jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)O)OO2)OO
The molecule is a member of the class of prostaglandins G that is 9alpha,11alpha-epidioxy-13-trans-prostenoic acid carrying an additional hydroperoxy substituent at the 15S-position. It has a role as a human metabolite. It is a prostaglandins G, a peroxol and an olefinic compound. It is a conjugate acid of a prostaglandin G1(1-).
SMILES: CC(=CCC/C(=C/CC/C(=C/[C@H]1[C@@H]([C@@]1(C)CC/C=C(\\C)/CCC=C(C)C)COP(=O)(O)O)/C)/C)C
The molecule is a triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a monophosphate group. It is a triterpenoid and a triterpenyl phosphate.
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O
The molecule is a benzoate ester and a gallate ester. It derives from a gallic acid. It is a conjugate acid of a digallate.
SMILES: CC(=O)N[C@@H](CCCC(=O)OP(=O)(O)O)C(=O)O
The molecule is an aminoacyl phosphate consisting of N-acetyl-L-2-aminoadipic acid having the phosphate group located at the 6-position. It derives from a L-2-aminoadipic acid. It is a conjugate acid of a N-acetyl-L-2-aminoadipate 6-phosphate(3-).
SMILES: C[C@H](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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cholic acid. It derives from a cholic acid. It is a conjugate acid of a choloyl-CoA(4-).
SMILES: C1=CC=C(C=C1)CCC=O
The molecule is a benzene which is substituted by a 3-oxopropyl group at position 1. It has a role as a flavouring agent and a plant metabolite. It is an aldehyde and a member of benzenes. It derives from a benzene.
SMILES: C(CN)CO
The molecule is a member of the class of propanolamines that is propane with a hydroxy substituent at C-1 and an amino substituent at C-2, making it both a primary amine and a primary alcohol. It is a primary alcohol, a primary amine and a propanolamine.
SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O
The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is a conjugate base of a 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid.
SMILES: C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N)CN[C@@H]4[C@H]([C@H]([C@H]5[C@@H]4O5)O)O
The molecule is a 7-deazaguanine ribonucleoside obtained by formal epoxidation of the cyclohexene moiety of queuosine. It is a 7-deazaguanine ribonucleoside and an epoxide.
SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@H]5[C@H](OC(C5O)O)OC4=C1
The molecule is an aflatoxin B1 compound formed via enzymic epoxidation of aflatoxin B1 followed by non-enzymic hydrolysis. It derives from an aflatoxin B1.
SMILES: C(SC#N)SC#N
The molecule is a member of the class of thiocyanates that is methane in which two of the hycrogens have been replaced by thiocyanato groups. Used as a biocide for the control of various pathogens and algae in industrial water systems and as a fungicide for the control of surface moulds and sapstain fungi on wood. It has a role as a fungicide and an antibacterial agent.
SMILES: C/C=[N+](/O)\\[O-]
The molecule is an aci-nitro compound that is the predominant form of ethylnitronate at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an aci-nitroethane(1-). It is a tautomer of a nitroethane.
SMILES: C[As](=O)(O)O
The molecule is a member of arsonic acids, a one-carbon compound and an organoarsonic acid. It is a conjugate acid of a methylarsonate(1-).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC(CO)CO
The molecule is a monoacylglycerol 20:5 in which the acyl group specified at position 2 is (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl. It derives from an all-cis-5,8,11,14,17-icosapentaenoic 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](OC2O)CO)O)O)O)O)O
The molecule is a disaccharide that is D-glucopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-L-fucopyranoside. It is a glycoside, an alpha-L-fucoside and a glycosylglucose. It derives from a D-glucopyranose.
SMILES: CCC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)(C(=O)O)O)O
The molecule is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 5). It is an [8)-alpha-Neu5Pr-(2->]n and an amino pentasaccharide.
SMILES: CC1=C(C=C2C(=C1OC)CNC2=O)O
The molecule is a member of the class of isoindoles that is 6-hydroxy-4-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one which is substituted at position 4, 5, and 6 by methoxy, methyl, and hydroxy groups, respectively. A secondary metabolite found in Aspergillus silvativus, Aspergillus nidulans and Alternaria cichorii, it is poisonous to Russian knapweed (Acroptilon repens). It has a role as a mycotoxin. It is a member of isoindoles and a member of phenols.
