jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H](/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@@H](C(=O)O3)C(=O)[C@@H](C)[C@H](C)O)C)Cl)[C@@H](C)O
The molecule is an azaphilone that is the 12beta-hydroxy derivative of chaetoviridin C. It has been isolated from Chaetomium globosum. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol. It derives from a chaetoviridin C.
SMILES: CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)N
The molecule is a tripeptide composed of L-glutamic acid and two L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-valine.
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)C
The molecule is a steroid glucosiduronic acid that is hyocholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a hyocholic acid. It is a conjugate acid of a hyocholate 6-O-(beta-D-glucuronide)(2-).
SMILES: CCCCCCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO
The molecule is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a dodecanoyl group. It has a role as a nonionic surfactant. It is a polysorbate and a dodecanoate ester.
SMILES: C/C/1=C\\CC[C@](/C=C/[C@](CCC2=C[C@@H](C1)OC2=O)(C(C)C)O)(C)O
The molecule is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by hydroxy groups at positions 1 and 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a diol.
SMILES: C[C@H](CCCCCCCCCC[C@H](CC(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is (14R)-14-hydroxypentadecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (14R)-14-hydroxypentadecanoic acid.
SMILES: C[C@@H](CCC[C@@H](C)CCC/C(=C/COP(=O)(O)O)/C)CCCC(C)C
The molecule is a polyprenol phosphate that is the monophosphate derivative of phytol. It derives from a phytol. It is a conjugate acid of a phytyl phosphate(2-).
SMILES: C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)([O-])[O-].O=[Mo+2]=O
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of MoO2-molybdopterin cofactor. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. It is a conjugate base of a MoO2-molybdopterin cofactor.
SMILES: CCCCCCCCCOC1=CC2=C(C=C1)NC=C2CC[NH3+]
The molecule is an organic cation that is the conjugate acid of 5-nonyloxytryptamine, arising from selective protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-nonyloxytryptamine.
SMILES: C(CN)[C@@H](C(=O)[O-])N
The molecule is an L-alpha-amino-acid anion that is the conjugate base of L-2,4-diaminobutyric acid, arising from deprotonation of the carboxy group. It derives from a butyrate. It is a conjugate base of a L-2,4-diaminobutyric acid.
SMILES: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
The molecule is a flavone C-glycoside that is 7-O-methylapigenin in which the hydrogen at position 6 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite, an adenosine A1 receptor antagonist, an anti-inflammatory agent, an antioxidant and a hypoglycemic agent. It is a flavone C-glycoside, a monosaccharide derivative, a polyphenol, a monomethoxyflavone and a dihydroxyflavone. It derives from an apigenin.
SMILES: CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C(=C3S2)[N+](=O)[O-].[Cl-]
The molecule is an organic chloride salt having 3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium as the counterion. It stains nuclei green and is sometimes used as a counterstain to red or purple primary stains. It has a role as a fluorochrome and a histological dye. It contains a 3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium.
SMILES: CC(C)C(C(=O)[O-])O
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group. It has a role as a human metabolite. It is a conjugate base of a 2-hydroxy-3-methylbutyric acid.
SMILES: CC(C)CC1=C([N+](=C(C(=[N+]1O)O)CC(C)C)O)O.[Fe].[Fe]
The molecule is a iron chelate in which the four oxygen atoms from pulcherriminic acid are coordinated with two iron atoms. A red extracellular pigment formed by a number of species of bacteria and some species of yeast after growth in media enriched in iron(III). It has a role as a biological pigment. It derives from a pulcherriminic acid.
SMILES: C1=C(NC=[NH+]1)C[C@@H](C(=O)O)[NH3+]
The molecule is the L-enantiomer of histidinium(2+). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-histidinium(1+). It is an enantiomer of a D-histidinium(2+).
SMILES: C1=C[C@@](OC1=O)(CC(=O)[O-])Cl
The molecule is a (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate obtained by deprotonation of the carboxy group of (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid.
SMILES: C1=CC=C(C=C1)/C=C/C=O
The molecule is the E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes. It has a role as a hypoglycemic agent, an EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor, a vasodilator agent, an antifungal agent, a flavouring agent, a plant metabolite and a sensitiser. It is a 3-phenylprop-2-enal and a member of cinnamaldehydes.
SMILES: C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)([O-])[O-])O)O)O)S(=O)(=O)[O-]
The molecule is an organophosphate oxoanion that is the trianion of 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate; major species at pH 7.3. It is an organosulfonate oxoanion and an organophosphate oxoanion. It is a conjugate base of a 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z,15Z)-octadecatrienoyl and (9Z)-octadecenoyl respectively. It derives from an alpha-linolenic acid and an oleic acid.
