mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1(=CNC2=C1C=CC=C2)CN(C)C</smiles> is an aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3. It has the role of antiviral agent. It has the role of antibacterial agent. It has the role of serotonergic antagonist. It has the role of plant metabolite. It is also related to or classified as aminoalkylindole, indole alkaloid, tertiary amino compound.
The molecule <smiles>CC1C(=O)C(=C(C)O1)OS(=O)(=O)O</smiles> is furaneol sulfate. Its functional parent is 4-hydroxy-2,5-dimethylfuran-3-one. It is also related to or classified as oxolanes.
The molecule <smiles>CCOC(=O)C1=C(NC(=C(C1C2=C(C(=C(C(=C2F)F)F)F)F)C(=O)OCC)C)C</smiles> is a dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying. It has a role as a calcium channel blocker. It is a dihydropyridine, a diester, a member of pentafluorobenzenes, an ethyl ester and a member of dicarboxylic acids and O-substituted derivatives.
The molecule <smiles>CC(OP(O)(O)=O)C(O)=O</smiles> is the phosphoric acid monoester resulting from formal condensation of the alcohol group of lactic acid with phosphoric acid. It is also related to or classified as carboxyalkyl phosphate.
The molecule <smiles>O1C(CCC=2C1=C(C(=C(C2)O)C)C)(CCC(=O)O)C</smiles> is gamma-CEHC. It has the role of antioxidant. It is also related to or classified as benzopyran.
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](O[C@H]([C@@H]3O)OCCCCCCC=C)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-yl group. It derives from an oct-7-en-1-ol.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)C)[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O</smiles> is Sagittatoside B. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N)O)O)COP(O)(=O)O</smiles> is the beta-anomer of 5-phospho-D-ribosylamine. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 5-phospho-beta-D-ribosylaminium(1-). It is also related to or classified as 5-phospho-D-ribosylamine .
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[NH+](C)C</smiles> is an organic cation obtained by protonation of the tertiary amino function of gramine; major species at pH 7.3. It is a conjugate acid of gramine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl</smiles> is a monocarboxylic acid, a member of cyclopropanes and an organochlorine compound. It has a role as an antilipemic drug.
The molecule <smiles>[PH4+]</smiles> is a phosphorus hydride consisting of a single pentavalent phosphorus carrying five hydrogens. The parent hydride of the phosphorane class. It is a member of phosphoranes, a phosphorus hydride and a mononuclear parent hydride.
The molecule <smiles>CCN(CC)CCNC(=O)C1=CC=C(C=C1)N=O</smiles> is a benzamide obtained via formal condensation of 4-nitrosobenzoic acid and 2-(diethylamino)ethylamine. It is a member of benzamides and a nitroso compound.
The molecule <smiles>Cl.Cl.CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCCN2CCN(C)CC2)C(Cl)=C1O</smiles> is the dihydrochloride salt of JTE-607. It is a cytokine inhibitor which suppresses the production of proinflammatory cytokines such as interleukin (IL-1beta), IL-6, IL-8, granulocyte macrophage colony stimulating factor (GM-CSF), and tumor necrosis factor (TNF-alpha). It acts as a pro-drug which is cleaved by carboxylesterase 1 (CES1) to its active free acid form, which then binds to cleavage and polyadenylation specificity factor 3 (CPSF3). It has the role of CPSF3 inhibitor. It has the role of antineoplastic agent. It has the role of prodrug. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of cardioprotective agent. It is also related to or classified as hydrochloride.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OCC(O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylglycerol that is 1-O-(beta-D-galactosyl)glycerol in which the hydroxy group at position 4 of the galactose ring has been converted to the corresponding alpha-D-glucopyranoside. Its functional parent is alpha-D-Glcp-(1->4)-beta-D-Galp. It is also related to or classified as glycosylglycerol.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of 11-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a human metabolite and a hypoglycemic agent. It is a conjugate base of an 11-PAHSA.
The molecule <smiles>CC1=C2[C@H]3[C@H](C3(C)C)CC[C@@]2(CCC1)C</smiles> is a sesquiterpene that is 1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene carrying foru methyl substituents at positions 1, 1, 3a and 7. It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene, a carbotricyclic compound and a polycyclic olefin.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[NH2+]C</smiles> is an organic cation obtained by protonation of the secondary amino function of 3-(methylaminomethyl)indole; major species at pH 7.3. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>COCCNC(=O)C1=CC=C(C=C1)NC2=NC=C3C=C(C=CC3=N2)C4=CC=NC=C4</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a {4-[(2-methoxyethyl)carbamoyl]phenyl}nitrilo group and a pyridin-4-yl group at positions 2 and 6, respectively. It is a B-Raf and MKNK2 kinase inhibitor. It has a role as a B-Raf inhibitor, an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of quinazolines, a member of pyridines, a secondary amino compound, a member of benzamides and an ether.
