jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
The molecule is a triterpenoid saponin that is cycloastragenol with a 2-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl moiety attached at position 3 via a glycosidic linkage. It is a triterpenoid saponin and a disaccharide derivative. It derives from a cycloastragenol.
SMILES: C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4.Cl.Cl
The molecule is a hydrochloride salt that is obtained by reaction of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine with two equivalents of hydrogen chloride. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It contains a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA(4-).
SMILES: C(/C(=C/[O-])/C=C/C(=O)C(=O)O)C(=O)[O-]
The molecule is dicarboxylate anion of 5-formyl-2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 5-formyl-2-hydroxyhepta-2,4-dienedioic acid.
SMILES: CCCCC[C@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O)O
The molecule is a C20 hydroxy polyunsaturated fatty acid having (5S)-, (6R)- and (15R)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has a role as a metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid.
SMILES: C1=CC(=CC=C1CCC(=O)/C=C/C=C/C2=CC=C(C=C2)O)O
The molecule is a diarylheptanoid that is 4E-6E-dien-3-one substituted by 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and an enone.
SMILES: CC1=C([C@@]([C@@H](C[C@H]1O)C(=C)C)(C)CCC(=O)OC)CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C
The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a cyclic terpene ketone, a secondary alcohol, a triterpenoid and a methyl ester.
SMILES: CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1
The molecule is a benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a benzocycloheptapyridine and a tertiary amine.
SMILES: C(C(=O)O)NCC(=O)O
The molecule is an amino dicarboxylic acid that is glycine in which one of the hydrogens attached to the nitrogen is substituted by a carboxymethyl group. It has a role as a chelator. It is a glycine derivative, an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of an iminodiacetate.
SMILES: C1=C(C=[N+](C(=C1CCC(C(=O)O)N)CCCC(C(=O)O)N)CCCCC(C(=O)O)N)CCC(C(=O)O)N
The molecule is a pyridinium ion obtained by formal condensation of four molecules of lysine. It has a role as a biomarker. It is a pyridinium ion and a lysine derivative.
SMILES: CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N
The molecule is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (R)-configuration. A specific alpha1 adrenoceptor antagonist used (generally as its hydrochloride salt, tamsulosin hydrochloride) in the treatment of prostatic hyperplasia, chronic prostatitis, urinary retention, and help with the passage of kidney stones. It has a role as an alpha-adrenergic antagonist and an antineoplastic agent. It is a conjugate base of a tamsulosin(1+). It is an enantiomer of an ent-tamsulosin.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)CO)CO)O)O
The molecule is a linear amino trisaccharide consisting of N-acetyl-beta-Dglucosamine, alpha-D-galactose and D-galactose residues joined in sequence by (1->4) and (1->3)linkages respectively.
SMILES: CC1=NC2=C(C(=O)N1C(=O)C)[C@]3(C4=C(C(=CC=C4)F)N(C3=O)CC=C)C5=C(O2)C6=C(C=CC(=C6)F)OC5=O
The molecule is an organic heterohexacyclic compound and spirooxindole-type pyranopyrimidine spiro compound in which the shared atom of the spiro system is the carbon at position 3 of 1-allyl-7-fluoro-1,3-dihydro-2H-indol-2-one. It has a role as an antineoplastic agent. It is an organic heterohexacyclic compound, an organofluorine compound, a spiro compound and a member of oxindoles.
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@H]4COP(=O)(O4)O)O)O
The molecule is a flavin mononucleotide that is riboflavin (vitamin B2) in which the 4' and 5' hydroxy groups have been converted into a cyclic hydrogen phosphate ester. It has a role as a metabolite. It is a ribitol phosphate and a flavin mononucleotide. It derives from a riboflavin. It is a conjugate acid of a riboflavin cyclic 4',5'-phosphate(2-).
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCCCCCCCC(=O)NN)OC)O)O
The molecule is a glycoside consisting of an alpha-L-rhamnosyl residue glycosidically linked to an 8-hydrazinocarbonyloctyl group and which carries at O-2 a methyl substituent. It is a glycoside and a carbohydrazide. It derives from an alpha-L-rhamnopyranose.