SMILES: C[N+]1(CCCC(C1)NC(=O)CCCC(=O)O)CC2=CC=C(C=C2)C(=O)NCCO
The molecule is a piperidinium ion that is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by a [3-(4-carboxybutanamido)-N-methylpiperidinio]methyl group. It has a role as a hapten. It is a piperidinium ion and a quaternary ammonium ion.
SMILES: CC(C)C1=CC(=CC(=C1NC(=S=O)NC(C)(C)C)C(C)C)OC2=CC=CC=C2
The molecule is a sulfoxide resulting from the oxidation of the thiourea sulfur group of diafenthiuron. It has a role as a proacaricide, a proinsecticide and an oxidative phosphorylation inhibitor. It is a thiourea acaricide, a thiourea insecticide, an aromatic ether and a sulfoxide. It derives from a diafenthiuron.
SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl
The molecule is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a tert-butyl group at the amino nitrogen and a chloro group at position 6. It is metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O
The molecule is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It derives from an Ins-1-P-Cer(t18:0/26:0).
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
The molecule is a lipid A derivative having an alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-heptosyl-4-phosphonatoheptosyl-(KDO)2-lipid A(8-).
SMILES: C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O
The molecule is a beta-diketone and an aromatic ketone. It has a role as an anticoagulant. It derives from a hydride of an indane.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O
The molecule is the xanthosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-triphosphate and a xanthosine 5'-phosphate. It is a conjugate acid of a XTP(3-).
SMILES: C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)O
The molecule is an organic heterotricyclic compound that is pyrido[3',2':4,5]furo[3,2-d]pyrimidine substituted at positions 2 and 4 by 3-hydroxyphenyl and morpholin-4-yl groups respectively. A dual-kinase inhibitor with anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a member of phenols, an organic heterotricyclic compound, a tertiary amino compound and an aromatic amine.
SMILES: CCC(C1=NC2=C(N=C(NC2=O)N)N(C1=O)C)O
The molecule is a member of the class of pteridines that is lpteridine-4,7(3H,8H)-dione carrying additional amino, 1-hydroxypropyl and methyl substituents at positions 2, 6 and 8. It has a role as an animal metabolite. It is a member of pteridines and a secondary alcohol.
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]2OC3=CC(=C(C(=C3)O)C(=O)/C=C/C4=CC=C(C=C4)O)O)CO)O)O)O)O)O
The molecule is a disaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 6' and a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy group at position 4' respectively. It is a member of chalcones, a member of resorcinols and a disaccharide derivative. It derives from a trans-chalcone.
SMILES: CC1=CCC2C3C1C2(CCCC3(C)C)C
The molecule is a bridged compound and sesquiterpene that is tricyclo[5.4.0.0(2,8)]undecane that is substituted by methyl groups at the 2, 6, 6, and 9 positions and has a double bond between positions 9 and 10. It is a bridged compound, a polycyclic olefin and a sesquiterpene.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)OS(=O)(=O)O)O)CO)O)O
The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-3-O-sulfo-alpha-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc.
SMILES: C(CC(=O)O)CS
The molecule is a monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 has been replaced by a thiol group. It is a thiol and a monocarboxylic acid. It is a conjugate acid of a 4-sulfanylbutanoate.
SMILES: CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
The molecule is an optically active form of sulpiride having (S)-configuration. The active enantiomer of the racemic drug sulpiride. Selective D2-like dopamine antagonist (Ki values are ~ 0.015. ~ 0.013, 1, ~ 45 and ~ 77 muM at D2, D3, D4, D1 and D5 receptors respectively). It has a role as a dopaminergic antagonist, an antidepressant, an antiemetic and an antipsychotic agent. It is an enantiomer of a (R)-(+)-sulpiride.
SMILES: COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC
The molecule is the (7alpha,7'alpha,8alpha,8'alpha)-stereoisomer of syringaresinol. It has a role as an antineoplastic agent. It is an enantiomer of a (-)-syringaresinol.
SMILES: C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O
The molecule is a gulonic acid formed by oxidising the aldehyde group of L-gulose to a carboxylic acid group. It is a conjugate acid of a L-gulonate. It is an enantiomer of a D-gulonic acid.
