mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=CC(=C1)O)C[C@@H](C(=O)O)N</smiles> is a hydroxyphenylalanine that is L-phenylalanine with a substituent hydroxy group at position 3. It has a role as a plant metabolite. It is a hydroxyphenylalanine, a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of phenols. It is a tautomer of a L-m-tyrosine zwitterion.
The molecule <smiles>CCCCCCCCC=CCCCCCCCC(=O)[O-]</smiles> is an octadecenoate in which the double bond is at C-9. It is a conjugate base of an octadec-9-enoic acid.
The molecule <smiles>O1[C@@H](OC=2C=3OC(C4=CC=C(O[C@@H]5OC[C@@H](O)C(O)C5O)C=C4)=C(O)C(=O)C3C(O)=CC2O)C(O)[C@@H](O)[C@H](O)C1</smiles> is Herbacetin 8,4'-dixyloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC=C(OC)C=C3)C(O)=CC(O)=C2O</smiles> is Takakin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C=C2)C3=CC=C(O)C=C3</smiles> is Heliannone B. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(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)O</smiles> is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxytetracosanoic acid. It is a hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a cerebronic acid. It is a conjugate acid of a 2-hydroxytetracosanoyl-CoA(4-).
The molecule <smiles>C=1C(=CC=CC1)C(CCCl)=O</smiles> is 3-chloro-1-phenyl-1-propanone.  It is also related to or classified as organochlorine compound . It is also related to or classified as acetophenones.
The molecule <smiles>O[C@H]1COC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-L-arabinose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[203Tl]</smiles> is the stable isotope of thallium with relative atomic mass 202.9723. The least abundant (29.524 atom percent) isotope of naturally occurring thallium.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC=3C4=C(C=CC=C4)N(C3)COC)CCC2</smiles> is Brevianamide X. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is A  morphinane alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties. It has the role of opioid analgesic. It has the role of xenobiotic. It has the role of prodrug. It has the role of antitussive. It has the role of opioid receptor agonist. It has the role of environmental contaminant. It has the role of drug allergen. Its functional parent is morphine. It is also related to or classified as morphinane alkaloid, organic heteropentacyclic compound.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O</smiles> is prostaglandin F1alpha. It has the role of human metabolite. It is also related to or classified as prostaglandins Falpha .
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C([C@H]([C@@H]3C=CC[C@@H]([C@@H]4[C@]([C@H](C1)O)(O4)C)C)O)=C)C</smiles> is Alachalasin D. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(O)=O</smiles> is A penicillin compound having a 6beta-(phenoxyacetyl)amino side-chain. It is a conjugate acid of phenoxymethylpenicillin(1-).  It is also related to or classified as penicillin . It is also related to or classified as penicillin allergen.
The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O</smiles> is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a polyphenol, a primary alcohol and a secondary alcohol.
The molecule <smiles>[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OCC(=C)C3CC[C@]4(C)C[C@@H](CC(C)=C4C3)O[C@@H]3O[C@]([H])([C@H](O)[C@H]3O)[C@@H](CO)O[C@@H]3O[C@@]([H])([C@H](O)CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A sesquiterpenoid glycoside obtained from Helminthosporium sacchari with formula C39H64O22. It is also related to or classified as glycoside . It is also related to or classified as sesquiterpenoid, carbobicyclic compound, carbohydrate derivative.
The molecule <smiles>C(C(C(C(C(C(C(C(S(N)(=O)=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F</smiles> is A perfluorinated compound that is perfluorooctane in which one of the terminal fluorines has been replace by a sulfamoyl group. It has the role of persistent organic pollutant.  It is also related to or classified as sulfonamide . It is also related to or classified as perfluorinated compound.
The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12</smiles> is JOJO-1 dye. It has the role of fluorochrome. It is also related to or classified as organic iodide salt.
The molecule <smiles>C12=CC=C(C=C1CC[C@@](O2)([C@H](CNC[C@@H]([C@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F.Cl</smiles> is A hydrochloride obtained by reaction of (R,S,S,S)-nebivolol with one equivalent of hydrochloric acid. It is also related to or classified as hydrochloride.