SMILES: C[C@H](CC/C=C(/C)\\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)C)C)C
The molecule is a tetracyclic triterpenoid that is 3,4-secocycloarta-4(28),24-(Z)-diene substituted by carboxy groups at positions 3 and 26. Isolated from Schisandra henryi and Schisandra propinqua, it exhibits cytotoxic and anti-HIV activities. It has a role as a metabolite, an antineoplastic agent and a HIV-1 reverse transcriptase inhibitor. It is a tetracyclic triterpenoid and a dicarboxylic acid.
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\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)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[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OP(=O)(O)OC)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenyl phospho polysaccharide that consists of the polysaccharide 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(3-).
SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)NCCCC[C@@H](C(=O)O)N
The molecule is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of flucloxacillin by the epsilon-amino group of the L-lysine molecule. It contains a flucloxacilloyl group. It derives from a flucloxacillin.
SMILES: CCCCCCC(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
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyoctanoyl-CoA; major species at pH 7.3. It derives from an octanoyl-CoA(4-). It is a conjugate base of a 2-hydroxyoctanoyl-CoA.
SMILES: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O
The molecule is the methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->3)-alpha-D-mannose. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-mannose.
SMILES: C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3([C@@]15[C@H](O5)C(=O)[C@H]2C6=COC=C6)C)OC(=O)C7=CC=CC=C7)(C)C)C
The molecule is a limonoid that is epoxyazadiradione in which the acetyl group has been replaced by a benzoyl group. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a benzoate ester, a cyclic terpene ketone, a member of furans, a limonoid, a pentacyclic triterpenoid, a 3-oxo-Delta(1) steroid and an epoxy steroid. It derives from an epoxyazadiradione.
SMILES: C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)C6N(C2)CCO6
The molecule is a organic heterohexacyclic compound and diterpene alkaloid isolated from Aconitum anthora. In solution, it is a 2:1 mixture of readily interconvertible epimers at position 20 (the carbon attached to both the nitrogen and an oxygen atom). It has a role as a plant metabolite. It is a diterpene alkaloid, a terpene alkaloid fundamental parent, an organic heterohexacyclic compound and a secondary alcohol.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and palmitoleoyl respectively. It derives from an oleic acid and a palmitoleic acid. It is a tautomer of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
SMILES: CC1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)/C=C\\4/C(=C(C(=O)N4)C=C)C)C=C)C)C)CCC(=O)[O-])/NC1=O)CCC(=O)[O-]
The molecule is a linear tetrapyrrole anion obtained by deprotonation of both the carboxy groups of 15-oxo-beta-bilirubin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a 15-oxo-beta-bilirubin.
SMILES: CCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)OC3=CC(=C(C(=C3)O)C(=O)O)CCC)CCC
The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group at position 4 of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the carboxy group of 2,4-dihydroxy-6-pentylbenzoic acid (olivetolic acid). It is isolated from the endophytic fungi Cytonaema and acts as an inhibitor of human cytomegalovirus (hCMV) protease. It has a role as a metabolite, an antiviral agent and a protease inhibitor. It is a member of resorcinols, a benzoate ester and a monohydroxybenzoic acid. It derives from an olivetolic acid.
SMILES: C/C(=C(\\C)/C(=O)O)/C(=O)O
The molecule is a dicarboxylic acid that is maleic acid in which each of the hydrogens that is attached to a carbon atom is substituted by a methyl group. It derives from a maleic acid. It is a conjugate acid of a dimethylmaleate(2-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)[O-]
The molecule is a very long-chain fatty acid anion that is the conjugate base of dihydroxy mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a mycolate, a very long-chain fatty acid anion, a branched-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a dihydroxy mycolic acid.
SMILES: CC1(CC(=O)C2=C(O1)C=C(C3=C2C=C(C=C3O)O)[O-])O
The molecule is an organic anion that is the conjugate base of 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one, arising from the deprotonation of the hydroxy group at position 6; major species at pH 7.3. It is an organic anion and a naphtho-gamma-pyrone. It is a conjugate base of a 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC)O
The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It derives from a dodecanoic acid.
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCCCC
The molecule is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as tetradecanoyl. It has a role as a Mycoplasma genitalium metabolite. It derives from a tetradecanoic acid.
SMILES: COC1=C(C=CC(=C1)/C=C\\C(=O)O)O
The molecule is a ferulic acid consisting of cis-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has a role as a platelet aggregation inhibitor and a plant metabolite. It derives from a cis-cinnamic acid.
