jablonkagroup/chebi_20 huggingface dataset:
SMILES: [NH4+].[NH4+].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ni+2]
The molecule is a nickel coordination entity comprising ammonium, nickel and sulfate in which the ratio of ammonium to iron(2+) to sulfate ions is 2:1:2. It is an ammonium salt, a metal sulfate and a nickel coordination entity. It contains a nickel(2+).
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@]2([C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C)O)OC(=O)C=C(C)C)O)O)C=CC=C3O
The molecule is a C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, an acetate ester, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
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]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO)CO)O)NC(=O)C)CO)O)O)O)O)O
The molecule is a linear amino hexasaccharide made up from one glucosamine, one glucose, one fucose and three galactose residues, linked as shown. It is an amino hexasaccharide and a glucosamine oligosaccharide.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoic acid. It is an unsaturated fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA(4-).
SMILES: CCC(=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)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)O[C@H]7[C@H]([C@H](O[C@H]([C@@H]7O)O)CO)O)NC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)CC)O)C(=O)O)O)CO)CO)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CO)O)O
The molecule is a ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Pr-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose.
SMILES: C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C)\\C(C)C
The molecule is a 3beta-sterol that is 5alpha-stigmasta-7,24(28)-dien-3beta-ol which is substituted at the 4alpha position by a hydroxymethyl group and in which the 24(28) double bond has Z configuration. It is a 3beta-sterol, a member of phytosterols and a Delta(7)-sterol. It derives from a (Z)-24-ethylidenelophenol.
SMILES: C1=CC(=NC(=C1)C(=O)[O-])C(=O)O
The molecule is a carboxypyridinecarboxylate that is the conjugate base of dipicolinic acid. It is a conjugate base of a dipicolinic acid. It is a conjugate acid of a dipicolinate(2-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O
The molecule is an amino trisaccharide consisting of beta-lactose and 2-acetamido-2-deoxy-alpha-D-galactopyranose joined by a (1->6) glycosidic bond. It is an amino trisaccharide and a member of acetamides. It derives from a beta-lactose.
SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)O
The molecule is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 7, 8 and 3' and hydroxy groups at positions 5, 6 and 4'. It has a role as a plant metabolite. It is a trimethoxyflavone and a trihydroxyflavone. It derives from a flavone.
SMILES: C/C/1=C/C[C@H]([C@H]([C@H]2[C@@](O2)(C[C@H]([C@@H]1O)O)C)O)C(C)C
The molecule is a germacrane sesquiterpenoid that is 4,5-epoxygermacra-9Z-ene substituted by hydroxy groups at positions 1, 2 and 6. Isolated from Santolina insularis, it exhibits cytotoxicity against human colon carcinoma cell line. It has a role as a metabolite and an antineoplastic agent. It is a germacrane sesquiterpenoid, a triol and an epoxide.
SMILES: C1CC(=O)C(C1CC(=O)[O-])C/C=C\\CCOS(=O)(=O)[O-]
The molecule is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfate groups of 12-sulfojasmonic acid. Major species at pH 7.3 It is a 5-oxo monocarboxylic acid anion and an organosulfate oxoanion.
SMILES: CC1(C2CC1C(=C)C(C2)O)C
The molecule is a pinane monoterpenoid that is a bicyclo[3.1.1]heptane substituted by two methyl groups at position 6, a methylidene group at position 2 and a hydroxy group at position 3. It has a role as a GABA modulator, a plant metabolite, a volatile oil component and a mouse metabolite. It is a pinane monoterpenoid, a secondary alcohol and a carbobicyclic compound.
SMILES: CC1=C2CC(CC[C@@]2(C[C@@H](C1)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O)C)C(=C)CO[C@H]5[C@@H]([C@H]([C@@H](O5)[C@@H](CO)O[C@H]6[C@@H]([C@H]([C@@H](O6)[C@@H](CO)O)O)O)O)O
The molecule is a sesquiterpenoid glycoside obtained from Helminthosporium sacchari with formula C39H64O22. It is a carbobicyclic compound, a carbohydrate derivative, a sesquiterpenoid and a glycoside.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[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 (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA.
SMILES: C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N
The molecule is the 3-(uracil-1-yl) derivative of L-alanine. It is a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It derives from a uracil. It is a tautomer of a 3-(uracil-1-yl)-L-alanine zwitterion.
SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C
The molecule is a oxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-chlorobenzyl group at position 2 and two methyl groups at position 4. It has a role as an environmental contaminant, a xenobiotic, a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of monochlorobenzenes and an oxazolidinone.
