jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC/C=C\\C[C@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCC(=O)O)O)O
The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17R-stereoisomer). It has a role as a human xenobiotic metabolite, an anti-inflammatory agent, a neuroprotective agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of an aspirin-triggered protectin D1(1-).
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O
The molecule is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-stearoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phosphoserine(1-) and a lysophosphatidylserine 18:0(1-). It is a conjugate base of a 1-stearoyl-sn-glycero-3-phosphoserine.
SMILES: CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O
The molecule is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue and a methyl group attached as positions 4 and 7 respectively. It has a role as a metabolite. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, an aromatic ether, a methyl ester and an acenoquinone. It derives from an aklavinone. It is a conjugate base of a 4-O-methylrhodomycin D(1+).
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC2=C(N=CN=C29)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O1)[O-])[O-])[O-])[O-])[O-])[O-]
The molecule is cyclic hexaadenylate; major species at pH 7.3. It is a cyclic oligonucleotide, an organophosphate oxoanion and an adenyl ribonucleotide.
SMILES: C1=C(N=CN1C2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)CC(=O)[O-]
The molecule is trianion of [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid.
SMILES: CC1=CSC(=C1N([C@H](C)COC)C(=O)CCl)C
The molecule is a 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2R)-1-methoxypropan-2-yl]acetamide that has R configuration. It is the inactive enantiomer; its (active) enantiomer is the herbicide known as dimethenamid-P; the racemate is the herbicide dimethenamid. It is an enantiomer of a dimethenamid-P.
SMILES: CC1C2=N[C@@](CC3=C([C@](C(=[NH+]3)/C=C\\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C(=C2CCC(=O)[O-])C)C
The molecule is a precorrin carboxylic acid anion that is the hexaanion of precorrin-7. It is a conjugate base of a precorrin-7.
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
The molecule is an N-acylphytosphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. It derives from a hexadecanoic acid and a phytosphingosine. It is a tautomer of a N-hexadecanoylphytosphingosine-1-phosphoethanolamine zwitterion.
SMILES: CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl
The molecule is a duloxetine hydrochloride in which the duloxetine moiety has S configuration. It has a role as an antidepressant. It contains a (S)-duloxetine.
SMILES: C12C3N(C4C(N3[N+](=O)[O-])N(C(N1[N+](=O)[O-])C(N2[N+](=O)[O-])N4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
The molecule is a polycyclic cage that is hexaazaisowurtzitane in which all six amino hydrogens are replaced by nitro groups. It has a role as an explosive. It is a N-nitro compound and a polycyclic cage.
SMILES: CCN(CC)C1=CC=C(C=C1)N=NC2=CC=CC=C2
The molecule is an azobenzene that is N,N-diethylaniline substituted at position 4 by a phenylazo group. It has a role as a dye and a mutagen. It is a member of azobenzenes, a tertiary amino compound and a substituted aniline.
SMILES: CC[N+](=C1C=CC2=NC3=C(C=C(C(=C3)C)N)OC2=C1)CC
The molecule is an organic cation that is phenoxazin-5-ium substituted by methyl, amino and diethylamino groups at positions 2, 3 and 7 respectively. The tetrachlorozincate salt salt is the histological dye 'brilliant cresyl blue'.
SMILES: [H+].[H+].C(CC(=O)[O-])C(C(C(=O)[O-])O)C(=O)[O-]
The molecule is a tricarboxylic acid monoanion. It is a conjugate base of a homoisocitric acid. It is a conjugate acid of a homoisocitrate(2-).
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O
The molecule is a glycosylglucose consisting of an alpha-L-arabinopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-arabinopyranose and a beta-D-glucose.
SMILES: C(CC(=O)O)C(CC(=O)O)N
The molecule is an amino dicarboxylic acid that is adipic acid in which one of the hydrogens at position 3 is replaced by an amino group. It is a beta-amino acid, an amino dicarboxylic acid and a gamma-amino acid. It derives from an adipic acid.
SMILES: C/C(=C\\CC/C(=C/CSC[C@@H](C(=O)O)N)/C)/CC/C=C(/C)\\CO
The molecule is an L-cysteine thioether that is S-(2E,6E)-farnesyl-L-cysteine bearing a hydroxy substituent on the pro-Z-methyl group at the 12-position. It derives from a S-farnesyl-L-cysteine.
SMILES: C1C(OP(=O)(O1)O)CO
The molecule is the 1,2-cyclic phosphate derived from glycerol. It derives from a glycerol. It is a conjugate acid of a glycerol 1,2-cyclic phosphate(1-).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=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
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 (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).
