jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N
The molecule is a dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carbamoyl substituent at the azepine nitrogen, used as an anticonvulsant. It has a role as an anticonvulsant, an EC 3.5.1.98 (histone deacetylase) inhibitor, a mitogen, a glutamate transporter activator, an antimanic drug, an analgesic, a non-narcotic analgesic, an environmental contaminant, a xenobiotic, a drug allergen and a sodium channel blocker. It is a dibenzoazepine and a member of ureas.
SMILES: C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)O2)C(C)(C)OC
The molecule is a triterpene glycoside that consists of 25-O-methoxycimigenol attached to a alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. Isolated from the rhizomes of Cimicifuga racemosa, it exhibits cytotoxic activities. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a bridged compound, a cyclic ether, an alpha-L-arabinopyranoside, a monosaccharide derivative and a secondary alcohol. It derives from a cimigenol. It derives from a hydride of a cycloartane.
SMILES: CC(=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)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O
The molecule is alpha-Neu5Ac-(2->8)-Neu5Ac in which the configuration at the anomeric carbon atom of the residue at the reducing end is beta. It has a role as an epitope.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCCCC)O
The molecule is a C20 dihydroceramide in which the ceramide N-acyl group is specified as hexacosanoyl. It is a C20 dihydroceramide and a N-(very-long-chain fatty acyl)-sphingoid base.
SMILES: C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C
The molecule is a member of the class of dafachronic acids that is (5alpha)-3-oxocholest-7-ene in which the methyl group at position 26 has been oxidised to the correponding carboxylic acid. Found in Caenorhabditis elegans. It has a role as an animal metabolite. It is a member of dafachronic acids and a 3-oxo Delta(7)-steroid.
SMILES: O.O.O.O.O.Cl[Cu]Cl
The molecule is a hydrate that is the pentahydrate form of copper(II) chloride. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is a halide mineral and a hydrate. It contains a copper(II) chloride.
SMILES: COC1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)[O-])[NH3+]
The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of 5-methoxy-L-tryptophan; major species at pH 7.3. It is a tautomer of a 5-methoxytryptophan.
SMILES: CC(C#N)[NH3+]
The molecule is a primary ammonium ion resulting from the protonation of the amino group of alpha-aminopropionitrile. It is a conjugate acid of an alpha-aminopropionitrile.
SMILES: C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N\\O)/C3=CC=C(C=C3)OCC[C@@H](C(=O)[O-])[NH3+]
The molecule is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of isonocardicin A. It is a conjugate acid of an isonocardicin A(1-). It is a tautomer of an isonocardicin A.
SMILES: CCCCCCC(C/C=C/CCCCCCCC(=O)O)O
The molecule is a hydroxy fatty acid that is (9E)-octadec-9-enoic (elaidic) acid carrying a hydroxy substituent at position 12. It is a hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an elaidic acid. It is a conjugate acid of a (9E)-12-hydroxyoctadec-9-enoate.
SMILES: C/C=C\\1/CN2[C@H]3C[C@H]1[C@@]([C@@H]2CC4=C3NC5=CC=CC=C45)(C=O)C(=O)OC
The molecule is an alkaloid ester, a methyl ester, an aldehyde and an organic heterotetracyclic compound. It derives from a sarpagine.
SMILES: CN1/C(=C/C=C/C2=CC=[N+](C3=CC=CC=C23)CCCC(=[N+](C)C)CCCC(=[N+](C)C)CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/C=C/6\\SC7=CC=CC=C7N6C)/SC8=CC=CC=C18.[I-].[I-].[I-].[I-]
The molecule is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a ToTo-3(4+).
SMILES: COC1=[N+](N=CC(=C1)N)C2=CC=CC=C2
The molecule is a pyridazinium ion that is pyridazin-1-ium which is substituted by a phenyl, amino and methoxy groups at positions 1, 4 and 6, respectively. It has a role as an antihypotensive agent, an EC 1.4.3.4 (monoamine oxidase) inhibitor, a sympathomimetic agent and an adrenergic uptake inhibitor. It is an aromatic ether, a primary arylamine and a pyridazinium ion.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCC(=O)O
The molecule is an EpDPE obtained by formal epoxidation across the 10,11-double bond of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a human xenobiotic metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoate.
SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H](CC(=O)N)C(=O)NC([C@@H](CC(=O)N)O)C(=O)NC(CC(C)C)C=O)O
The molecule is a dicarboxylic acid diamide isolated from the fungus Metulocladosporiella and has been shown to exhibit antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is an aldehyde, a diol, a secondary alcohol and a dicarboxylic acid diamide.
SMILES: CC(=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)C
The molecule is an acyl-CoA(4-) that is the tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 3-methylbut-2-enoyl-CoA.
SMILES: C([C@H]([C@H]([C@H](C(=O)O)O)O)O)O
The molecule is the D-enantiomer ribonic acid. It has a role as a Daphnia magna metabolite. It is a conjugate acid of a D-ribonate. It is an enantiomer of a L-ribonic acid.
SMILES: CC(C)OC(=O)CCC/C=C\\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)O)O
The molecule is the isopropyl ester of prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of travoprost are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. It is a pro-drug; the isopropyl ester group is hydrolysed by esterases in the cornea to the biologically active free acid, fluprostenol. It has a role as an antiglaucoma drug, an antihypertensive agent, a prodrug, an ophthalmology drug and a prostaglandin receptor agonist. It is a prostaglandins Falpha, a member of (trifluoromethyl)benzenes and an isopropyl ester. It derives from a fluprostenol.
SMILES: C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[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)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of CDP-2,3-bis-(O-phytanyl)-sn-glycerol. It is a conjugate base of a CDP-2,3-bis-(O-phytanyl)-sn-glycerol.
SMILES: COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
The molecule is a monomethoxyflavone that is galangin in which the hydroxy group at position 3 has been replaced by a methoxy group. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a galangin.
SMILES: CCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O
The molecule is a prostaglandin E obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin E1. It has a role as a human xenobiotic metabolite. It derives from a prostaglandin E1. It is a conjugate acid of a 13,14-dihydro-15-oxoprostaglandin E1(1-).
SMILES: CC(C)[C@@H]1[C@H](O1)C(C)C
The molecule is an epoxide that is oxirane substituted by propan-2-yl groups at positions 2 and 3 respectively (the 2R,3R-stereoisomer). It has a role as a metabolite.
SMILES: [Cl-].[Cl-].[Cl-].[Yb+3]
The molecule is the trichloride salt of ytterbium(III). It has a role as a NMR shift reagent. It contains a ytterbium(3+).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C(=O)O
The molecule is a polyunsaturated fatty acid that is icosanoic acid having unsaturation at positions 2, 5, 8, 11, 14 and 17. It has been found in Daphnia galeata. It has a role as a Daphnia galeata metabolite. It is a polyunsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
SMILES: C1C[C@H]2C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N
The molecule is a synthetic homodetic cyclic peptide comprising N(alpha)-(3-sulfanylpropanoyl)homoarginyl, glycyl, aspartyl, tryptophyl, prolyl and cysteinamide residues connected in sequence and cyclised via a disulfide bond. Derived from a protein found in the venom of the southeastern pygmy rattlesnake, Sistrurus miliarus barbouri, eptifibatide is an anti-coagulant that inhibits platelet aggregation by selectively blocking the platelet glycoprotein IIb/IIIa receptor, so preventing the binding of fibrinogen, von Willebrand factor, and other adhesive ligands. It is used in the management of unstable angina and in patients undergoing coronary angioplasty and stenting procedures. It has a role as a platelet aggregation inhibitor and an anticoagulant. It is an organic disulfide, a macrocycle and a homodetic cyclic peptide.