SMILES: C1=CC(=O)C(C(=C1)C(=O)[O-])N
The molecule is a 4-oxo monocarboxylic acid anion that is 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilate and results from the removal of a proton from the carboxylic acid group of 2,3-dihydro-3-oxoanthranilic acid. It is a 4-oxo monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 2,3-dihydro-3-oxoanthranilic acid. It is a tautomer of a 3-hydroxyanthranilate.
SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C
The molecule is a sesquiterpene lactone that is 3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2-one bearing two methyl substituents at positions 5 and 8a as well as a methylidene substituent at position 3. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a sesquiterpene lactone, a naphthofuran and an olefinic compound.
SMILES: CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4C[C@@H](OC4=O)CO)F
The molecule is a member of the class of pyridines that is pyridine which is substituted by a 2-methyl-2H-tetrazol-5-yl group at position 2 and by a 2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl group at position 5. It is used as its phosphate pro-drug used for the treatment of acute bacterial skin and skin structure infections caused by certain susceptible bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis. It has a role as an antimicrobial agent, a drug metabolite and a protein synthesis inhibitor. It is a member of pyridines, a member of tetrazoles, an organofluorine compound, an oxazolidinone, a primary alcohol and a carbamate ester.
SMILES: C1=CC(=C(C(=C1)Cl)C2=NC3=C(C=C2)C=C(C=C3)CC(C(=O)O)OC(=O)C4=C(C=CC=C4Cl)Cl)Cl
The molecule is a member of quinolines, a dichlorobenzene, a monocarboxylic acid and a carboxylic ester. It contains a 2,6-dichlorobenzoyl group. It derives from a rac-lactic acid.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an organophosphate oxoanion that is the trianion of beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3. It is a conjugate base of a beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)N
The molecule is a dinucleotide comprising adenosine and guanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus; major species at pH 7.3.
SMILES: CC1=C(C(=CC=C1)C)NC2=NCCCS2.Cl
The molecule is the hydrochloride salt of xylazine. It is used as a sedative, analgesic, and muscle relaxant in veterinary medicine. It has a role as an alpha-adrenergic agonist, an analgesic, an emetic, a muscle relaxant and a sedative. It contains a xylazine(1+).
SMILES: C/C/1=C\\CCC(=C)[C@@H]2C[C@]([C@H]2CC1)(C)C(=O)CC=C(C)C
The molecule is a diterpenoid of the xeniaphyllane type isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid and a ketone.
SMILES: CC(=CCC/C(=C/CC/C(=C/COC1=C(C=C2C(=C1O)CNC2=O)OC)/C)/C)C
The molecule is a member of the class of isoindoles that is isoindolin-1-one which is substituted at positions 4, 5 and 6 by hydroxy, triprenyloxy and methoxy groups, respectively. The alkaloid was isolated from the model fungus Aspegillus nidulans. It has a role as a metabolite. It is an alkaloid, a member of isoindoles, a gamma-lactam and a member of phenols. It contains a 2-trans,6-trans-farnesyl group.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4[C@H](C=C3C2)O)C[C@@H]([C@@H]5[C@H](C)CCC(=C)C(C)C)O)C)C)O)O)OC(=O)C
The molecule is a steroid saponin that is 3,7,16-trihydroxyergosta-5,24(28)-diene substituted by a 4-O-acetyl-6-deoxy-alpha-L-galactopyranosyl residue at position 3 via a glycosidic linkage (the 3beta,7beta,16beta stereoisomer). Isolated from Sinularia crispa, it exhibits spermatostatic activity. It has a role as a metabolite. It is a steroid saponin, an acetate ester, an ergostanoid, a monosaccharide derivative, a secondary alcohol, a 16beta-hydroxy steroid and a 7beta-hydroxy steroid.
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N
The molecule is a mixture comprising of theophylline and ethylenediamine in a 2:1 ratio. It has a role as a bronchodilator agent and a cardiotonic drug. It contains a theophylline and an ethylenediamine.
SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)N
The molecule is a tetrapeptide composed of L-alanine, L-valine, and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine and a L-proline.