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)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.
SMILES: CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C
The molecule is an organic heteropentacyclic compound and ent-kaurane diterpenoid with formula C20H28O6 isolated from the leaves of the medicinal herb Rabdosia rubescens. It has a role as an antineoplastic agent, an angiogenesis inhibitor, an apoptosis inducer, an anti-asthmatic agent, a plant metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, an enone, a cyclic hemiketal, a secondary alcohol and an ent-kaurane diterpenoid.
SMILES: CC(CC(=O)[O-])[NH3+]
The molecule is an amino acid zwitterion that is 3-aminobutanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid.
SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCC2=CC=CC=C2)O)O
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 21-phenylhenicosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
SMILES: C1=CC(=CC=C1/C=C/C(=O)O)C(F)(F)F
The molecule is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the para-position. It is a member of cinnamic acids and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.
SMILES: [B]
The molecule is a nonmetal atom, a boron group element atom and a metalloid atom. It has a role as a micronutrient.
SMILES: CCCCCCCCCCCCCC(=O)CC(=O)CCCC
The molecule is a beta-diketone that is icosane in which the methylene hydrogens at positions 5 and 7 have been replaced by oxo groups. It has a role as a mouse metabolite and a rat metabolite. It derives from a hydride of an icosane.
SMILES: C[C@H]1CC[C@@H]([C@@H]1C=O)[C@@H](C)C=O
The molecule is an iridodial that is (1R,2R)-2-[(2R)-1-oxopropan-2-yl]cyclopentanecarbaldehyde substituted by a methyl group at position 2 (2S-stereoisomer). It has a role as a plant metabolite.
SMILES: CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O
The molecule is a broad-spectrum oxacephem antibiotic in which the oxazine ring is substituted with a tetrazolylthiomethyl group and the azetidinone ring carries methoxy and 2-carboxy-2-(4-hydroxyphenyl)acetamido substituents. It has a role as an antibacterial drug. It is an oxacephem and a cephalosporin.
SMILES: CCCCCCCCCCCO
The molecule is a fatty alcohol that is undecane substituted by a hydroxy group at position 1. It has a role as a metabolite. It is a fatty alcohol and a primary alcohol.
SMILES: CN(C)C1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)[NH3+]
The molecule is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Gallamin blue'. It has a role as a fluorochrome and a histological dye.
SMILES: CC(=CCC1=CC2=C(C=C1OC)OC[C@@]3([C@H]2OC4=C3C=CC(=C4)O)O)C
The molecule is a member of the class of pterocarpans carrying two hydroxy substituents at positions 6a and 9 as well as prenyl and methoxy substituents at positions 2 and 3 respectively. It has a role as a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.
SMILES: COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1C=C[C@@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is a cyclopentapyran that is 7-deoxyloganin with a methyl and hydrogen replaced by hydroxy and hydroxymethyl groups at position 7. It has a role as a metabolite. It is a beta-D-glucoside, a cyclopentapyran, an enoate ester, a monosaccharide derivative, a methyl ester and a tertiary alcohol. It derives from a 7-deoxyloganin.
SMILES: CCSCC[C@@H](C(=O)O)N
The molecule is an S-ethylhomocysteine that has S-configuration at the chiral centre. It has a role as an antimetabolite and a carcinogenic agent. It is an enantiomer of a D-ethionine.
SMILES: C1=CC(=CC=C1N)N
The molecule is a phenylenediamine in which the amino functions are at positions 1 and 4 of the benzene nucleus. It has a role as a hapten, a dye, a reagent and an allergen.
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)C[C@H](CCCCCCCCCCC(=O)O)O)O
The molecule is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxytetradecanedioic acid. It derives from a tetradecanedioic acid. It is a conjugate acid of a (3S)-hydroxytetradecanedioyl-CoA(5-).
SMILES: O=S(Cl)Cl
The molecule is a sulfinyl halide in which both of the halide atoms are chorines. It is a sulfinyl halide and a chlorine molecular entity.
SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O
The molecule is a bis(azo) compound that is naphthalene-2,7-disulfonic acid in which the hydrogens at positions 3, 4, 5, and 6 are replaced by (p-nitrophenyl)azo, amino, hydroxy, and phenylazo groups, respectively. A biological stain, it can be used interchangeably with its disodium salt, Amido Black 10B. It has a role as a histological dye. It is a bis(azo) compound, a C-nitro compound, a member of naphthols and an aminonaphthalenesulfonic acid. It is a conjugate acid of a 4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate.
