mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(CC(O)=O)c2cc(F)ccc2C\1=C/c1ccc(cc1)S(C)(=O)=O</smiles> is A sulfone metabolite of sulindac that inhibits cell growth by inducing apoptosis independently of cyclooxygenase inhibition. It inhibits the development and induces regression of premalignant adenomatous polyps.  Lipoxygenase and Cox-2 inhibitor. It has the role of cyclooxygenase 2 inhibitor. It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It has the role of apoptosis inducer. Its functional parent is sulindac.  It is also related to or classified as sulfone . It is also related to or classified as organofluorine compound . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC(C)(C)NC[C@@H](COC1=CC=CC2=C1C[C@@H]([C@@H](C2)O)O)O</smiles> is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2S,3R,2'R)-nadolol.
The molecule <smiles>CC1=C2C(=CC(=C1OC)O)[C@@]3(CC[C@]4([C@@H]5C[C@](CC[C@@]5(CC[C@@]4(C3=CC2=O)C)C)(C)C(=O)O)C)C</smiles> is a pentacyclic triterpenoid with formula C30H40O5, originally isolated from Tripterygium doianum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid, a cyclic terpene ketone, an enone, an aromatic ether and a member of phenols.
The molecule <smiles>COc1ccc(cc1O)[C@H]1Oc2cc(OC)c(OC)cc2[C@@H]1C</smiles> is A member of the class of  1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by methoxy groups at positions 5 and 6, a methyl group at position 3 and a 3-hydroxy-4-methoxyphenyl group at position 2. It is isolated from Pterocarpus santalinus. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, 1-benzofurans.
The molecule <smiles>[H][N-][N--]</smiles> is diazanetriide. It is a conjugate acid of dinitride(4-). It is also related to or classified as nitrogen hydride.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)[C@@H](CCC(C)(C)O)O</smiles> is a 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta, 14alpha, 22 pro-R and 25 positions. It is a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 25-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It is a conjugate acid of a 2-deoxyecdysone 22-phosphate(2-). It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(=C)CCC=C(C)C)C</smiles> is a diterpenoid that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by methyl groups at positions 4a and 8 and a 6-methylhepta-1,5-dien-2-yl group at position 2 (the 2S,4aR,8aR-stereoisomer). It has been isolated from from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbobicyclic compound and a member of octahydronaphthalenes.
The molecule <smiles>CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O</smiles> is an amidobenzoic acid obtained by formal condensation of the carboxy group of (5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid with the anilino group of 4-aminobenzoic acid. A selective RARalpha agonist. It has the role of antineoplastic agent. It has the role of retinoic acid receptor alpha/beta agonist. It is also related to or classified as tetralins, amidobenzoic acid.
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)CCCCCCCC2=CC=C(C=C2)C(F)(F)F)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-[(4-trifluoromethyl)phenyl]octanoyl group attached to the nitrogen. It is a glycophytoceramide and an alpha-D-galactose.
The molecule <smiles>COc1cc2oc(c(C)c2cc1O)-c1ccc(O)cc1</smiles> is pterolinus B. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as polyphenol, aromatic ether, 1-benzofurans.
The molecule <smiles>C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br</smiles> is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 5, 2', and 4' positions have been replaced by bromines.
The molecule <smiles>Fc1ccc(OCCCN2CCC3(CC2)N(CNC3=O)c2ccccc2)cc1</smiles> is an azaspiro compound that consists of 1,3,8-triazaspiro[4.5]decan-4-one having a phenyl group attached to N-1 and a 3-(4-fluorophenoxy)propyl attached to N-8. Selective 5-HT antagonist, which binds to 5-HT2 sites as potently as spiperone but has lower affinity for 5-HT2C receptors. Also a high affinity D2 receptor antagonist (Ki = 3 nM). Lacks the disruptive effect of spiperone on animal behaviour. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist.    It is also related to or classified as organofluorine compound . It is also related to or classified as piperidines, aromatic ether, azaspiro compound, tertiary amino compound.
The molecule <smiles>CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCN</smiles> is a sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)naphthalene-1-sulfonic acid with one of the amino groups of cadaverine. It has a role as a fluorochrome, a protective agent and an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is a sulfonamide, an aminonaphthalene, a tertiary amino compound and a primary amino compound. It derives from a cadaverine.
