jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC(=O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 13-hydroxytridecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 13-hydroxytridecanoic acid. It is a conjugate acid of an oscr#22(1-).
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, a radical scavenger and a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.
SMILES: C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)[O-]
The molecule is the conjugate base of 3alpha-hydroxyglycyrrhetinic acid; major species at pH 7.3. It is a conjugate base of a 3alpha-hydroxyglycyrrhetinic acid.
SMILES: C(C#N)C(=O)O
The molecule is a monocarboxylic acid that consists of acetic acid bearing a cyano substituent. It derives from an acetic acid.
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C
The molecule is a C21-steroid hormone that is 5alpha-pregnane substituted by oxo groups at positions 3 and 20. It is a metabolite of progestrone. It has a role as a human metabolite and a progestogen. It is a 20-oxo steroid, a C21-steroid hormone and a 3-oxo-5alpha-steroid. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.
SMILES: C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)[O-])(C)C
The molecule is a monocarboxylic acid anion that is the conjugate base of 1-deoxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxypentalenic acid.
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)[O-]
The molecule is a flavonoid oxoanion that is the conjugate base of luteolin, arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of a luteolin.
SMILES: CCCCCCCCCCCCCC/C=C/C(=O)O
The molecule is a heptadecenoic acid in which the olefinic double bond is at the 2-3 position. It is a heptadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)O)C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)CCC(=O)NCCCOCCOCCOCCCN
The molecule is a seven-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine and D-leucine residues coupled in sequence, modified by insertion at the N-terminal position of the flexible and hydrophilic PEG chain 1,13-diamino-4,7,10-trioxatrideacne succinamic acid linker (Ttds).
SMILES: C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](OC3(C[C@H]2O)O[C@@H]4[C@H](O[C@H](C[C@]4(O3)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5OC)C)O[C@@H]6[C@H](O[C@H]([C@H]([C@H]6O)OC)O[C@H]7[C@@H]([C@H]8[C@H](CO7)O[C@@]9(O8)[C@H]1[C@H]([C@@]([C@H](O9)C)(C(=O)C)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C
The molecule is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and exhibits antibiotic properties. It has a role as a bacterial metabolite and an antimicrobial agent. It is an ortho ester, an oxaspiro compound, a cyclic acetal, a benzoate ester, an oligosaccharide derivative, a dichlorobenzene, a member of phenols and a tertiary alpha-hydroxy ketone.
SMILES: CC1=NC=C(C(=C1O)C=O)CO
The molecule is a pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a vitamin B6, a pyridinecarbaldehyde, a member of methylpyridines, a monohydroxypyridine and a hydroxymethylpyridine. It is a conjugate base of a pyridoxal(1+).
SMILES: CC1=CC(=C2C(=C1)O[C@@]3([C@@H](C=CC=C3C2=O)O)C(=O)OC)O
The molecule is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Emericella nidulans var lata and Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antimicrobial agent, an antineoplastic agent and a Penicillium metabolite. It is a member of xanthones, a member of phenols and a methyl ester.
SMILES: C[C@H](CCCC(CO)COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
The molecule is a steroid sulfate that is the sulfuric ester derivative of 5beta-cyprinol. It is a steroid sulfate, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 26-hydroxy steroid. It derives from a 5beta-cyprinol.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O
The molecule 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-).
SMILES: C[N+](C)(C)C(CCC(=O)[O-])OC(=O)CCCCCCC(=O)O
The molecule 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-).
SMILES: CC1=CC(=CC2=C1C=CC(=C2C(=O)O)O)OC
The molecule 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.
SMILES: C[C@H](C(C)C)[C@]1(CC[C@@]2(C3=C(CC[C@]2([C@@H]1C(=O)O)C)[C@]4(C[C@H]([C@@H](C([C@@H]4CC3)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)C)C)C
The molecule is a triterpene glycoside with strong antifungal activity against Aspergillus fumigatus and Candida albicans. It is isolated from natural Chaetomium sp.no.217. It has a role as an antimicrobial agent, an antifungal agent and a Chaetomium metabolite. It is a triterpenoid saponin, a monocarboxylic acid, an acetate ester and a monosaccharide derivative. It derives from a beta-D-glucose.
SMILES: CCOP(=O)([O-])[O-]
The molecule 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-).
SMILES: C1CCC(CC1)NS(=O)(=O)[O-]
The molecule is an organic sulfamate oxoanion that is the conjugate base of cyclohexylsulfamic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a cyclohexylsulfamic acid.
SMILES: CC1=CC(=C(C=C1)C)C2=C(C3(CCC(CC3)OC)NC2=O)O
The molecule is an azaspiro compound that is spirotetramat in which the carbonate ester group has been hydrolysed to the corresponding hydroxy group. It is the active insecticide of the proinsecticicde spirotetramat. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an insecticide. It is an azaspiro compound, a member of benzenes, an organic hydroxy compound, an enol, a member of tetramic acids and an ether.
SMILES: C[C@@H](C(=O)N)[NH3+]
The molecule is an organic cation that is the conjugate acid of L-alaninamide, obtained by protonation of the gamma-amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a L-alaninamide.