SMILES: CC(=O)N[C@@H](CCCCN)C(=O)OC
The molecule is an alpha-amino acid ester obtained by formal condensation of the carboxy group of N(alpha)-acetyl-L-lysine with the hydroxy group of methanol. It is a L-lysine derivative, an alpha-amino acid ester, a member of acetamides, a methyl ester and a primary amino compound. It is a conjugate base of a N(alpha)-acetyl-L-lysine methyl ester(1+).
SMILES: CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N.Cl
The molecule is a hydrochloride obtained by combining the free base of neutral red with one equivalent of hydrochloric acid. Neutral red acts as a pH indicator, changing from red to yellow between pH 6.8 and 8.0. It has a role as a dye, an acid-base indicator and a two-colour indicator. It contains a neutral red(1+).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acylcarnitine having (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl as the acyl substituent. It has a role as a mouse metabolite. It derives from a carnitine.
SMILES: CCCCCOC(=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 pentanol. It has a role as a xenobiotic metabolite, an anti-estrogen and a rat metabolite. It derives from a pentan-1-ol.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a phosphatidylserine 36:3 that is the conjugate base of 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a phosphatidylserine 36:3(1-) and a 1-acyl-2-linoleoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine.
SMILES: C[C@H]1[C@H](C[C@@H]2C[C@@H](N=C3N2[C@@H]1CN3)[C@@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O
The molecule is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer in which the carbon bearing the hydroxy group has S configuration). It is a cyanotoxin produced by several species of freshwater cyanobacteria, such as Aphanizomenon ovalisporum. It has a role as a cyanotoxin, a protein synthesis inhibitor, a genotoxin and a hepatotoxic agent. It is an alkaloid, a member of cylindrospermopsins, an organic sulfate, a pyrimidone, a secondary alcohol and a triazaacenaphthylene. It is a tautomer of a 7-epi-cylindrospermopsin zwitterion.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)[O-])O)O)O)O)O)O
The molecule is a gluconate that is the conjugate base of lactobionic acid arising from the deprotonation of the carboxy group. It is a conjugate base of a lactobionic acid.
SMILES: CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)C[C@H](COC3=CC=CC=C3OC)O
The molecule is an N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide that is the (R)-enantiomer of ranolazine (the racemate is a drug used for treatment of chronic angina). It is an enantiomer of a (S)-ranolazine.
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]2O[C@H](CO)C(=O)[O-])CO)O)O)O)O)O)O
The molecule is a carbohydrate acid derivative anion that is the conjugate base of 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glyceric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glyceric acid.
SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of L-isoleucine. It derives from a L-glutamic acid and a L-isoleucine.
SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)[C@H](CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)O)C=O)CCC(=O)O.[Fe+3]
The molecule is a ferriheme in which the 1-hydroxy group has S-configuration. It has a role as a cofactor. It is a heme a and a ferriheme. It is a conjugate acid of a ferriheme a(1-).
SMILES: CC(C)[NH2+]CC(COC1=CC=C(C=C1)CCOCC2CC2)O.[Cl-]
The molecule is the hydrochloride salt of betaxolol. It has a role as a beta-adrenergic antagonist and an antihypertensive agent. It contains a betaxolol.
SMILES: C(C(COP(=O)(O)OCC(CO)O)O)O
The molecule is a glycerophosphoglycerol where both glycerol moieties are attached at primary positions. It is a conjugate acid of a glycerophosphoglycerol(1-).
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)O)O)CO)O)O)O)O
The molecule is an amino trisaccharide consisting of sialyl, beta-D-galactosyl and beta-D-glucose residues connected sequentially by (2->6) and (1->4) linkages. It has a role as an epitope.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
The molecule is a diacylglycerol 40:5 in which the acyl groups specified are icosanoyl and (5Z,8Z,11ZZ,14Z,17Z)-eicosapentaenoyl respectively, It is a diacylglycerol 40:5 and a 1,2-diacyl-sn-glycerol. It derives from an icosanoic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.
SMILES: CCC[C@@H](C(=O)O)N
The molecule is a 2-aminopentanoic acid that has S-configuration. It has a role as a bacterial metabolite. It is a (R)-fenbuconazole and a 2-aminopentanoic acid. It is an enantiomer of a D-2-aminopentanoic acid. It is a tautomer of a L-2-aminopentanoic acid zwitterion.
SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2
The molecule is a benzothiadiazole that is the S-methyl thioester derivative of acibenzolar. A profungicide (by hydrolysis of the thioester group to give the corresponding carboxylic acid), it is used as a fungicide and plant activator on a variety of crops, including cotton, chili peppers, lettuce, onions, spinach, tobacco, and tomatoes. It has a role as a plant activator, an antifungal agrochemical and a profungicide. It is a benzothiadiazole and a thioester. It derives from an acibenzolar.
SMILES: COC(=O)/C(=C/1\\NC2=CC=CC=C2S1)/C#N
The molecule is an alkyl cyanoacetate ester that is methyl cyanoacetate with a 1,3-benzothiazol-2(3H)-ylidene substituent at position 2. It has a role as a metabolite. It is a member of benzothiazoles, a nitrile and a methyl ester. It derives from a methyl cyanoacetate.
SMILES: C[C@H]1CC[C@@H]([C@@H]2[C@H]1CCC(=C2)CO)[C@@H](C)C(=O)O
The molecule is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpenoid, a hydroxy monocarboxylic acid, a carbobicyclic compound and a member of octahydronaphthalenes.
SMILES: CCCCC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\CCCC(=O)O)OO
The molecule is the (R)-enantiomer of 8-HPETE. It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8(R)-HPETE(1-). It is an enantiomer of an 8(S)-HPETE.
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]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O)O
The molecule is a branched amino oligosaccharide (undecasaccharide derivative) in which the alpha-D-mannosyl residue of a linear alpha-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine sequence has linked to it (1->3) and (1->6) two branches each comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues in a (2->6), (1->4) and (1->2) sequence. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide.
SMILES: C([C@@H]1[C@H]([C@H](C(O1)NC(=O)CN)O)O)OP(=O)(O)O
The molecule is a ribose monophosphate and a N-glycosyl compound. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a N(1)-(5-phospho-D-ribosyl)glycinamide(1-).
SMILES: CC1=C(C(=O)C=CN1C)O
The molecule is a member of the class of 4-pyridones that is pyridin-4(1H)-one substituted at positions 1 and 2 by methyl groups and at position 3 by a hydroxy group. A lipid-soluble iron-chelator used for treatment of thalassaemia. It has a role as an iron chelator and a protective agent.
SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F
The molecule is a morpholine derivative that is the (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2R,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid. It has a role as an antiemetic, a neurokinin-1 receptor antagonist and a prodrug. It is a member of morpholines, a member of triazoles, a cyclic acetal, a phosphoramide and a member of (trifluoromethyl)benzenes. It is a conjugate acid of a fosaprepitant(2-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[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)O)O)CO)CO)O)CO)O)O
The molecule is a linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position.
SMILES: C1=C(NC=N1)C[C@@H](C(=O)[O-])NC(=O)CC[NH3+]
The molecule is zwitterionic form of carnosine. It is a conjugate acid of a carnosinate. It is a tautomer of a carnosine.
SMILES: C/C=C\\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O
The molecule is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane bearing two additional hydroxy substituents at positions 12 and 18, two additional oxo groups at positions 11 and 16 and an N-oxido substituent. It has a role as a carcinogenic agent, a genotoxin, a Jacobaea metabolite, a mutagen, a rat metabolite and a human xenobiotic metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, an olefinic compound, a pyrrolizine alkaloid, a tertiary alcohol, a tertiary amine oxide, a primary alcohol and a diol. It derives from a riddelliine.
SMILES: CCCCCCCC/C=C\\CC(=O)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
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-3-oxotetradecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (5Z)-3-oxotetradecenoyl-CoA(4-).
SMILES: CC(=O)OC(C)(C)[C@@H]1CC[C@]2(CO[C@]3([C@]2(C1)OC=C3)C)C
The molecule is a sesquiterpenoid commonly found in potatoes. It has a role as a plant metabolite. It is a sesquiterpenoid, an acetate ester, an organic heterotricyclic compound and a cyclic ether.
SMILES: C=C/C=C(/C(=O)O)\\O
The molecule is a 5-carbon, bis-unsaturated, alpha-hydroxy fatty acid metabolite of the proteobacterium substrate 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA). It is a 2-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy polyunsaturated fatty acid. It derives from a penta-2,4-dienoic acid. It is a conjugate acid of a 2-hydroxypenta-2,4-dienoate. It is a tautomer of a 2-oxopent-4-enoic acid.