The molecule <smiles>COc1ccc(cc1O)-c1c(C)oc2cc(OC)c(O)cc12</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a 3-hydroxy-4-methoxyphenyl group at position 3 and a methyl group at position 2. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as polyphenol, aromatic ether, 1-benzofurans.
The molecule <smiles>[K+].COc1cc(ccc1O)S([O-])(=O)=O</smiles> is an organic potassium salt having 4-hydroxy-3-methoxybenzene-1-sulfonate as the counterion. Commonly used as an expectorant. It has the role of expectorant. It is also related to or classified as potassium salt, organosulfonate salt.
The molecule <smiles>C1=CC2=C(C=C1NC(=O)CCCC(=O)O)NC(=N2)N</smiles> is a dicarboxylic acid monoamide obtained by formal condensation of the 6-amino group of 2,6-diaminobenzimidazole with one of the carboxy groups of glutaric acid. It has a role as a hapten. It is a monocarboxylic acid, a member of benzimidazoles and a dicarboxylic acid monoamide. It is a tautomer of a 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid zwitterion.
The molecule <smiles>CC(=O)N/C=C(/C(CO)C(=O)[O-])\\C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid. It derives from a succinate(2-). It is a conjugate base of a 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid.
The molecule <smiles>[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(C)=C(CCC([O-])=O)C(C3C)=[N+]41)=C(CCC([O-])=O)[C@]6(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]25C</smiles> is A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-7. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>OC=1C=2C3=C(C=CC2C4=CC=CC=C4)C(=O)C=CC3=CC1O</smiles> is 5,6-Dihydroxy-7-phenyl-1H-phenalen-1-one. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>C[C@H]\\1CC/C=C(/CC[C@H](/C=C1)C(C)(C)O)\\C</smiles> is a germacrane sesquiterpenoid obtained from germacrane by hydroxylation at C(11) together with dehydrogenation across the C(1)-C(10) and C(5)-C(6) bonds. It is a germacrane sesquiterpenoid and a tertiary alcohol.
The molecule <smiles>OC(=O)C(Cl)Br</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by bromine while a second is replaced by chlorine. A low-melting (27.5-31.5degreeC), hygroscopic crystalline solid, it can be formed during the disinfection (by chlorination) of water that contains bromide ions and organic matter, so can occur in drinking water as a byproduct of the disinfection process. It is also related to or classified as 2-bromocarboxylic acid .  It is also related to or classified as organochlorine compound . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC(C)(C)C1=C(C=CC(=C1)O)O</smiles> is a member of the class of hydroquinones in which one of the ring hydrogens of hydroquinone is replaced by a tert-butyl group. It has a role as a food antioxidant.
The molecule <smiles>COc1cc(C=O)cc(OC)c1O</smiles> is A  hydroxybenzaldehyde that is 4-hydroxybenzaldehyde substituted by methoxy groups at positions 3 and 5. Isolated from Pisonia aculeata and Panax japonicus var. major, it exhibits hypoglycemic activity. It has the role of hypoglycemic agent. It has the role of plant metabolite. It is also related to or classified as hydroxybenzaldehyde . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#26 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#26 and a (3R)-3,15-dihydroxypentadecanoic acid. It is a conjugate acid of a bhos#26(1-).
The molecule <smiles>C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC(=C(C6)OC)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])O</smiles> is A monoterpenoid indole alkaloid that is brucine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. Its functional parent is brucine.    It is also related to or classified as hemiaminal . It is also related to or classified as delta-lactam . It is also related to or classified as aromatic ether, organic heteroheptacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride that has stearoyl as the acyl group. It has a role as an algal metabolite and a Caenorhabditis elegans metabolite.
The molecule <smiles>[Ca++].[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is inorganic nitrate salt of calcium. It has the role of fertilizer. It is also related to or classified as calcium salt, inorganic nitrate salt.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-hexadecanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyltaurine.
The molecule <smiles>COC(=O)\C=C\c1ccc(O)c(OC)c1</smiles> is A cinnamate ester that is the methyl ester of ferulic acid. It has been isolated from Pisonia aculeata. It has the role of plant metabolite. Its functional parent is trans-ferulic acid. It is also related to or classified as guaiacols . It is also related to or classified as methyl ester . It is also related to or classified as cinnamate ester.