SMILES: C[C@](CO)([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)O)O
The molecule is a nucleotide-alditol, an alditol 4-phosphate and a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-CDP-2-C-methyl-D-erythritol(2-).
SMILES: CCN=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=NCC)N)N
The molecule is a substituted diphenylfuran in which two N-ethylamidino substituents are located at the two para-positions on the phenyl rings. It is a carboxamidine and a substituted diphenylfuran. It derives from a hydride of a 2,5-diphenylfuran.
SMILES: C(C(=O)[C@H]([C@@H](C(=O)C(=O)[O-])O)O)O
The molecule is conjugate base of 2,5-didehydro-D-gluconic acid. It derives from a D-gluconate. It is a conjugate base of a 2,5-didehydro-D-gluconic acid.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[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)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCC)O
The molecule is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is pentanoyl. A synthetic modification of the natural ganglioside GM2.
SMILES: C1=CC=C(C=C1)CCC(=O)C2=C(C(=C(C3=C2OC4=CC=CC=C4C3=O)O)CC5=CC=CC=C5O)O
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. It is isolated from the roots of Uvaria acuminata and exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a member of phenols and a member of dihydrochalcones.
SMILES: CC12CCCCC1C(=O)OC2=O
The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methylhexahydrophthalic acid. It has a role as an allergen and a curing agent. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.
SMILES: C1CC1C(=C2C(=O)CC(CC2=O)C(=O)O)O
The molecule is a monocarboxylic acid that is 3,5-dioxocyclohexanecarboxylic acid substituted by a cyclopropyl(hydroxy)methylidene group at position 4. It is a metabolite of the plant growth regulator trinexapac-ethyl. It has a role as a marine xenobiotic metabolite, an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a monocarboxylic acid, a beta-hydroxy ketone, an enol and a member of cyclopropanes.
SMILES: CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=CC=C3O
The molecule is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a methyl substituent at C-3 and by hydroxy groups at C-1, C-2 and C-8. It derives from a chrysophanol.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)COP(=O)(O)OCCN
The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z,11Z)-octadecadienyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.
SMILES: COC1=CC(=O)C(=CC1=O)C2=COC3=C(C2=O)C=CC(=C3)O
The molecule is a hydroxyisoflavone with a quinone structure in ring B. Isolated from Dalbergia parviflora, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a metabolite. It is a methoxyisoflavone, a hydroxyisoflavone, an oxoisoflavone and a member of 1,4-benzoquinones.
SMILES: C([C@@H](COP(=O)([O-])[O-])O)O
The molecule is a glycerol 1-phosphate(2-) that is the dianion of sn-glycerol 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as an archaeal metabolite. It is a conjugate base of a sn-glycerol 1-phosphate.
SMILES: C(C(=O)O)N(CC(=O)O)CP(=O)(O)O
The molecule is a tertiary amino compound that consists of iminodiacetic acid bearing an N-phosphonomethyl substituent. It is a glycine derivative, an amino dicarboxylic acid, a member of phosphonic acids and a tertiary amino compound.
SMILES: CCOC(=O)CCCCCC(C(=C)C(=O)O)C(=O)O
The molecule is a tensyuic acid that is tensyuic acid B in which the methyl ester group has been replaced by an ethyl ester group. The (-) isomer. In contrast to (inactive) tensyuic acid B, tensyuic acid C shows moderate antimicrobial activity against Bacillus subtilis. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a tensyuic acid, an ethyl ester and a dicarboxylic acid.
SMILES: [O-]P([O-])[O-]
The molecule is a trivalent inorganic anion obtained by removal of all three protons from phosphorous acid. It is a trivalent inorganic anion and a phosphite ion. It is a conjugate base of a hydrogenphosphite.
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)C[C@H](C(=O)[O-])[NH3+]
The molecule is zwitterionic form of 3-hydroxy-D-kynurenine arising from transfer of a proton from the carboxy to the amino group; major microspecies at pH 7.3 It is an enantiomer of a 3-hydroxy-L-kynurenine zwitterion.
SMILES: C/C(=C\\COP(=O)(O)OP(=O)(O)O)/CC[C@H]1[C@@]2(CCCC([C@H]2CC[C@]1(C)O)(C)C)C
The molecule is a diterpenyl phosphate that is the O-diphospho derivative of ent-copal-8-ol. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of an ent-copal-8-ol diphosphate(3-).