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)CCCCCCC/C=C\\C/C=C\\CCCCCO)O
The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-), an omega-hydroxy fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA.
SMILES: CC(C)(C)NC[C@@H](COC1=CC=CC2=C1CCCC2=O)O.Cl
The molecule is a hydrochloride obtained by combining equimolar amounts of levobunolol and hydrochloric acid. A non-selective beta-adrenergic antagonist used for treatment of glaucoma. It has a role as a beta-adrenergic antagonist and an antiglaucoma drug. It contains a levobunolol(1+).
SMILES: CCCCCCCCCCC[C@H]([C@H](C)N)O
The molecule is a sphingoid that is tetradecasphinganine in which the terminal hydroxy group has been replaced by a hydrogen. It has a role as a metabolite. It is a sphingoid and an amino alcohol. It derives from a tetradecasphinganine.
SMILES: CCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-hexanoylcarnitine that has L configuration. It has a role as a human metabolite. It is an O-hexanoylcarnitine and a saturated fatty acyl-L-carnitine.
SMILES: CO/C=C(\\C1=CC=CC=C1COC2=NC(=NC(=C2)C(F)(F)F)NC3=C(C=C(C=C3)Cl)Cl)/C(=O)OC
The molecule is a member of the class of pyrimidines that is pyrimidine which is substituted at positions 2, 4, and 6 by 2,4-dichloroanilino, trifluoromethyl, and {2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzyl}oxy groups, respectively. An acaricide used for the control of mites on citrus and cotton crops. It has a role as an acaricide. It is a member of pyrimidines, a dichlorobenzene, an enol ether, an organofluorine compound, an aromatic ether, a secondary amino compound, a methyl ester and a substituted aniline.
SMILES: CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C(=C4)[C@@H]5CC(=O)C6=C(O5)C=C(C=C6)O)O)O
The molecule is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and trihydroxyflavanone moieties at positions 5'', 4'' and 3'' respectively (the 2S,3''R,4''R,5''S stereoisomer). Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a polyphenol, a trihydroxyflavanone, an aromatic ketone and a member of 4'-hydroxyflavanones.
SMILES: CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O
The molecule is a ceramide obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d34:1). It derives from a 14-methylhexadecasphingosine and a heptadecanoic acid.
SMILES: C1CC2=CC=CC=C2N(C(=O)[C@H]1N[C@@H](CCC3=CC=CC=C3)C(=O)O)CC(=O)O
The molecule is a benzazepine that is 1,3,4,5-tetrahydro-2H-1-benzazepin-2-one in which the hydrogen attached to the nitrogen is replaced by a carboxy methyl group and in which the 3-pro-S hydrogen is replaced by the amino group of (2S)-2-amino-4-phenylbutanoic acid. An angiotensin-converting enzyme inhibitor, it is used as its monoester prodrug benazepril in the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a benzazepine, a dicarboxylic acid and a lactam.
SMILES: C1CC2=C(C=CC(=C2)F)O[C@H]1[C@@H](CNC[C@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O.Cl
The molecule is a hydrochloride obtained by reaction of (S,R,R,R)-nebivolol with one equivalent of hydrochloric acid. It contains a (S,R,R,R)-nebivolol(1+). It is an enantiomer of a (R,S,S,S)-nebivolol hydrochloride.
SMILES: CC(C)COC(=O)C1=CC=CC=C1C(=O)O
The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isobutanol. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It derives from an isobutanol.
SMILES: CC(=O)OCC[C@@H](C(=O)[O-])[NH3+]
The molecule is zwitterionic form of O-acetyl-L-homoserine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a tautomer of an O-acetyl-L-homoserine.
SMILES: CCCC(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)/C(=C\\C)/C)C)C
The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a butyrate ester, an enoate ester, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an angelic acid.
SMILES: C/C(=C\\C1=CC=CC=C1)/C=C/C=C/C=C/C=C/C(=C(\\C)/C(=O)OC)/O
The molecule is a methyl ester derived from (2Z,4E,6E,8E,10E,12E)-3-hydroxy-2,12-dimethyl-13-phenyltrideca-2,4,6,8,10,12-hexaenoic acid. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a methyl ester, an enoate ester and an enol.