The molecule <smiles>CC1=CC(=CC2=C1C=CC(=C2C(=O)O)O)OC</smiles> is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2, 5 and 7 by hydroxy, methyl and methoxy groups respectively. It has a role as a bacterial metabolite. It is a naphthoic acid, a member of naphthols and a methoxynaphthalene.
The molecule <smiles>C(CCCN)CCCN=C(N)N</smiles> is a member of the class of guanidines in which the imino hydrogen of guanidine itself has been replaced by a 7-aminoheptyl group. It is an inhibitor of deoxyhypusine synthase activity (GO:0034038). It has a role as an EC 2.5.1.46 (deoxyhypusine synthase) inhibitor and an antineoplastic agent. It is a member of guanidines and a primary amino compound.
The molecule <smiles>C1=COC=C1C=O</smiles> is an aldehyde that is furan substituted by a formyl group at position 3. It has a role as a metabolite. It is a member of furans and an aldehyde. It derives from a hydride of a furan.
The molecule <smiles>CSc1ccc2Sc3ccccc3CC([NH+]3CC[NH+](C)CC3)c2c1</smiles> is A doubly-charged organic cation arising from protonation of the two tertiary amino functions of methiothepin. It is a conjugate acid of methiothepin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)CO</smiles> is a lignan that is (+)-lariciresinol substituted by a methoxy group at position 5'. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a dimethoxybenzene and a member of phenols. It derives from a (+)-lariciresinol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O</smiles> is an aminoglycan consisting of beta-(1->4)-linked N-acetyl-D-glucosamine residues. It has a role as a vulnerary, a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an aminoglycan and a N-acylglucosamine.
The molecule <smiles>COc1ccc(CCNC(=O)\C=C\c2ccc(O)c(OC)c2)cc1O</smiles> is A member of the class of cinnamamides that is an enamide obtained by the formal condensation of ferulic acid with 4'-O-methyldopamine. It has been isolated from  Pisonia aculeata. It has the role of plant metabolite. Its functional parent is trans-ferulic acid. It is also related to or classified as guaiacols . It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>CC[C@H]1C[C@@H](C)C(=O)\C=C\C(C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)N(C)C</smiles> is A macrolide antibiotic that is tylactone having a beta-D-mycaminosyl residue attached at position 5. It has the role of metabolite. Its functional parent is tylactone.  It is also related to or classified as enone . It is also related to or classified as macrolide antibiotic, monosaccharide derivative.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
The molecule <smiles>CCN(CC)CC#CCOC(=O)[C@@](C1CCCCC1)(C2=CC=CC=C2)O</smiles> is a 4-(diethylamino)but-2-yn-1-ol that has R configuration. It is responsible for virtually all of the antimuscarinic activity of (racemic) oxybutynin. It has a role as a cholinergic antagonist, a calcium channel blocker and a local anaesthetic. It is an enantiomer of an esoxybutynin.
The molecule <smiles>CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1</smiles> is A dibenzothiepine that is 10,11-dihydrodibenzo[b,f]thiepine bearing additional methylthio and 4-methylpiperazin-1-yl substituents at positions 8 and 10 respectively. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has the role of geroprotector. It has the role of antipsychotic agent. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It is also related to or classified as aryl sulfide, dibenzothiepine, N-alkylpiperazine, tertiary amino compound.
The molecule <smiles>CCOP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of ethyl phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as an epitope, a phosphoantigen and a metabolite. It is a conjugate base of an ethyl hydrogen phosphate(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is octadecanoic acid (stearic acid) in which the hydrogens at position 2 have been replaced by an oxo group. It derives from an octadecanoic acid. It is a conjugate acid of a 2-oxooctadecanoate.
The molecule <smiles>Cc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O</smiles> is A member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 2' and methyl group at positions 6 and 8. It has been isolated from Pisonia aculeata. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as 2'-hydroxyisoflavones . It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>C(C(CCCCC)[NH3+])([O-])=O</smiles> is an alpha-amino acid zwitterion that is 2-aminoheptanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>C[C@@H]1[C@H](CC[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)[NH3+]</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of a dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose.
The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)[C@H]([C@@H](O2)C3=CC=CC=C3)O)C)O</smiles> is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of dihydroflavonols, a trihydroxyflavanone and a secondary alpha-hydroxy ketone.