SMILES: CCN1C(=O)CC(C1=O)SC[C@@H](C(=O)O)NC(=O)C
The molecule is an S-substituted N-acetyl-L-cysteine arising from formal 1,4-addition of the side-chain sulfur atom to N-ethylmaleimide. It is a S-substituted N-acetyl-L-cysteine and an organic sulfide. It derives from a N-ethylsuccinimide.
SMILES: COC1=CC=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O
The molecule is a tetramethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7, 8 and 6' and hydroxy groups at positons 5 and 2' respectively. It has a role as a plant metabolite and an anti-asthmatic drug. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a flavone.
SMILES: C(C(=O)[O-])[As](=O)(O)O
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of arsonoacetic acid. It is a conjugate base of an arsonoacetic acid.
SMILES: C[C@H]1CC[C@@H](C(=O)C1)C(C)C
The molecule is a menthone that is cyclohexanone substituted by a methyl and an isopropyl group at positions 5 and 2 respectively (the 2R,5S-stereoisomer). It is an enantiomer of a (-)-menthone.
SMILES: CCCCC/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)OC)OO
The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-HPETE with methanol. It is a fatty acid methyl ester and a lipid hydroperoxide. It derives from an icosa-5,9,11,14-tetraenoic acid.
SMILES: COC1=CC=C(C=C1)C(=O)O
The molecule is a methoxybenzoic acid substituted with a methoxy group at position C-4. It has a role as a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 4-methoxybenzoate.
SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
The molecule is a palmitate ester resulting from the formal condensation of palmitic acid with palmityl alcohol. It is used as a thickener and emollient in cosmetics. It has a role as a metabolite. It derives from a hexadecan-1-ol.
SMILES: CC1=CC(=O)[C@]2([C@@H]([C@@H]1OC(=O)C)O2)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CO
The molecule is a class I yanuthone that is yanuthone K in which a hydrogen of the pro-E methyl group at the terminus of the farnesyl substituent has been replaced by a hydroxy group. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 17.0 +-1.9 muM). It has a role as an antifungal agent and an Aspergillus metabolite. It is a class I yanuthone, an acetate ester and a primary alcohol. It derives from a yanuthone K.
SMILES: CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)N=C(N)N)NC(=O)C.O.O.O.O
The molecule is a hydrate that is the trihydrate form of peramivir. Used for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and an antiviral drug.
SMILES: C(C(=O)[O-])F
The molecule is a haloacetate(1-) resulting from the deprotonation of the carboxy group of fluoroacetic acid. It derives from an acetate. It is a conjugate base of a fluoroacetic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyhexacosanoic acid (2-hydroxycerotic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 26:0. It derives from a cerotate. It is a conjugate base of a 2-hydroxyhexacosanoic acid.
SMILES: CC1=CC(=C(C=C1)C)N=NC2=C(C=C(C(=C2)C)N=NC3=C(C=CC4=CC=CC=C43)O)C
The molecule is a bis(azo) compound that is 2-naphthol substituted at position 1 by a {4-[(2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections and for staining of protein bound lipids in paraffin sections. It has a role as a histological dye. It is a member of azobenzenes, a bis(azo) compound and a member of naphthols. It derives from a 2-naphthol.
SMILES: COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O
The molecule is a lactol that is DIBOA in which the hydrogen at position 7 is replaced by a methoxy group. It has been isolated from the maize plants. It has a role as a plant metabolite and an allelochemical. It is a lactol, a benzoxazine, an aromatic ether and a cyclic hydroxamic acid. It derives from a DIBOA.
SMILES: CC1=CC=C(CC1)[C@H](C)CCC=C(C)C
The molecule is a sesquiterpene that is cyclohexa-1,3-diene which is substituted by a methyl group at position 1 and a 6-methylhept-5-en-2-yl group at position 4 (the R enantiomer). It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.
SMILES: C([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N)C(=O)N
The molecule is a dipeptide formed from two L-asparagine units. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-asparagine.
SMILES: CC1=[NH+]CC[C@H](N1)C(=O)[O-]
The molecule is a zwitterion obtained by transfer of a proton from the carboxy group to the nitrogen alpha to the carboxy group. The major species at pH 7.3. It is a tautomer of an ectoine.
SMILES: CSCCC(=O)C(=O)O
The molecule is a 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase. It derives from a butyric acid and a L-methionine. It is a conjugate acid of a 4-methylthio-2-oxobutanoate.