SMILES: C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=O)C(=CC3=O)C4=CC(=C5C(=C4O)C(=C6[C@H](O[C@@H](CC6=C5O)CC(=O)O)C)O)O
The molecule is a member of the class of benzoisochromanequinone that is produced by Streptomyces coelicolor A3(2) and exhibits antibiotic activity. It has a role as a bacterial metabolite and an antimicrobial agent. It is a benzoisochromanequinone, a polyketide, a dicarboxylic acid, a polyphenol, a ring assembly and a member of p-quinones. It is a conjugate acid of an actinorhodin(3-).
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C
The molecule is an anabolic steroid that differs from testosterone by having a 1,2-double bond instead of a 4,5-double bond in its A ring. A potent androgen with anabolic properties, it was legally sold as a prohormone in the U.S.A. until 2005, when it was reclassified as a Schedule III drug. It has a role as an anabolic agent. It is an anabolic androgenic steroid, a 17beta-hydroxy steroid and a 3-oxo-Delta(1) steroid.
SMILES: C1=C(C=C(C(=C1Cl)[O-])Cl)O
The molecule is a phenolate anion that is 2,6-dichlorohydroquinone in which the hydroxy group that is ortho to both of the chlorines has been deprotonated. The major species at pH 7.3 It is a conjugate base of a 2,6-dichlorohydroquinone.
SMILES: CC1=C(C2=CC=CC=C2C(=C1C/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)O)O
The molecule is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of seven isoprenoid units. It has a role as an electron donor.
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
The molecule is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as tetradecanoyl (myristoyl). It is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1,2-ditetradecanoyl-sn-glycerol-3-phosphate(2-).
SMILES: C1=CC(=C(C=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)O)O)O)O
The molecule is a flavonoid oxoanion that is the conjugate base of isoorientin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of an isoorientin.
SMILES: C/C=C/C1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3=C(C=C(C=C3C)O)O
The molecule is an azaphilone that is 7,8-dihydro-6H-2-benzopyran substituted by a methyl group at position 7, oxo groups at positions 6 and 8, a propenyl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It is an azaphilone and a beta-diketone.
SMILES: C(CCC/C=C\\CC=O)CCCC(=O)O
The molecule is a C12, omega-oxo fatty acid with a double bond at position 9; found in soybean, a metabolite of both linolenic and linoleic acids. It is an oxo fatty acid and an aldehyde. It derives from a cis-9-dodecenoic acid.
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
The molecule is a kaempferol O-glucoside in which a glucosyl residue is attached at position 3 of kaempferol via a beta-glycosidic linkage. It has a role as a trypanocidal drug and a plant metabolite. It is a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a beta-D-glucoside.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a phosphatidylcholine 38:5 in which the two acyl substituents at positions 1 and 2 are specified as oleoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 38:5 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an oleic acid.
SMILES: CC(=O)OC1=CC=C(C=C1)C(=O)OC
The molecule is a benzoate ester that is methyl benzoate substituted by an acetoxy group at position 4. It is a benzoate ester and a member of phenyl acetates.
SMILES: CS(=O)CCC(C(=O)O)N
The molecule is the S-oxide derivative of methionine. It is a biomarker of oxidative stress. It has a role as a biomarker and a human metabolite.
SMILES: C[C@@]12CCC(=O)OC(C1=CC[C@]3([C@H]2C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C
The molecule is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, an organic heterotetracyclic compound, a terpene lactone, a tertiary alcohol, a methyl ester, an epsilon-lactone, a beta-diketone and a tertiary alpha-hydroxy ketone.
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N
The molecule is a hydroxykynurenine that is kynurenine substituted by a hydroxy group at position 3. It has a role as a human metabolite.
SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
The molecule is a glycosyloxyisoflavone that is daidzein attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is used in the treatment of alcohol dependency (antidipsotropic). It has a role as a plant metabolite. It is a hydroxyisoflavone, a monosaccharide derivative and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a daidzein.
SMILES: CCCCCCCCCCCCC[C@H]([C@H](CO)N)O
The molecule is a sphingoid obtained by formal hydrogenation of the C=C bond of hexadecasphingosine. It is a sphingoid and an aminodiol. It derives from a hexadecasphing-4-enine. It is a conjugate base of a hexadecasphinganine(1+).