SMILES: CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
The molecule is a phenyl acetate resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of acetic acid. It is a member of phenyl acetates and a member of nitrobenzenes. It derives from a 4-nitrophenol.
SMILES: C/C(=C/N)/C(=O)O
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is methacrylic acid (2-methylacrylic acid) in which the pro-Z hydrogen at the beta position has been replaced by an amino group. It is an alpha,beta-unsaturated monocarboxylic acid and an enamine. It derives from a methacrylic acid. It is a conjugate acid of a (Z)-3-amino-2-methylacrylate.
SMILES: CS(=O)CCCCCCCCN=C=S
The molecule is a member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite and an allelochemical. It is an isothiocyanate and a sulfoxide. It derives from a hydride of an octane.
SMILES: CCCCCCCCCCCC(=O)NCCS(=O)(=O)O
The molecule is a fatty acid-taurine conjugate derived from dodecanoic acid. It has a role as a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoyltaurine(1-).
SMILES: CC(=O)NCCC[C@@H](C(=O)[O-])NC(=O)C
The molecule is a monocarboxylic acid anion that is the conjugate base of bisorcic, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a bisorcic.
SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCC
The molecule is a wax ester obtained by the formal condensation of hexadecan-1-ol with palmitoleic acid. It derives from a palmitoleic acid and a hexadecan-1-ol.
SMILES: CC(=O)OC1=C(C=C(C=C1OC)C=O)OC
The molecule is a phenyl acetate obtained by the formal condensation of the hydroxy group of syringaldehyde with acetic acid. It is a dimethoxybenzene, a member of benzaldehydes and a member of phenyl acetates. It derives from a syringaldehyde.
SMILES: C/C=C\\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO
The molecule is a pyrrolizine alkaloid that is produced by several Jacobaea species and displays toxicity towards insect herbivores. It has a role as a Jacobaea metabolite and an insecticide. It is a macrocyclic lactone, a pyrrolizine alkaloid, an olefinic compound, an organic heteropentacyclic compound, a tertiary amino compound, an epoxide and a primary alcohol. It derives from a senecionan.
SMILES: [C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
The molecule is a myo-inositol pentakisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a myo-inositol 1,3,4,5,6-pentakisphosphate(10-).
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
The molecule is a phosphatidylcholine 24:0 in which the acyl groups at positions 1 and 2 are specified as lauroyl (dodecanoyl). It has a role as a LRH-1 agonist. It is a phosphatidylcholine 24:0 and a dodecanoate ester. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphocholine(1+).
SMILES: CC(C)(COP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-])O
The molecule is trianion of N-[(R)-4-phosphopantothenoyl]-L-cysteine arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-[(R)-4-phosphopantothenoyl]-L-cysteine.
SMILES: C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O[C@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6O[C@H]7[C@@H](O[C@H]([C@@H]([C@@H]7O)O)O[C@H]8[C@H]([C@H](O[C@@H]([C@@H]8O)O[C@H]9[C@H]([C@@H]([C@H](O[C@@H]9O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)OC)C)CO)O)O[C@@H]1[C@@H](C[C@H]([C@H](O1)C)O)O)CO)O)C)CO)O)O[C@@H]1[C@@H](C[C@H]([C@H](O1)C)O)O)CO)O)C)CO)O)O)O
The molecule is a methyl glycoside in which the glycosyl moiety consists of three alpha-D-galactosyl-(1->2)-[alpha-abequosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl tetrasaccharide units all linked sequentially (1->4). Corresponds to the O polysaccharide of Salmonella Typhimurium, a serogroup B nontyphoidal Salmonella serovar. It is a methyl glycoside and an oligosaccharide derivative.
SMILES: CCCCC/C=C\\C/C=C\\[C@@H](CCCCCCC(=O)O)O
The molecule is a C18, straight-chain, hydroxy fatty acid composed of linoleic acid having an (R)-hydroxy group at the 8-position. It is a long-chain fatty acid, a straight-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a linoleic acid.
SMILES: CC(C)CCCC(C)CCCC(C)CCC(C(C)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 a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypristanic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanoyl-CoA.
SMILES: CC(C)C1(C(=O)NC(=O)NC1=O)CC=C
The molecule is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by an isopropyl and a prop-1-en-3-yl group at position 5.
SMILES: C(CC(=O)N[C@@H](CSS(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
The molecule is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a sulfinyl group. It is a tripeptide, a L-cysteine derivative and a S-substituted glutathione. It is a conjugate acid of a glutathione S-sulfinate(2-).
SMILES: CC1CC(CC(C1)(C)C)O
The molecule is a secondary alcohol that is cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position. It exhibits inhibitory activity against HMG-CoA reductase ( EC 1.1.1.34/EC 1.1.1.88). It has a role as an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a member of cyclohexanols and a secondary alcohol.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O
The molecule is a glucotriose consisting of a beta-D-glucopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->4) and (1->1) glycosidic bonds. It is a glucotriose and a glycosyl glycoside derivative.