SMILES: COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O
The molecule is a trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. It has a role as a plant metabolite and an antiemetic. It is a dihydroxyflavone and a trimethoxyflavone. It derives from a quercetin.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)N)O)O)O
The molecule is a D-glucosaminide having (S)-malyl as the anomeric substituent and alpha-configuration at the anomeric centre. It is a D-glucosaminide and a monosaccharide derivative. It derives from a (S)-malic acid.
SMILES: CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Cl-]
The molecule is the chloride salt of ipratropium. It is a quaternary ammonium salt and a chloride salt. It contains an ipratropium.
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CC/C=C(\\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\\C)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC3(C)C)C)O)C(=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)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)C=C)C)C=C)O)O)O
The molecule is a triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has a role as an antineoplastic agent and a plant metabolite. It is an enoate ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
SMILES: C1=C(C=C(OC1O)C(=O)O)C(=O)O
The molecule is a dicarboxylic acid comprising 2-hydroxy-2H-pyran having two carboxy groups located at the 4- and 6-positions. It is a dicarboxylic acid, a member of pyrans and a lactol. It is a conjugate acid of a 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-).
SMILES: C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)O
The molecule is a pyruvic acid derivative having a 2-hydroxybenzylidene group attached at the 3-position and E-stereochemistry. It derives from a pyruvic acid. It is a conjugate acid of a (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)OP(=O)(O1)[O-])[O-]
The molecule is a cyclic pyrimidine dinucleotide that consists of two UMP units cyclised via 3',5'-linkages, major species at pH 7.3. It is an organophosphate oxoanion and a cyclic pyrimidine dinucleotide.
SMILES: CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
The molecule is a member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a methoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antileishmanial activity as well as inhibitory activity towards hepatitis C protease. It has a role as a metabolite, a hepatitis C protease inhibitor, an antileishmanial agent and an antineoplastic agent. It is an enol ether and a member of monohydroxy-1,4-benzoquinones. It derives from an embelin.
SMILES: C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)N
The molecule is a 1-(phosphoribosyl)imidazolecarboxamide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide(4-).
SMILES: C(=CC(=O)O)C(=C(C(=O)O)Cl)Cl
The molecule is a dichloromuconic acid in which the two chloro groups are placed at positions 2 and 3. It is a conjugate acid of a 2,3-dichloromuconate(2-).
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OS(=O)(=O)[O-]
The molecule is an organosulfate oxoanion resulting from deprotonation of the sulfate OH group of D-glucopyranose 6-sulfate; major species at pH 7.3. It is a conjugate base of a D-glucopyranose 6-sulfate.
SMILES: C#CCCCCCCCCCCCCCCCC(=O)O
The molecule is an acetylenic fatty acid that is octadecanoi acid (stearic acid) which has been doubly dehydrogenated at positions 17 and 18 to give the corresponding alkynoic acid. It has a role as a P450 inhibitor, an EC 1.14.14.94 (leukotriene-B4 20-monooxygenase) inhibitor and an EC 1.14.15.3 (alkane 1-monooxygenase) inhibitor. It is a long-chain fatty acid, an acetylenic fatty acid, a terminal acetylenic compound and a monounsaturated fatty acid.
SMILES: C(C(=O)[O-])[NH3+]
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of glycine. It is a tautomer of a glycine.
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)NC(=O)C
The molecule is a UDP-amino sugar having 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose as the amino sugar component. It derives from a bacillosamine. It is a conjugate acid of an UDP-N,N'-diacetylbacillosamine(2-).
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.O=[Mo+4]
The molecule is an Mo-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central Mo(=O) moiety. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. It is a conjugate acid of a Mo(=O)-bis(molybdopterin guanine dinucleotide)(4-).
SMILES: C([C@@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O
The molecule is a xylonate. It has a role as a human metabolite. It is a conjugate base of a L-xylonic acid. It is an enantiomer of a D-xylonate.
SMILES: C[NH+](C)C1CSSSC1
The molecule is an organic cation resulting from the protonation of the amino group of thiocyclam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a thiocyclam.
SMILES: C1=CSC(=N1)N
The molecule is a primary amino compound that is 1,3-thiazole substituted by an amino group at position 2. It is a member of 1,3-thiazoles and a primary amino compound.
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)NCCSSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O
The molecule is a pentaanionic form of coenzyme A-glutathione mixed disulfide; major species at pH 7.3. It is an organophosphate oxoanion and an organic disulfide. It is a conjugate base of a CoA-glutathione.