The molecule <smiles>O=C(CC1=C(C(OC)=C(CO)C(=C1)O)C=O)C</smiles> is Sporulosaldein A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 5-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is 5-hydroxypentanoic acid. It is a conjugate acid of oscr#9(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C(O)CCCCCC[C@@H]1[C@H]([C@@H](C[C@@H]1O)O)/C=C/[C@H](CCCCC)O</smiles> is A member of the class of prostaglandins Falpha that is prostaglandin F1alpha in which the carboxy group has been reduced to the corresponding primary alcohol. Its functional parent is prostaglandin F1alpha. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as primary alcohol .  It is also related to or classified as prostaglandins Falpha . It is also related to or classified as tetrol.
The molecule <smiles>Cn1cnc2[nH]c(=O)n(C)c(=O)c12</smiles> is A dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. It has the role of central nervous system stimulant. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It has the role of human blood serum metabolite. It is also related to or classified as dimethylxanthine.
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)C</smiles> is Laricitrin 3-(6''-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[Si-]</smiles> is silicide(1-). It is also related to or classified as monoatomic monoanion . It is also related to or classified as elemental silicon.
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid, L-phenylalanine and two L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-phenylalanine and a L-valine.
The molecule <smiles>CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1</smiles> is A member of the class of phenothiazines that is  phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has the role of calmodulin antagonist. It has the role of phenothiazine antipsychotic drug. It has the role of dopaminergic antagonist. It has the role of antiemetic. It has the role of EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It has the role of EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is also related to or classified as organofluorine compound . It is also related to or classified as phenothiazines, N-methylpiperazine, N-alkylpiperazine.
The molecule <smiles>O1CC(C2=C(OC)C=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3</smiles> is Sativanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is n-Acetylneuraminic acid with beta configuration at the anomeric centre. It has the role of epitope. Its functional parent is beta-neuraminic acid. It is a conjugate acid of N-acetyl-beta-neuraminate. It is also related to or classified as N-acetylneuraminic acid .
The molecule <smiles>NC(=N)NCCCCCCCCNCCCCCCCCNC(N)=N</smiles> is A member of the class of guanidines that is dioctylamine in which a hydrogen from each of the terminal methyl groups is replaced by a guanidino group. Once used as a fungicidal seed dressing, it is no longer approved for use in the European Union. It has the role of antifungal agrochemical. It is also related to or classified as guanidines, secondary amino compound, aliphatic nitrogen antifungal agent.
The molecule <smiles>O=C1O[C@H](C(=O)[C@]2([C@H]1[C@]3([C@H](O)C(=O)[C@@H]4C(C5(O[C@@H](C)[C@@H](O5)C)CC[C@]4([C@@H]3CC2=C)C)(C)C)C)C)C</smiles> is Spiroterreusnoid C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>ClC1=C(O)C2=C(O)C3=C(C(=O)C4(O)C5=C(OC)C=6C(=O)NC(C)=CC6C=C5CCC4C3=O)C(=C2C=C1O)C</smiles> is BE-19412A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-7-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E)-7-hydroxyhept-2-enoic acid. It is a conjugate acid of oscr#7(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C(C(CC(O)=O)=C)(O)=O</smiles> is A dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a carboxylic acid group. It has the role of fungal metabolite. It has the role of human metabolite. Its functional parent is succinic acid. It is a conjugate acid of itaconate(2-). It is also related to or classified as dicarboxylic fatty acid, olefinic compound, dicarboxylic acid.
The molecule <smiles>CC(=C)C1CCC(=CC1)C(O)=O</smiles> is perillic acid. It has the role of antineoplastic agent. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of perillate. It is also related to or classified as cyclohexenecarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>COC1=CC(=O)C(=CC1=O)c1coc2cc(O)ccc2c1=O</smiles> is A hydroxyisoflavone with a quinone structure in ring B. Isolated from Dalbergia parviflora, it exhibits antineoplastic and anti-inflammatory activities. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It is also related to or classified as 1,4-benzoquinones .   It is also related to or classified as oxoisoflavone . It is also related to or classified as hydroxyisoflavone, methoxyisoflavone.