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]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4C(=O)O)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO[C@@H]9[C@@H]([C@H]([C@H](CO9)N)O)O)O)(C(=O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)NC(=O)CN)O)O)[C@@H](CO)O)O)O)CO)O)O
The molecule is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 8 (O67) lipopolysaccharide (LPS) core region.
SMILES: C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O
The molecule is a citrate(2-) that is the conjugate base of 3,4-dicarboxy-3-hydroxybutanoate. It is a conjugate base of a 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate and a 3,4-dicarboxy-3-hydroxybutanoate. It is a tautomer of a 3-carboxy-3-hydroxypentanedioate.
SMILES: CCCCCCCC/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)O
The molecule is a trienoic fatty acid that is (6E,8Z,11Z)-icosatrienoic acid carrying an additional oxo substituent at position 5. It has a role as a human xenobiotic metabolite. It is an oxo fatty acid, a long-chain fatty acid and a trienoic fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 5-oxo-ETrE(1-).
SMILES: C1=C(C=C(C=C1O)O)O
The molecule is a benzenetriol with hydroxy groups at position 1, 3 and 5. It has a role as an algal metabolite.
SMILES: C(C#N)[C@@H](C(=O)O)N
The molecule is a cyanoamino acid that is the 3-cyano-derivative of L-alanine. It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It is a cyanoamino acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 3-cyano-L-alaninate. It is a tautomer of a 3-cyano-L-alanine zwitterion.
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
The molecule is a sphinganine derivative having a beta-D-glucosyl group at the 1-position and an octadecanoyl group attached to the nitrogen. It has a role as an epitope.
SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O
The molecule is a chlorophenoxyacetic acid that is (4-chlorophenoxy)acetic acid substituted by a methyl group at position 2. It has a role as a synthetic auxin, an environmental contaminant and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a member of monochlorobenzenes.
SMILES: C1=CC2=C(C=C1Cl)NC(=O)O2
The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by chlorine. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and a sedative. It is a member of 1,3-benzoxazoles, an organochlorine compound and a heteroaryl hydroxy compound.
SMILES: C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)[O-])[NH3+]
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Leu. It is a tautomer of an Ala-Leu.
SMILES: CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C
The molecule is a sulfonamide, a member of tryptamines and a heteroarylpiperidine. It has a role as a serotonergic agonist and a vasoconstrictor agent.
SMILES: CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C
The molecule is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic (2R,4aR,8aR)-configuration.. It has a role as a plant metabolite. It is a selinene and a member of octahydronaphthalenes.
SMILES: COC1=CC=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC7=C(C=C6)C=C(C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of benzo scarlet 4BNS free acid. It is a conjugate base of a benzo scarlet 4BNS free acid.
SMILES: CC1=C(C=CC=N1)C(=O)N
The molecule is a pyridinecarboxamide that is nicotinamide substituted by a methyl group at C-2. It has a role as a metabolite. It derives from a nicotinamide.
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C
The molecule is a retinol in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a human metabolite and a mouse metabolite. It is a retinol and a primary allylic alcohol.
SMILES: C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)[O-]
The molecule is a pteroate that is the conjugate base of 7,8-dihydropteroic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a pteroate. It is a conjugate base of a 7,8-dihydropteroic acid.
SMILES: CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl
The molecule is the 17-O-propionate ester of clobetasol. A potent corticosteroid, it is used to treat various skin disorders, including exzema and psoriasis. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a clobetasol and a propionic acid.
SMILES: C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C(=O)C[C@@H](C5(C)C)O)C)C)C
The molecule is a pentacyclic triterpenoid that is olean-18-ene substituted by a beta-hydroxy group at position 3 and oxo group at position 1. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a cyclic terpene ketone. It derives from a hydride of an oleanane.
SMILES: CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)N)/C)/C)C
The molecule is an S-farnesyl-L-cysteine where the C=C double bonds at the 2- and 6-positions both have (E)-configuration. It is a tautomer of a S-[(2E,6E)-farnesyl]-L-cysteine zwitterion.
SMILES: CC(=O)O[C@@H]1CC[C@]2([C@](C1(C)C)(CC[C@@]3([C@@]2(CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)O)C)O)C
The molecule is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl acetate substituted by hydroxy groups at positions 4a and 12a and by a 4-methoxyphenyl group at position 9 (the 3R,4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a cyclic ketone, a delta-lactone and an acetate ester.
SMILES: C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)O.CS(=O)(=O)O
The molecule is a methanesulfonate salt obtained by reaction of eribulin with one equivalent of methanesulfonic acid. A fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It contains an eribulin(1+).
SMILES: CCCC1=CC=CC=C1O
The molecule is a member of the class of phenols that is phenol which is substituted by a propyl group at position 2. It has a role as a flavouring agent and a plant metabolite.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as capryl (decanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a decanoic acid, a linoleic acid and a hexadecanoic acid. It is a conjugate acid of a N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).
SMILES: C12=C(C(=C(C(=C1O)O)S(=O)(=O)[O-])O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)S(=O)(=O)[O-])O
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. It is a conjugate base of a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid.
SMILES: CC(=O)CC=C
The molecule is a methyl ketone that is pent-1-ene substituted by an oxo group at position 4. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.