SMILES: CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N
The molecule is a sulfonamide consisting of pyrimidine having methyl substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. It has a role as an antiinfective agent. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
SMILES: C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O
The molecule is a L-threonine derivative phosphorylated at the side-chain hydroxy function. It has a role as an Escherichia coli metabolite. It is a L-threonine derivative, a non-proteinogenic L-alpha-amino acid and an O-phosphoamino acid. It is a conjugate acid of an O-phosphonato-L-threonine(2-).
SMILES: C1C(N=C(S1)N)C(=O)O
The molecule is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole which is substituted at positions 2 and 4 by an amino and a carboxy group, respectively. It is a member of 1,3-thiazoles and a sulfur-containing amino acid. It is a tautomer of a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion.
SMILES: C1=CC2=C(C=C(C=N2)C3=CC=C(C=C3)O)C4=C1C=CN=C4
The molecule is a member of the class of phenanthrolines that is 2,7-phenanthroline substituted at position 9 by a 4-hydroxyphenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of phenanthrolines and a member of phenols.
SMILES: CN1C=C(N=C1)CC(C(=O)[O-])[NH3+]
The molecule is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 1-methylhistidine; major species at pH 7.3. It has a role as a human urinary metabolite. It is a tautomer of a 1-methylhistidine.
SMILES: C1CCN[C@@H](C1)C(=O)O
The molecule is the L-enantiomer of pipecolic acid. It is a metabolite of lysine. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a L-pipecolate. It is an enantiomer of a D-pipecolic acid. It is a tautomer of a L-pipecolic acid zwitterion.
SMILES: C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
The molecule is a sulfonium betaine that is a conjugate base of S-adenosyl-L-methionine obtained by the deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a L-methioninate. It is a conjugate base of a S-adenosyl-L-methionine.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCCCCCC(=O)O
The molecule is a very long-chain monounsaturated fatty acid that is hexacosanoic acid having a double bond at position 17 (the Z-isomer). It has a role as a human metabolite. It is a conjugate base of a (9Z)-hexacosenoic acid. It is a conjugate acid of a (17Z)-hexacosenoate.
SMILES: CC(C)CCCC(C)CCCC(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 a multi-methyl-branched fatty acyl-CoA that is the S-(4,8,12-trimethyltridecanoyl) derivative of coenzyme A. It is a multi-methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a 4,8,12-trimethyltridecanoyl-CoA(4-).
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C
The molecule is a steroid phosphate oxoanion obtained by deprotonation of the phosphate OH groups of dexamethasone phosphate. It is a conjugate base of a dexamethasone phosphate.
SMILES: C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N
The molecule is a 1-(phosphoribosyl)imidazole that is 5-aminoimidazole in which the proton at position 1 has been replaced by a 5-phospho-beta-D-ribofuranosyl group. It has a role as a bacterial metabolite. It is a 1-(phosphoribosyl)imidazole and an aminoimidazole. It is a conjugate acid of a 5-amino-1-(5-phosphonato-beta-D-ribosyl)imidazol-3-ium.
SMILES: C1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H](CO[C@@H]([C@@H]3O)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O)O)C(=O)O)O)O)C(=O)O)O)O)O)O
The molecule is a tetrasaccharide consisting of alternating D-glucuronic acid and D-xylosyl residues joined in sequence by (1->3)-linkages. A repeating unit in glycoprotein DAG1 It is a carbohydrate acid and a tetrasaccharide.
SMILES: C1=CC(=C(C=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)O
The molecule is a quercetin O-glycoside that is quercetin with a beta-D-galactosyl residue attached at position 3. Isolated from Artemisia capillaris, it exhibits hepatoprotective activity. It has a role as a hepatoprotective agent and a plant metabolite. It is a tetrahydroxyflavone, a monosaccharide derivative, a beta-D-galactoside and a quercetin O-glycoside.
SMILES: C[C@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C=C3)O)O)O)OC
The molecule is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a hydroxy group at position 7, a methoxy group at position 6 and a 3,4-dihydroxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of catechols and a member of guaiacols.
SMILES: [C@@H]([C@H]([C@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O
The molecule is a mannarate(2-) that is the dianion obtained by the deprotonation of the carboxy groups of L-mannaric acid. It is a conjugate base of a L-mannarate(1-). It is an enantiomer of a D-mannarate(2-).
SMILES: CC1=C(C(=C(C(=C1O)OC)OC)O)C/C=C(\\C)/CC/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
The molecule is a ubiquinol in which the polyprenyl substituent is octaprenyl. It has a role as an antineoplastic agent. It is an ubiquinol and a polyprenylhydroquinone.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(CO)CO)O)O)O)O
The molecule is a glucosylglycerol consisting of an alpha-D-glucosyl residue attached at position 2 of glycerol via a glycosidic bond. It has a role as an osmolyte and a bacterial metabolite. It is a glucosylglycerol and an alpha-D-glucoside.