The molecule <smiles>[Na+].COC1=NC(C)=NC(NC(=O)[N-]S(=O)(=O)C2=CC=CC=C2I)=N1</smiles> is the organic sodium salt of iofensulfuron. It is a cross-spectrum herbicide developed by Bayer for use in cereals, corn, soybeans, rice, turf and non-crops. It has the role of herbicide. It is also related to or classified as organic sodium salt.
The molecule <smiles>C=1(NC(=NC1)C(=O)C=2C=3C=CC(=CC3NC2)O)C=4C=5C=CC(=CC5NC4)Br</smiles> is an aromatic ketone that is imidazole that is substituted at positions 2 and 5 by (6-hydroxy-1H-indol-3-yl)carbonyl and 6-bromo-1H-indol-3-yl groups respectively. Isolated from Mediterranean shallow-water sponges Topsentia genetrix, and from Caribbean deep-sea sponges of the Halichondriidae family, it has antitumour and antiviral properties. Toxic to fish. It has the role of antiviral agent. It has the role of antineoplastic agent. It has the role of marine metabolite. It is also related to or classified as imidazoles, indole alkaloid, bromoindole, aromatic ketone, hydroxyindoles.
The molecule <smiles>CC1CN(C(O1)(C)C)C(=O)C(Cl)Cl</smiles> is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by two methyl groups, dichloroacetyl group and a methyl group at positions 2, 3 and 5, respectively. It is a herbicide safener. It has a role as a herbicide safener. It is a member of oxazolidines, a tertiary carboxamide and an organochlorine compound.
The molecule <smiles>COS(C)(=O)=O</smiles> is A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol. It has the role of alkylating agent. It has the role of mutagen. It has the role of genotoxin. It has the role of carcinogenic agent. It has the role of apoptosis inducer. It is also related to or classified as methanesulfonate ester .
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> is A dihydroxyflavone that is  chrysin substituted by a geranyl group at position 8. Its functional parent is chrysin.  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@H](O)[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O</smiles> is Epicoccin Q. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of adenosine 3',5'-bismonophosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 21-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is 21-hydroxyhenicosanoic acid. It is a conjugate acid of oscr#38(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>OC(=O)CC(=O)CC(=O)\C=C/C(O)=O</smiles> is 4-maleylacetoacetic acid. Its functional parent is oct-2-enedioic acid. It is a conjugate acid of 4-maleylacetoacetate. It is also related to or classified as oxo dicarboxylic acid, beta-diketone.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)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]([C@H](O9)CO)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.
The molecule <smiles>OS(=O)(=O)CCCN1CCOCC1</smiles> is A Good's buffer substance, pKa = 7.2 at 20 degreeC. It is a conjugate acid of 3-(N-morpholino)propanesulfonate. It is also related to or classified as organosulfonic acid . It is also related to or classified as morpholines, MOPS.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C=C(O)C2O)CO</smiles> is Carthamidin 5-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C(C1=CNC2=C1C=CC=C2)C3=NC(C4=CNC5=CC(Br)=CC=C54)=CN3</smiles> is an aromatic ketone that is imidazole which is substituted by a 1H-indole-3-carbonyl group and a 6-bromo-1H-indol-3-yl group at  positions 2 and 4, respectively. Isolated from the Mediterranean shallow-water sponge, Topsentia genetrix. It is a potent inhibitor of MRSA pyruvate kinase and exhibits antibacterial properties. It has the role of EC 2.7.1.40 (pyruvate kinase) inhibitor. It has the role of antibacterial agent. It has the role of marine metabolite. It is also related to or classified as imidazoles, indole alkaloid, bromoindole, aromatic ketone.
The molecule <smiles>C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+]#N</smiles> is the aromatic diazonium ion that is diazotised 3-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate.
The molecule <smiles>[Si+4]</smiles> is silicon(4+). It is also related to or classified as monoatomic tetracation . It is also related to or classified as elemental silicon.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(=C(OC4OC(C(O)C(O)C4O)CO)C(=O)C3C(O)=C2)C5=CC=C(OC)C=C5)CC=C(C)C)CO</smiles> is 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1CC(C(=O)C=2C1=C(C(O)=CC2O)C)C3=CC=C(OC)C=C3</smiles> is 5,7-Dihydroxy-4'-methoxy-8-methylisoflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)NCCCC(=O)CC(O)=O</smiles> is A 3-oxo monocarboxylic acid that is 3-oxohexanoic acid substituted at position 6 by an acetamido group. Its functional parent is 3-oxohexanoic acid. It is a conjugate acid of 6-acetamido-3-oxohexanoate. It is also related to or classified as acetamides, 3-oxo monocarboxylic acid.