The molecule <smiles>[O-][N+](=O)c1ccc2ccc3cccc4ccc1c2c34</smiles> is A nitroarene that is pyrene substituted at the 1-position by a nitro group. A by-product of combustion,  it is the predominant nitrated polycyclic aromatic hydrocarbon emitted in a diesel engine. It has the role of carcinogenic agent. It is also related to or classified as nitroarene.
The molecule <smiles>C=CCCCCCCCC(=O)O</smiles> is a decenoic acid having the double bond at position 9. It has a role as a metabolite. It is a conjugate acid of a dec-9-enoate.
The molecule <smiles>OC(=O)C1CCC(=O)N1</smiles> is an oxoproline having the oxo group placed at the 5-position. It is an intermediate metabolite in the glutathione cycle. It has the role of human metabolite. It is a conjugate acid of 5-oxoprolinate. It is also related to or classified as oxoproline . It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as pyrrolidinemonocarboxylic acid.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC(O)=C(O)C=C4)=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)CO)=C(O)C3O)CO</smiles> is Quercetagetin 3,7-diglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H](CC(=O)[O-])C(=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</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-methylsuccinyl-CoA; major species at pH 7.3. It is a conjugate base of a (2S)-methylsuccinyl-CoA.
The molecule <smiles>CCC(=O)NCC(CO)c1cccc2ccc(OC)cc12</smiles> is N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide. Its functional parent is propionamide. It is also related to or classified as methoxynaphthalene.
The molecule <smiles>NCc1c[nH]c2ccccc12</smiles> is an aralkylamino compound that is indole substituted at position 3 by an aminomethyl group. It has the role of metabolite. It is also related to or classified as aminoalkylindole, aralkylamino compound.
The molecule <smiles>C1CSC(=O)[C@H]1N</smiles> is a thiolactone arising from formal condensation of the mercapto (sulfanyl) and carboxylic acid groups of L-homocysteine. It has a role as a human metabolite. It is a thiolactone and a member of tetrahydrothiophenes. It derives from a L-homocysteine.
The molecule <smiles>C1C[C@@H](NC2=NC3=CC=CC=C3N2)C2=CC=CC=C2C1</smiles> is A member of the class of tetralins that is tetraline substituted by a 1H-benzimidazol-2-ylamino group at position 1 (the 1R-stereoisomer). It has the role of TRP channel blocker. It is also related to or classified as benzimidazoles, tetralins, secondary amino compound.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)[NH3+]</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of UDP-4-amino-4-deoxy-beta-L-arabinopyranose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of an UDP-4-amino-4-deoxy-beta-L-arabinopyranose.
The molecule <smiles>COCCN(C(=O)C1=CC=C(F)C=C1)C1=CC=CC(C(=O)NC2=C(C=C(C=C2Br)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)=C1F</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 2-fluoro-3-[(4-fluorobenzoyl)(2-methoxyethyl)amino]benzoic acid with the amino group of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline. It is an insecticide developed by Zhejiang Udragon Pesticides and Chemicals Co. Ltd. It has the role of insecticide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide .  It is also related to or classified as ether .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzamides, bromobenzenes, (trifluoromethyl)benzenes.
The molecule <smiles>CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is prostaglandin E3. It has the role of human metabolite. It is a conjugate acid of prostaglandin E3(1-). It is also related to or classified as prostaglandins E .
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[NH3+]</smiles> is A primary ammonium ion obtained by protonation of the primary amino function of indol-3-ylmethylamine; major species at pH 7.3. It is a conjugate acid of indol-3-ylmethylamine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>C1CC(=O)OC1C(=O)O</smiles> is a gamma-lactone resulting from the formal intramolecular condensation of the alcoholic hydroxy group of 2-hydroxyglutaric acid with the carboxy group at position 5. It is a gamma-lactone and a monocarboxylic acid.
The molecule <smiles>CCCCC/C=C\\C=C\\CCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (10E,12Z)-octadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (10E,12Z)-octadecadienoic acid.
