jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1C2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
The molecule is a tetrahydrofolate and a dicarboxylic acid dianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5,10-methylenetetrahydrofolic acid.
SMILES: C1=CN=CC=C1C(=O)NN
The molecule is a carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine. It has a role as an antitubercular agent and a drug allergen. It derives from an isonicotinic acid.
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
The molecule is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has hexadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, a bronchoconstrictor agent, a hematologic agent and a vasodilator agent.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenol diphosphate compound having twelve prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
SMILES: C1C[N+]2(CCC1[C@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5.[Br-]
The molecule is a quaternary ammonium salt that is the bromide salt of aclidinium. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a muscarinic antagonist and a bronchodilator agent. It is a quaternary ammonium salt and an organic bromide salt. It contains an aclidinium.
SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2
The molecule is an alanine derivative that is the N-furoyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide, a member of furans and a methyl ester.
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
The molecule is the conjugate base of isovitexin 2''-O-beta-D-glucoside arising from selective deprotonation of 6-hydroxy group; major species at pH 7.3. It is a conjugate base of an isovitexin 2''-O-beta-D-glucoside.
SMILES: CC(C)CCCCCCCCCCCCCCCCCCCO
The molecule is a long-chain primary fatty alcohol that is henicosan-1-ol substituted by a methyl group at position 20. It derives from a henicosan-1-ol. It derives from a hydride of a henicosane.
SMILES: C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2C[C@H]([C@@]1(OC3)O)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C
The molecule is a tricyclic diterpenoid having formula C30H48O5, originally isolated from the bark of Tripterygium wilfordii. It is a hexacyclic triterpenoid, a diol, a hydroxy monocarboxylic acid and a cyclic hemiketal. It derives from a hydride of a friedelane.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCC(=O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 3-hydroxypropanoic acid with ascarylopyranose (the alpha anomer). A major component of the dauer pheromone of the nematode Caenorhabditis elegans, it synergises with ascr#2 and ascr#3 as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause. It has a role as a pheromone and a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 3-hydroxypropionic acid. It is a conjugate acid of an ascr#5(1-).
SMILES: CCCCC/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCC(=O)O
The molecule is an oxoicosatetraenoic acid that is (5Z,8Z,12E,14Z)-icosatetraenoic acid bearing a single oxo substituent located at position 12. It has a role as a human metabolite. It is an oxoicosatetraenoic acid and an enone. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11-oxo-ETE(1-).
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])[NH3+]
The molecule is a peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus of Phe-Arg; major species at pH 7.3. It is a conjugate acid of a Phe-Arg.
SMILES: CCOC(=O)C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)O)CC(=O)O
The molecule is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 4 by an ethoxycarbonyl group, while the other is substituted by a carboxymethyl group at position 3 and a hydroxy group at position 4. It is a potent and selective inhibitor of 15-hydroxyprostaglandin dehydrogenase (15-hydroxy-PGDH). It has a role as an EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor. It is a dicarboxylic acid monoester, an ethyl ester, a member of azobenzenes and a member of phenols.
SMILES: CC(=O)NCCS(=O)(=O)O
The molecule is an amino sulfonic acid that is taurine substituted by an acetyl group at the N atom. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a member of acetamides and an organosulfonic acid. It derives from a taurine. It is a conjugate acid of an acetyltaurine(1-).
SMILES: C1=CC(=C(C=C1O)C(=O)O)C(=O)O
The molecule is a benzenedicarboxylic acid that is phthalic acid in which the hydrogen at position 4 is substituted by a hydroxy group. It is a benzenedicarboxylic acid and a member of phenols. It derives from a phthalic acid.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC)O
The molecule is a beta-D-glucosylceramide in which the ceramide N-acyl group is specified as octanoyl. It is an organic molecular entity, a C8 beta-D-glycosyl N-acylsphingosine and a beta-D-glucosyl-N-acylsphingosine.
SMILES: CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H]([C@H]([C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)O)OC(=O)/C=C/C4=CC=C(C=C4)O)C)(C)C/C=C(/C)\\C=C
The molecule is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a cinnamate ester and a butyrate ester.