The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C5)C(O)(C)C)C=C4)O</smiles> is Coumabiocin A.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is A cobalamin in which the central cobalt atom has an oxidation state of +2. It has the role of cofactor. It has the role of human metabolite. It is also related to or classified as cobalamin .
The molecule <smiles>C(=C(/O)\C=C/C(=O)O)\C(CC(=O)O)=O</smiles> is an oxodicarboxylic acid that is a tautomer of 4-maleylacetoacetic acid in which the carbonyl of the alpha,beta-unsaturated ketone moiety has tautomerised to the corresponding enol (the 2Z,4E isomer). It is also related to or classified as enol . It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>[C@@H](C)(C(=O)O)CN</smiles> is (S)-3-aminoisobutyric acid. It has the role of human metabolite. It is a conjugate acid of (S)-3-aminoisobutyrate. It is also related to or classified as 3-aminoisobutyric acid . It is also related to or classified as beta-amino acid.
The molecule <smiles>O=C(C1=CNC2=C1C=CC=C2)C3=N[C@@H](C4=CNC5=CC(Br)=CC=C54)CN3</smiles> is A member of the class of imidazolines that is 4,5-dihydro-1H-imidazole which is substituted by a 1H-indole-3-carbonyl group at position 2 and a 6-bromo-1H-indol-3-yl group at position 4S. It is a bisindole alkaloid isolated from the marine sponge, Spongosorites sp. It has the role of antineoplastic agent. It has the role of marine metabolite. It is also related to or classified as bisindole alkaloid, bromoindole, imidazolines, aromatic ketone.
The molecule <smiles>CC(=CCC/C(=C/CS)/C)C</smiles> is a thiol that is geraniol in which the hydroxy group has been replaced by a thiol group. It is a thiol, an olefinic compound and a monoterpenoid.
The molecule <smiles>OC(CCC[C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)C)C)(C)C</smiles> is 1alpha,25-dihydroxy-19-norvitamin d3 / 1alpha,25-dihydroxy-19-norcholecalciferol. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H]C([H])([H])F</smiles> is A member of the class of fluoromethanes that is methane in which a single hydrogen is substituted by a fluorine atom. It has the role of refrigerant. It is also related to or classified as methyl halides, fluoromethanes, fluorohydrocarbon.
The molecule <smiles>O(C(=O)CCCCCCC/C=C/C)C</smiles> is Methyl 9-undecenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1</smiles> is (1S,2S,4R)-limonene-1,2-diol. It is also related to or classified as limonene-1,2-diol . It is also related to or classified as limonene monoterpenoid.
The molecule <smiles>C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5[C@@H]3[C@@H](CC(=O)N5C6=CC=CC=C46)O</smiles> is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from Strychnos icaja and Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, a tertiary amino compound and a secondary alcohol.
The molecule <smiles>O=C1NC=2C(O)=C(C(=O)C(C2)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](CCC=C1C)OC)OC(=O)N)C)C)C</smiles> is 4,5-dihydro-17-O-demethylgeldanamycin. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>O=C1C2=C(OC(=C1)C3=CC(OCC=C(C)C)=C(OC)C=C3)C=C(OCC=C(C)C)C=C2O</smiles> is 7,3'-di-(gamma,gamma-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-21-hydroxyhenicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E)-21-hydroxyhenicos-2-enoic acid. It is a conjugate acid of oscr#37(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>N(CCC[C@@H](C(O)=O)N)(C(=O)/C=C(/CCO)\C)O</smiles> is an L-ornithine derivative obtained by formal condensation of the carboxy group of anhydromevalonic acid with the hydroxylamine nitrogen of N(5)-hydroxy-L-ornithine. It is also related to or classified as homoallylic alcohol . It is also related to or classified as L-ornithine derivative, hydroxamic acid, non-proteinogenic alpha-amino acid.