SMILES: [2H]C([2H])(C(=O)O)C([2H])([2H])C(=O)O
The molecule is a deuterated compound that is succinic acid in which the four methylene hydrogens are replaced by deuterium. It is a deuterated compound, an alpha,omega-dicarboxylic acid and a C4-dicarboxylic acid.
SMILES: CC1=C(C[C@H](C1(C)C)CC(=O)[O-])O
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid.
SMILES: CC(C)([C@@H](C(=O)O)N=CC1=C(OC(=N1)CC2=CC=CC=C2)O)S[Hg]C3=CC=C(C=C3)C(=O)O
The molecule is an arylmercury compound consisting of benzylpenicillenic acid conjugated via its mercapto group to 4-carboxyphenylmercury. It is a monocarboxylic acid, an arylmercury compound and a benzylpenicillenic acid.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O[C@H](CO)COP(=O)(O)OCCN
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl. It has a role as a metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 22:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
SMILES: CC(=O)C(=O)[C@H](COP(=O)([O-])[O-])O
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of (S)-4-hydroxy-2,3-pentanedione-5-yl phosphate. Major structure at pH 7.3. It is a conjugate base of a (2S)-2-hydroxy-3,4-diketopentyl phosphate.
SMILES: CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OCCCCO[N+](=O)[O-]
The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of flurbiprofen with the free hydroxy group of 4-(nitrooxy)butanol. It is a non-steroidal anti-inflammatory agent showing inhibitory effects against the cyclooxygenases COX1 and COX2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a vasodilator agent. It is an organofluorine compound, a member of biphenyls, a carboxylic ester and a nitrate ester. It derives from a flurbiprofen.
SMILES: CCOCCCOC(=O)C
The molecule is an acetate ester that is propyl acetate substituted by an ethoxy group at position 3. It is an acetate ester and an ether.
SMILES: CC(C)CCCC(C)COS(=O)(=O)O
The molecule is an alkyl sulfate that is the sulfuric ester of 2,6-dimethylheptan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from a 2,6-dimethylheptan-1-ol. It is a conjugate acid of a 2,6-dimethylheptyl sulfate.
SMILES: C([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O
The molecule is a lyxonic acid that has L-configuration. It has a role as a human urinary metabolite and a rat metabolite. It is a conjugate acid of a L-lyxonate. It is an enantiomer of a D-lyxonic acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
The molecule is a 1-icosenoyl-sn-glycero-3-phosphocholine in which the the double bond of the icosenoyl group is at the 11-12 position and has Z configuration.
SMILES: CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O
The molecule is a derivative of puromycin lacking the O-methyl group on the tyrosyl residue. It is a conjugate base of an O-demethylpuromycin(1+).
SMILES: C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N
The molecule is a purine nucleoside in which guanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It inhibits DNA synthesis and causes cell death. It has a role as an antineoplastic agent and a DNA synthesis inhibitor. It is a beta-D-arabinoside and a purine nucleoside.
SMILES: COC1=CC=CC=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)O)O
The molecule is a naphthalenesulfonic acid that is naphthalene-1-sulfonic acid carrying additional hydroxy and (2-methoxyphenyl)diazenyl substituents at positions 4 and 3 respectively. The sodium salt is the biological stain 'acid red 4'. It is a naphthalenesulfonic acid, a member of azobenzenes, a member of naphthols and an aromatic ether. It is a conjugate acid of a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)CO)O)O)O)O)O
The molecule is a glucotriose consisting of two alpha-D-glucopyranosyl residues and a D-glucopyranosyl residue joined in sequence by (1->3) and (1->2) glycosidic linkages. It is an oligosaccharide and a glucotriose. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.
SMILES: CN1C=NC=C1C[C@@H](C(=O)[O-])[NH3+]
The molecule is a L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring; major species at pH 7.3. It is a L-histidine derivative, a non-proteinogenic L-alpha-amino acid and a zwitterion. It is a tautomer of a N(pros)-methyl-L-histidine.
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OC56C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC6=O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a sialopentaosylceramide consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, one L-fucose residue, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage; commonly known as lactamized sialyl 6-sulfo Lewis X ganglioside. It is a sialopentaosylceramide and an oligosaccharide sulfate. It contains a delta-lactam ring.
SMILES: C([C@H]([C@@H]1[C@@H]([C@@H]([C@H](O1)O)O)O)O)O
The molecule is a D-mannofuranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-L-mannofuranose.