The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3</smiles> is an atropine with a 2S-configuration. It derives from a (S)-tropic acid. It is a conjugate base of a (S)-atropinium.
The molecule <smiles>C(=O)(O)C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO</smiles> is an oxo monocarboxylic acid that is (+)-7-isojasmonic acid in which one of the hydrogens of the side-chain methyl group is replaced by a hydroxy group. It has the role of jasmonates. It has the role of plant metabolite. Its functional parent is (+)-7-isojasmonic acid. It is a conjugate acid of tuberonate. It is also related to or classified as homoallylic alcohol . It is also related to or classified as primary alcohol . It is also related to or classified as oxo monocarboxylic acid, cyclopentanones.
The molecule <smiles>OC(=O)\C=C/C(O)=O.CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1</smiles> is A maleate salt obtained by reaction of methiothepin with one equivalent of maleic acid. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has the role of antipsychotic agent. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It is also related to or classified as maleate salt.
The molecule <smiles>CC1CC=C(C(C1(C)C)/C=C/C(=O)C)C</smiles> is a methyl ketone that is alpha-ionone in which a hydrogen at position 5 of the cyclohex-2-en-1-yl ring is substituted by a methyl group. It is a methyl ketone and an enone. It derives from an alpha-ionone.
The molecule <smiles>CC[C@H](C)C[C@@H](C1=NC(=C(O1)C2=CNC3=CC=CC=C32)C(=O)O)N(C)C</smiles> is an indole alkaloid isolated from the red alga Martensia fragilis and has been shown to inhibit lipid peroxidation. It has a role as a metabolite and an antioxidant. It is an indole alkaloid, a member of 1,3-oxazoles, a tertiary amino compound and a monocarboxylic acid.
The molecule <smiles>COc1c(O)cc2OC(CC(=O)c2c1O)c1ccccc1</smiles> is A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 6. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has the role of antitubercular agent. It has the role of plant metabolite. It is also related to or classified as monomethoxyflavanone, dihydroxyflavanone.
The molecule <smiles>C1[C@@H]([C@@H]([C@H](OC1O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])O</smiles> is A thromboxane anion that is the conjugate base of thromboxane B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as thromboxane anion.
The molecule <smiles>C[N+](C)(C)C(CCC(=O)[O-])OC(=O)CCCCCCC(=O)O</smiles> is an O-acylcarnitine having suberoyl (7-carboxyheptanoyl) as the acyl substituent. It has a role as a metabolite. It derives from a suberic acid. It is a conjugate acid of an O-suberoylcarnitine(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC=C(C=C2)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-[3-(4-methylphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>OC(=O)c1ccc2[nH]cc(CCCC[NH+]3CCC(=CC3)c3ccccc3)c2c1</smiles> is an organic cation that is the conjugate acid of carmoxirole, arising from protonation of the tertiary amino group. It is a conjugate acid of carmoxirole. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[NH4+].C1(=NC=C(C=C1C(=O)[O-])COC)C=2NC([C@](N2)(C)C(C)C)=O</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazamox with 1 mol eq. of ammonia. It is also related to or classified as ammonium salt.
The molecule <smiles>CC[C@H](C)/C=C(\\C)/C=C/C(=O)C1=C2C[C@H]([C@](C(=O)C2=CO1)(C)O)O</smiles> is a member of the class of 2-benzofurans that is 6,7-dihydro-2-benzofuran-4(5H)-one that is substituted at positions 5 and 6 by hydroxy groups, at position 5 by a methyl group and at position 1 by a (2E,4E,6S)-4,6-dimethylocta-2,4-dienoyl group (the 5S,6R-diastereoisomer). A polyketide that was first obtained from the fungus Aspergillus nidulans by using a genomic mining approach. It has a role as an antineoplastic agent and a fungal metabolite. It is a member of 2-benzofurans, a tertiary alcohol, a secondary alcohol, a cyclic ketone, a diol, a polyketide and a tertiary alpha-hydroxy ketone.
The molecule <smiles>Cc1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A member of the class of chromones in which the 1,4-benzopyrone skeleton is substituted with a methyl group at position 2 and with hydroxy groups at positions 5 and 7.  A natural product, it is found in Pisonia aculeata. It has the role of plant metabolite. It is a conjugate acid of noreugenin(1-). It is also related to or classified as chromones, resorcinols.