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)N/N=C/C3=CC4=NC=CN=C4C=C3)N
The molecule is a D-tryptophan derivative obtained by formal condensation of the carboxy group of D-tryptophan with the amino group of (quinoxalin-6-yl)methylidenehydrazide. It directly targets the Rho GEF binding domain, thereby preventing Rho from interacting with its GEFs It has a role as a RhoA inhibitor, a RhoC inhibitor and an antineoplastic agent. It is a D-tryptophan derivative, a quinoxaline derivative and a hydrazone.
SMILES: CCCCCCCC/C=C/CCCCCCCCC(=O)[O-]
The molecule is a monounsaturated fatty acid anion that is the conjugate base of 10-nonadecenoic acid. It has a role as a human metabolite. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and a straight-chain fatty acid anion. It is a conjugate base of a 10-nonadecenoic acid.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
The molecule is a 17beta-hydroxy steroid that is testosterone in which the hydrogen at position 17 is replaced by an ethynyl group and in which the methyl group attached to position 10 is replaced by hydrogen. It has a role as a synthetic oral contraceptive and a progestin. It is a 17beta-hydroxy steroid, a terminal acetylenic compound, a tertiary alcohol and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.
SMILES: C1[C@H](C=N[C@@H]1C(=O)[O-])O
The molecule is the 1-pyrrolinecarboxylate formed by deprotonation of the carboxy group of (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid; principal microspecies at pH 7.3. It is a conjugate base of a (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid.
SMILES: C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
The molecule is an organic disulfide and a glutathione derivative. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a glutathione disulfide(2-).
SMILES: C1=CC=C(C=C1)C(=O)CCCC(=O)C(=O)O
The molecule is a dioxo monocarboxylic acid consisting of 6-phenylhexanoic acid having the two oxo groups at the 2- and 6-positions. It derives from a hexanoic acid. It is a conjugate acid of a 2,6-dioxo-6-phenylhexanoate.
SMILES: 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-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of acetoacetic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a butyryl-CoA and an acetoacetic acid. It is a conjugate acid of an acetoacetyl-CoA(4-).
SMILES: C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC(=O)[C@]34CC[C@]5([C@@]4(C[C@@H]6[C@H]5[C@@H]7[C@@H](CCC6=C)C(=C)C(=O)O7)O)O)OC(=O)C2=C
The molecule is a sesquiterpene lactone isolated from the whole plants of Ainsliaea macrocephala; exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a spiro compound and a sesquiterpene lactone.
SMILES: C/C/1=C\\CCC(=C)[C@@H]2CC([C@@H]2CC1)(C)C
The molecule is a sesquiterpene with a [7.2.0]-bicyclic structure comprising fused 9- and 4-membered rings, with a cis-ring junction, a methylidene group at position 9, and methyl groups at positions 3, 11, and 11. It has a role as a metabolite. It is a sesquiterpene and an ortho-fused bicyclic hydrocarbon.
SMILES: CCCC(=O)OP(=O)([O-])[O-]
The molecule is dianion of butanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a butanoyl dihydrogen phosphate.
SMILES: C1[C@H]2C(=O)N[C@@H](CC3=CC(=C(C=C3)O)C4=C(C=CC1=C4)O)C(=O)N2
The molecule is an organic heterotetracyclic compound obtained via intramolecular oxidative aromatic coupling of cyclo(L-tyrosyl-L-tyrosyl). It has a role as a metabolite. It is a polyphenol, an organic heterotetracyclic compound and a member of 2,5-diketopiperazines. It derives from a cyclo(L-tyrosyl-L-tyrosyl).
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CC[NH+]3C[C@@]4(C=C)O)O
The molecule is an organic cation that is the conjugate acid of 3-hydroxyquinine, formed via protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 3-hydroxyquinine.
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H](CO)O)O)O
The molecule is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of CDP-glycerol; major species at pH 7.3. It is a conjugate base of a (2R)-CDP-glycerol.
SMILES: C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)(O)O)O)O)O)O)O
The molecule is an aldoheptose phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 1-phosphate(2-).
SMILES: C[C@@H](C(=O)[O-])O
The molecule is an optically active form of lactate having (S)-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (S)-lactic acid. It is an enantiomer of a (R)-lactate.
SMILES: CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F
The molecule is the prodrug of fluphenazine, an antipsychotic drug used for the symptomatic management of psychosis in patients with schizophrenia. It has a role as a phenothiazine antipsychotic drug, a prodrug and a dopaminergic antagonist. It is a member of phenothiazines, a decanoate ester, an organofluorine compound and a N-alkylpiperazine. It derives from a fluphenazine.