vasodilator agent, an alpha-adrenergic agonist, a bronchodilator agent, a vasoconstrictor agent, a beta-adrenergic agonist, a sympathomimetic agent, a mydriatic agent and a mouse metabolite. It is a conjugate base of a (R)-adrenaline(1+). It is an enantiomer of a (S)-adrenaline.
The molecule <smiles>CC(=O)CO</smiles> is A propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is acetone. It is also related to or classified as primary alpha-hydroxy ketone .   It is also related to or classified as primary alcohol . It is also related to or classified as propanones, methyl ketone.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H]1CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C</smiles> is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, an organic heterotetracyclic compound, a methyl ester and an alkaloid ester.
The molecule <smiles>NCCOP(O)(=O)OC[C@H](N)C(O)=O</smiles> is the L-enantiomer of serine phosphoethanolamine. It is also related to or classified as serine phosphoethanolamine .
The molecule <smiles>CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C</smiles> is a steroid saponin that is (3beta,22E)-stigmasta-5,22-dien-3-ol attached to a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It is isolated from Symplocos lancifolia. It has a role as a metabolite. It is a member of phytosterols, a steroid saponin, a beta-D-glucoside and a monosaccharide derivative. It derives from a stigmasterol. It derives from a hydride of a stigmastane.
The molecule <smiles>O([C@@H]1OC([C@H](O)C(O)[C@@H]1O)C)[C@@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4</smiles> is Catechin 3-O-alpha-L-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\1/C2=CC(=C(C(=C2C(=O)O1)C)O)O</smiles> is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methyl group at position 7 and a propylidene group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite and a Penicillium metabolite. It is a gamma-lactone, a member of 2-benzofurans and a member of catechols.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O</smiles> is a glucotetrose consisting of alpha-D-glucopyranosyl, beta-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by three (1->4) glycosidic linkages. It derives from a beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp.
The molecule <smiles>CC(/C(=N/OC(=O)NC)/C)S(=O)(=O)C</smiles> is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.
The molecule <smiles>CCOC(=O)C(C)\C=C/C</smiles> is an ethyl 2-methyl-3-pentenoate in which the double bond adopts a cis-configuration. It is also related to or classified as ethyl 2-methyl-3-pentenoate .
The molecule <smiles>C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5CC(=O)OC5)C</smiles> is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a tetracyclic triterpenoid and a butan-4-olide.
The molecule <smiles>[H]C(=O)C(CCC(O)=O)C(O)=O</smiles> is the 2-formyl derivative of glutaric acid. Its functional parent is glutaric acid. It is a conjugate acid of 2-formylglutarate(2-). It is also related to or classified as aldehyde . It is also related to or classified as dicarboxylic fatty acid, dicarboxylic acid.
The molecule <smiles>CCCOC1=CC2=C(C=C1)N3[C@H]4C[C@@]([C@](O4)(N5C6=CC=CC=C6C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O</smiles> is an organic heterooctacyclic compound that is 5-propoxy-1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is a gamma-lactam, an organic heterooctacyclic compound, a methyl ester, a hemiaminal, a tertiary alcohol and an indolocarbazole.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is (3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 24-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.