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC
The molecule is a biflavonoid that consists of two units of 5,7-dihydroxy-4'-methoxyflavanone attached at the C-3 position. Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has a role as an antifungal agent, an antimitotic and a plant metabolite. It is a biflavonoid, a hydroxyflavanone, a ring assembly and a member of 4'-methoxyflavanones.
SMILES: CC(C)OC(=O)NC1=CC(=CC=C1)Cl
The molecule is a carbamate ester that is the isopropyl ester of 3-chlorophenylcarbamic acid. It has a role as a herbicide and a plant growth retardant. It is a carbamate ester, a member of benzenes and a member of monochlorobenzenes.
SMILES: C1CCC(CC1)N=C=O
The molecule is an isocyanate comprising a cyclohexane core with a single isocyanato substituent. It has a role as an allergen.
SMILES: CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC.Cl
The molecule is a hydrochloride obtained by combining ivabradine with one molar equivalent of hydrochloric acid. Used to treat patients with angina who have intolerance to beta blockers and/or heart failure. It has a role as a cardiotonic drug. It contains an ivabradine(1+).
SMILES: C(CC(C(=O)O)N)CN=C(N)N
The molecule is an alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group. It has a role as a fundamental metabolite. It is an alpha-amino acid, a member of guanidines and a polar amino acid. It contains a 3-carbamimidamidopropyl group. It is a conjugate base of an argininium(1+). It is a conjugate acid of an argininate.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)([O-])[O-])O
The molecule is an organophosphate oxoanion that is the dianion of 2'-deoxy-2-hydroxyadenosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a 2-hydroxy-dAMP.
SMILES: CC(=C)C=C
The molecule is a hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds. It has a role as a plant metabolite. It is an alkadiene, a hemiterpene and a volatile organic compound.
SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C
The molecule is a steroid lactone that is 17alpha-pregn-4-ene-21,17-carbolactone substituted by an oxo group at position 3 and an alpha-acetylsulfanyl group at position 7. It has a role as a diuretic, an aldosterone antagonist, an antihypertensive agent, an environmental contaminant and a xenobiotic. It is a steroid lactone, an oxaspiro compound, a thioester and a 3-oxo-Delta(4) steroid.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)CO)O)O)O)O
The molecule is a linear amino pentasaccharide comprising lacto-N-neotetraose having an alpha-N-acetylneuraminyl residue attached at the 6-position of the galactosyl residue at the non-reducing end. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: Cl[Ir-2](Cl)(Cl)(Cl)(Cl)Cl
The molecule is a perchlorometallate anion having six chlorines and rhodium(IV) as the metal component. It is a perchlorometallate anion and an iridium coordination entity.
SMILES: C1=CC(=C(C=C1C[C@H](C(=O)[O-])[NH3+])O)O
The molecule is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of D-dopa. Major microspecies at pH 7.3. It is an enantiomer of a L-dopa zwitterion. It is a tautomer of a D-dopa.
SMILES: CCCCC/C=C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)O
The molecule is a prostaglandin J derivative comprising prostaglandin J2 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. It has a role as a metabolite, an electrophilic reagent and an insulin-sensitizing drug. It derives from a prostaglandin J2. It is a conjugate acid of a 15-deoxy-Delta(12,14)-prostaglandin J2(1-).
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]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O
The molecule is a disaccharide derivative that is luteolin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antibacterial agent and a metabolite. It is a neohesperidoside, a disaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a luteolin.
SMILES: CCC[NH2+][C@@H]1CCC2=C([C@@H]1C)C=CC=C2OC
The molecule is an organic cation obtained via protonation of the secondary amino function of (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin.
SMILES: C1[C@H]2[C@@H]([C@@H](S1=O)CCCCC(=O)O)NC(=O)N2
The molecule is a sulfoxide that is the S-oxide of biotin. It has a role as a metabolite. It is a member of biotins and a sulfoxide. It is a conjugate acid of a biotinate sulfoxide(1-).
SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C
The molecule is a steroid ester in which a 5alpha-androstane skeleton is C-3alpha- and C-17beta-disubstituted with acetoxy groups and 2beta- and 16beta-disubstituted with 1-methylpiperidinium-1-yl groups. It is a non-depolarizing curare-mimetic muscle relaxant. It has a role as a muscle relaxant, a cholinergic antagonist and a nicotinic antagonist. It is a steroid ester and an acetate ester.
SMILES: C1(=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
The molecule is a benzene-derived hexacarboxylic acid in which each carbon of benzene carries a carboxy substituent. It is a conjugate acid of a mellitic acid hexaanion.
SMILES: CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C
The molecule is a member of the class of phenols that is 2,4-dimethylphenol which is substituted at positions 3 and 6 by 4,5-dihydro-1H-imidazol-2-ylmethyl and tert-butyl groups, respectively. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used (generally as the hydrochloride salt) to relieve nasal congestion. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent, a nasal decongestant and a vasoconstrictor agent. It is a member of phenols, a carboxamidine and a member of imidazolines. It is a conjugate base of an oxymetazoline(1+).
SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-methionine. It derives from a L-asparagine and a L-methionine.
SMILES: CSCCCCCCCC[C@@H](C(=O)[O-])NO
The molecule is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-hexahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxyhexahomomethioninate. It is a conjugate base of a N-hydroxy-L-hexahomomethionine.
SMILES: CSCCCCCCC(C(=O)O)NO
The molecule is an N-hydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position. It derives from a tetrahomomethionine. It is a conjugate acid of a N-hydroxytetrahomomethioninate.
SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)OC
The molecule is the O-debenzoyl analogue of cocaine. It has a role as a central nervous system depressant, a peripheral nervous system drug, an analgesic, a metabolite, an opioid analgesic and a mouse metabolite. It is a tropane alkaloid, a methyl ester and a tertiary amino compound. It derives from an ecgonine. It is a conjugate base of an ecgoninium methyl ester(1+).
SMILES: C[C@H]1[C@@H]([C@@H]2C[C@@H]3N1[C@@H]4C2[C@H]([C@@]5(C4)C3=NC6=CC=CC=C56)OC(=O)C)C=O
The molecule is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-formyl group in place of the 20beta-ethyl side-chain. It derives from a hydride of an ajmalan.
SMILES: CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\\C=O)O)C=CC(O2)(C)C)C
The molecule is an organic heterohexacyclic compound that is the major chromenoxanthone pigment present in Garcinia morella Desr.seed coat extract. It has a role as an antineoplastic agent. It is an organic heterohexacyclic compound, a polycyclic cage, a member of phenols, a cyclic ether, a cyclic ketone and an aldehyde.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)[C@H](CO)O)O[C@@H]6[C@@H](CC(O[C@@H]6[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O
The molecule is a branched oligosaccharide phosphate comprising a D-galactose residue, a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the lgtA mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino hexasaccharide.
SMILES: CCCCOC(=O)CCC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)CCC(=O)OCCCC)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is a neolignan that is dibutyl 3,3'-biphenyl-3,3'-diyldipropanoate substituted by a beta-D-glucopyranosyloxy group at position 6, hydroxy group at position 6' and methoxy groups at positions 5 and 5' respectively. Isolated from the roots of Stellaria dichotoma var lanceolata, it exhibits anti-allergic activity. It has a role as an anti-allergic agent and a plant metabolite. It is a carboxylic ester, a member of biphenyls, a neolignan, a beta-D-glucoside and a member of guaiacols.
SMILES: C[C@H]([C@@H](C(=O)[O-])NC(=O)CCCCCCS)OP(=O)([O-])[O-]
The molecule is trianion of coenzyme B. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a coenzyme B.
SMILES: CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O
The molecule is the (-)-enantiomer of usnic acid. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a conjugate acid of a (-)-usnic acid(2-). It is an enantiomer of a (+)-usnic acid.
SMILES: CC/C=C\\C[C@@H](/C=C/C=C\\C=CC=C[C@@H]([C@@H](C/C=C\\CCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])[NH3+])O
The molecule is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a dicarboxylic acid monoanion, a docosanoid anion and a peptide anion. It is a conjugate base of an (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid.