The molecule <smiles>C(CCN)C[C@@H](C(=O)O)NC(=O)[C@H](CO)N</smiles> is a dipeptide composed of L-serine and L-lysine joined by a peptide linkage. It is a constituent of bacterial cell wall peptidoglycan type A11.14 and A3alpha. It has a role as a bacterial metabolite. It derives from a L-serine and a L-lysine.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCCO</smiles> is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and one of the hydroxy groups of ethylene glycol. It is an ingredient in many personal care products and cosmetics. It has the role of nonionic surfactant. It has the role of emulsifier. It has the role of plasticiser. Its functional parent is ethylene glycol. It is also related to or classified as octadecanoate ester . It is also related to or classified as long-chain primary fatty alcohol .
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose consisting of a beta-D-glucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is D-galactopyranose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-phenylalanine and L-alanine residues. It has the role of metabolite. Its functional parent is L-alanine. Its functional parent is L-phenylalanine. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 33:1 in which the 1- and 2-acyl groups are specified as pentadecanoyl and oleoyl respectively. It derives from a pentadecanoic acid and an oleic acid.
The molecule <smiles>C(CC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](C(=O)O)N</smiles> is an oligopeptide comprising nine D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.
The molecule <smiles>C1=CC(=C(C=C1[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O</smiles> is a taxifolin that has (2R,3S)-configuration. It has a role as a metabolite. It is an enantiomer of a (+)-epitaxifolin.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C([O-])=O</smiles> is conjugate base of 2-oxophytanic acid. Its functional parent is hexadecanoic acid. Its functional parent is hexadecanoate. It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a HEPE(1-) that is the conjugate base of 15(S)-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a HEPE(1-) and a long-chain fatty acid anion. It is a conjugate base of a 15(S)-HEPE. It is an enantiomer of a 15(R)-HEPE(1-).
The molecule <smiles>NC[C@@H](CC[C@H](N)C(O)=O)OP(O)(O)=O</smiles> is the 5-phosphonooxy derivative of L-lysine having erythro-stereochemistry. It is a conjugate acid of erythro-5-phosphonatoooxy-L-lysinium(1-). It is also related to or classified as O-phosphoamino acid, L-lysine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CN1/C(=C\\C=C\\C2=CC=[N+](C3=CC=CC=C23)CCC(=[N+](C)C)CCCC(=[N+](C)C)CC[N+]4=CC=C(C5=CC=CC=C45)/C=C/C=C\\6/OC7=CC=CC=C7N6C)/OC8=CC=CC=C18</smiles> is the tetracation of YoYo-1 dye. It has a role as a fluorochrome. It is a benzoxazolium ion, a quinolinium ion, a cyanine dye and an iminium ion.
The molecule <smiles>O1C2=C(C(C3=C(C(OC(C(OC=4C(N(C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])=C(C(=C(C4[H])[H])[H])[H])([H])[H])([H])[H])=C(N(C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(=C3[H])[H])[H])=C5C1=C(C(=O)C(=C5[H])[H])[H])C(=C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=C2[H])[H])[H]</smiles> is A fluorescent calcium indicator commonly used in cell biology and molecular biology research to measure intracellular calcium levels. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=CC(=C(C=C1N=NC2=CC(=C(C=C2)OC)S(=O)(=O)[O-])OC)N.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonic acid. Occasionally used for the selective staining of amyloid. It has a role as a histological dye and a fluorochrome. It contains a 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate.
The molecule <smiles>C(CCCCC(=O)O)CCCC(=O)CCCCCCO</smiles> is an omega-hydroxy-long-chain fatty acid that is hexadecanoic acid substituted by an oxo group at position 10 and by a hydroxy group at position 16. It has a role as a plant metabolite. It is an oxo fatty acid and an omega-hydroxy-long-chain fatty acid.
The molecule <smiles>C[C@H]1[C@@H]2[C@@]3(CC[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)OC3=O)C)[C@H](CC1=C)O</smiles> is a hexacyclic triterpenoid that is 13,28-epoxyursan-28-one with a terminal double bond between positions 20(30) and is substituted by hydroxy groups at position 3 and 22 (the 3beta,19alpha,22alpha stereoisomer). It is a taraxastane-type triterpene isolated from Hypericum oblongifolium and exhibits enzyme inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a gamma-lactone, a bridged compound, a diol, a hexacyclic triterpenoid and a secondary alcohol. It derives from a hydride of a taraxastane.