SMILES: CCC(C)C(=O)C(=O)O
The molecule is a 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD). It has a role as a human metabolite. It derives from a valeric acid. It is a conjugate acid of a 3-methyl-2-oxovalerate.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C[C@@H]([C@]34C)O
The molecule is a C19-steroid that is testosterone carrying an additional hydroxy substituent at the 1alpha-position It is a 17beta-hydroxy steroid, a 3-oxo steroid, a C19-steroid, a 1-hydroxy steroid and an androstanoid. It derives from a testosterone.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O)O
The molecule is a branched amino trisaccharide comprising N-acetyl-D-galactose having a beta-D-galactosyl residue at the 3-position and a N-acetyl-beta-D-glucosaminyl residue at the 6-position. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
SMILES: CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C
The molecule is an oxo monocarboxylic acid anion that is the conjugate base of all-trans-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
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)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O
The molecule is an amino disaccharide consisting of D-galactose having an alpha-N-acetylneuraminyl residue attached at the 3-position It has a role as an epitope.
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO
The molecule is an amino cyclitol consisting of 1D-chiro-inositol lacking the 6-hydroxy group and having those at positions 1 and 5 replaced by amino and hydroxymethyl groups respectively. It derives from a 1D-chiro-inositol.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC(=O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 10-hydroxydecanoic 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 10-hydroxycapric acid. It is a conjugate acid of an oscr#16(1-).
SMILES: C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(C3=O)(CC4=CC=C(C=C4)O)OO)C5=CC=C(C=C5)O
The molecule is a member of the class of oxidized luciferins that is obtained via formal hydroperoxidation at position 2 of Oplophorus luciferin. It has a role as a member of oxidized luciferins and a marine metabolite. It is an imidazopyrazine, a polyphenol and a peroxol. It derives from an Oplophorus luciferin.
SMILES: C[C@H](CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid. It is a conjugate base of a 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid.
SMILES: CC1CCC2CC1C2(C)C
The molecule is a monoterpene that is bicyclo[3.1.1]heptane substituted by methyl groups at positions 2, 6 and 6. It has a role as a plant metabolite. It is a terpenoid fundamental parent, a monoterpene and a carbobicyclic compound.
SMILES: COCCOCCOC1OCCO1
The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 2-(2-methoxyethoxy)ethoxy group. It is a dioxolane, an ortho ester and a diether. It derives from a hydride of a 1,3-dioxolane.
SMILES: C1=CC(=CC=C1CBr)[N+](=O)[O-]
The molecule is a C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position. It has a role as an allergen and a sensitiser. It is a C-nitro compound and a member of benzyl bromides.
SMILES: COCC(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of methoxyacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a methoxyacetic acid.
SMILES: C=CC[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)CC=C)/[C@@H](C3)/C(=C\\CO)/C1)CC2
The molecule is an indole alkaloid of the curare family. A neuroblocker, it is often used in chloride form as an anesthesia adjuvant. It has a role as a muscle relaxant.
SMILES: CC1(CC(C(=O)O1)COS(=O)(=O)C2=CC=CC=C2)C
The molecule is a butan-4-olide having a (phenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a benzenesulfonate ester.
SMILES: CC(C(=O)CCCCCC(=O)[O-])[NH3+]
The molecule is zwitterionic form of 8-amino-7-oxononanoic acid having an anionic carboxy group and a protonated nitrogen. It is a tautomer of an 8-amino-7-oxononanoic acid.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])[O-])O)N
The molecule is the organophosphate oxoanion which results from the removal of two protons from the phosphate group of 3'-AMP; major species at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a 3'-AMP.
SMILES: CC[NH3+].CS(=O)(=O)[O-]
The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of methanesulfonic acid and ethylamine. It contains an ethylaminium.
SMILES: CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)N/C=N/OC
The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid with the amino group of N-methoxymethanimidamide. It is a member of benzamides, an isoxazoline, a dichlorobenzene, a member of formamidines, an organofluorine compound and an ether.
SMILES: C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
The molecule is the ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as a parasympatholytic, an antispasmodic drug and an anti-arrhythmia drug. It is a quaternary ammonium ion, a carboxylic ester and an organic cation. It derives from a benzilic acid and a 3-quinuclidinol.
SMILES: C1=CC(=CN=C1)/C=C/C(=O)C2=CC=NC=C2
The molecule is a member of the class of pyridines that is pyridine substituted by a 3-oxo-3-(pyridin-4-yl)prop-1-en-1-yl group at position 3. An inhibitor of PFKFB3 kinase, an enzyme with a key role in glycolysis. It has a role as an antineoplastic agent, an angiogenesis inhibitor, an autophagy inducer, an apoptosis inducer and an EC 2.7.1.105 (6-phosphofructo-2-kinase) inhibitor. It is a member of pyridines and an enone.