SMILES: [C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O
The molecule is a carbohydrate acid derivative that is alpha-L-iduronic acid in which the hydroxy group at position 2 has been converted into the correspondinghydrogen sullfate derivative. It is a carbohydrate sulfate and a carbohydrate acid derivative.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C
The molecule is a steroid sulfate that is the 3-sulfooxy derivative of dehydroepiandrosterone. It has a role as an EC 2.7.1.33 (pantothenate kinase) inhibitor, a human metabolite and a mouse metabolite. It is a steroid sulfate and a 17-oxo steroid. It derives from a dehydroepiandrosterone. It is a conjugate acid of a dehydroepiandrosterone sulfate(1-).
SMILES: CC(=O)OCC1=CC(=C(C=C1)OC(=O)C)OC
The molecule is a phenyl acetate that is the diacetate obtained from the formal condensation of the two hydroxy groups of vanillyl alcohol with two molecules of acetic acid. It is a monomethoxybenzene and a member of phenyl acetates. It derives from a vanillyl alcohol.
SMILES: CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(S4)O)O
The molecule is an acyl-CoA that is the S-(5-hydroxythiophene-2-carbonyl) derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a 5-hydroxythiophene-2-carbonyl-CoA(5-).
SMILES: C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)O)O
The molecule is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group a position 4 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of catechols and a member of guaiacols.
SMILES: CC(=O)O[C@H]1C[C@@]([C@@H]2C=C[C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)(C)O
The molecule is a sesquiterpene lactone and an organic heterotricyclic compound that is 2,3,3a,4,5,6,6a,9,9a,9b-decahydroazuleno[4,5-b]furan substituted by an acetoxy group at position 4, hydroxy groups at positions 6 and 9, methyl groups at positions 6 and 9, a methylidene group at position 3 and an oxo group at position 2. It is a guaianolide isolated from Chrysanthemum boreale and has been shown to exhibit cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpene lactone, an organic heterotricyclic compound, an acetate ester, a tertiary alcohol and a gamma-lactone.
SMILES: C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)OC)O
The molecule is a pentacyclic triterpenoid that is the 23-monomethyl ester of gypsogenic acid. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a hydroxy carboxylic acid, a pentacyclic triterpenoid and a carboxylic ester. It derives from a gypsogenic acid. It derives from a hydride of an oleanane.
SMILES: C[N+](C)([11CH3])CCO.[Cl-]
The molecule is a quaternary ammonium salt that is the chloride salt of (11)C-choline. An intravenous radioactive diagnostic agent used as a tracer during positron emission tomography scans to help detect sites of recurrent prostate cancer. It has a role as a radioactive tracer, a radioactive imaging agent and a diagnostic agent. It is a chloride salt, a quaternary ammonium salt and an (11)C-modified compound. It contains an (11)C-choline.
SMILES: CCNC1=NC(=NC(=N1)SC)NC(C)(C)C
The molecule is a methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by a tert-butylamino and an ethylamino group at positions 2 and 4 respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methylthio-1,3,5-triazine and a diamino-1,3,5-triazine.
SMILES: C(C(=O)[O-])C(C[P+](=O)[O-])(C(=O)[O-])O
The molecule is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino group of phosphinomethylmalic acid. It is a conjugate base of a 2-phosphinomethylmalic acid.
SMILES: COCC(=O)CO
The molecule is an O-alkylglycerone that consists of glycerone bearing a single O-methyl substituent. It derives from a dihydroxyacetone and an acetone.
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
The molecule is the 5alpha-stereoisomer of androstane-3,17-dione. It has a role as a mouse metabolite. It is a 3-oxo-5alpha-steroid and an androstane-3,17-dione.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O
The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion obtained by global deprotonation of the phosphate OH groups of (1->4)-3,6-bis(phospho)-alpha-D-glucan; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)OCCN)O)CO)CO)O)O
The molecule is a pentasaccharide derivative consisting of beta-D-galactose at the reducing end linked glycosidically to a 2-aminoethyl group, while having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl moiety at the 3-position. It is a glycoside and a pentasaccharide derivative. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp.
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C1=CC=CC(=C1)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NCCNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCN)O
The molecule is an oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine. It has a role as a peptidomimetic.