The molecule <smiles>O=C(C[S+]1CCCC1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2</smiles> is 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate. Its functional parent is idramantone. It is also related to or classified as organic salt.
The molecule <smiles>CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl</smiles> is an organic thiophosphate, an organophosphate insecticide, an organochlorine insecticide and a member of monochlorobenzenes. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 4-bromo-2-chlorophenol.
The molecule <smiles>CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCCN2CCN(C)CC2)C(Cl)=C1O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid with the amino group of ethyl L-phenylalaninate. It inhibits cytokine production in human peripheral blood mononuclear cells (PBMC's) without causing immunosuppression. It has the role of CPSF3 inhibitor. It has the role of antineoplastic agent. It has the role of prodrug. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It is also related to or classified as secondary carboxamide .  It is also related to or classified as dichlorobenzene . It is also related to or classified as ethyl ester . It is also related to or classified as phenols . It is also related to or classified as benzamides, aromatic ether, N-methylpiperazine, L-phenylalanine derivative.
The molecule <smiles>C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a sesquiterpene alkaloid that has been isolated from Tripterygium wilfordii and exhibits immunosuppressive and insecticidal properties. It was found to be identical with euonine, previously isolated from Euonymous sieboldiana. It has a role as a plant metabolite, an immunosuppressive agent and an insecticide. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
The molecule <smiles>S1C=2C(N3CCOCC3)=NC(=NC2C=C1)C4=CC(O)=CC=C4</smiles> is PI3-Kinase alpha Inhibitor 2. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1=CC(=C(C=C1C2=C([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)[O-]</smiles> is an organic anion that is the conjugate base of (4S)-2,3-dehydroleucocyanidin, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (4S)-2,3-dehydroleucocyanidin.
The molecule <smiles>COc1c2ccoc2cc2oc(=O)ccc12</smiles> is A 5-methoxyfurocoumarin that is psoralen substituted by a methoxy group at position 5. It has the role of hepatoprotective agent. It has the role of plant metabolite. Its functional parent is psoralen.  It is also related to or classified as 5-methoxyfurocoumarin . It is also related to or classified as psoralens, organic heterotricyclic compound.
The molecule <smiles>C=C1C[C@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is an L-glutamyl amino acid that is (2S,4S)-hypoglycin A in which the amino group has been acylated by the gamma-carboxy group of L-glutamic acid. It has a role as a phytotoxin and a plant metabolite. It is a member of cyclopropanes, an olefinic compound and a 5-L-glutamyl amino acid. It derives from a (2S,4S)-hypoglycin A.
The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)O)OC)C/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)/CCC=C(C)C</smiles> is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-octaprenyl group at position 6. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones.
The molecule <smiles>CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C</smiles> is a sulfonic acid containing the camphorsulfonate anion. It derives from a camphor. It is a conjugate acid of a camphorsulfonate anion.
The molecule <smiles>CCCCCCCCCCCCCO</smiles> is A long-chain primary fatty alcohol that is tridecane substituted by a hydroxy group at position 1. It has the role of plant metabolite. It has the role of bacterial metabolite. It has the role of human metabolite.  It is also related to or classified as long-chain primary fatty alcohol . It is also related to or classified as tridecanol.
The molecule <smiles>CCCCCCCCCC(CC(=O)[O-])O</smiles> is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a medium-chain fatty acid anion and a 3-hydroxy fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3-hydroxylauric acid.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS[Fe-]1(SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)S[Fe-](SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)(SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)S1)C(=O)NCC([O-])=O)C([O-])=O</smiles> is A glutathione-coordinated [2Fe-2S] cluster; major species at pH 7.3. It is also related to or classified as iron-sulfur cluster.
The molecule <smiles>O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O</smiles> is A derivative of alpha-D-ribose having a phosphate group at the 5-position and a diphosphate at the 1-position. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is alpha-D-ribose. It is a conjugate acid of 5-O-phosphonato-alpha-D-ribofuranosyl diphosphate(5-). It is also related to or classified as 5-O-phosphono-D-ribofuranosyl diphosphate .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC=CC=C4)C=C(O)C2)CO</smiles> is Pinocembrin 5-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[Mn](=O)=O</smiles> is A manganese molecular entity with formula MnO2. It is also related to or classified as metal oxide, manganese molecular entity.