SMILES: CCOC(=O)/C=C\\CCCCCCCC(C)C
The molecule is an enoate ester resulting from the formal condensation of the carboxy group of 11-methyldodec-2-enoic acid with the hydroxy group of ethanol. It is a fatty acid ethyl ester and an enoate ester.
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\\CCCCCCCC)O
The molecule is a dihydroceramide in which the ceramide N-acyl group is specified as (9Z)-octadecenoyl (oleoyl). It has a role as a mouse metabolite. It derives from an oleic acid.
SMILES: C1=CC(=CC=C1CO[C@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]
The molecule is an organic nitrate salt prepared from equimolar amounts of (S)-econazole and nitric acid. It contains a (S)-econazole. It is an enantiomer of a (R)-econazole nitrate.
SMILES: C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)[O-].[Na+]
The molecule is an organic sodium salt that is the monosodium salt of dolutegravir. Used for treatment of HIV-1. It has a role as a HIV-1 integrase inhibitor. It contains a dolutegravir(1-).
SMILES: CCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O
The molecule is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as palmitoyl (hexadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-palmitoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine.
SMILES: CCCCCCCCCCCCCC[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
The molecule is a 2-hydroxyhexadecanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxyhexadecanoic acid. It derives from a (R)-2-hydroxyhexadecanoic acid. It is a conjugate acid of a (R)-2-hydroxyhexadecanoyl-CoA(4-).
SMILES: CC[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)(C)O)C)C(C)C)CC(C)C)C
The molecule is a cyclosporin A derivative that is cyclosporin A in which the N-methylleucine residues at positions 6 and 9 have both undergone oxidation by hydroxylation at the carbon bearing the two methyl groups, and in which while the N-methylleucine residue at position 4 has undergone N-demethylation. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M16.
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](O[C@@H]([C@H]3O)CO)O)NC(=O)C)C)O)O)O)O
The molecule is an aminotrisaccharide consisting of two rhamnose residues and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
SMILES: CN1[C@@H](CS[C@H]1[C@H]2CSC(=N2)C3=CC=CC=C3O)C(=O)O
The molecule is a pyochelin that has S-stereochemistry at the thioaminal centre; the diastereoisomer with R-stereochemistry at this centre is pyochelin I. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin I (minor) via condensation of salicylic acid and two molecules of cysteine. The enantiomeric compounds, enant-pyochelin I and II, are produced by Pseudomonas fluorescens.
SMILES: COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OS(=O)(=O)O)OC)/C=C/C(=O)O
The molecule is a guaiacyl lignin that is glycosmisic acid in which the phenolic hydrogen is replaced by a sulfo group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, a guaiacyl lignin, a monomethoxybenzene, a primary alcohol and an aryl sulfate. It derives from a glycosmisic acid.
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C
The molecule is a 3beta-sterol formed formally by loss of a methyl group from the 14-position of lanosterol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a lanosterol.
SMILES: C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)O
The molecule is a dicarboxylic acid monoamide which results from addition of one equivalent of 1-naphthylamine to phthalic anhydride. It has a role as a herbicide. It is a dicarboxylic acid monoamide, a carboxylic acid and a N-(1-naphthyl)carboxamide. It is a conjugate acid of a naptalamate.
SMILES: CC[C@@H]1C2=N[C@@H](CS2)C(=O)N([C@@H](C(=O)N[C@@H](C(=O)N[C@@H]([C@H](C(=O)O[C@H](C(=O)N([C@H](C(=O)N3CCC[C@H]3C(=O)N([C@@H](C4=N[C@@H](CS4)C(=O)N1)CC5=CC=CC=C5)C)C(C)C)C)CC6=CC=CC=C6)C)C)[C@@H](C)O)CC(C)C)C
The molecule is a 31-membered macrocyclic cyclodepsipeptide isolated from the cyanobacterium Lyngbya confervoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle.
SMILES: C1=CC2=C(C=C1O)C(=CN2)C[C@@H](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 5-hydroxy-L-tryptophan; major species at pH 7.3. It is a tautomer of a 5-hydroxy-L-tryptophan.
SMILES: COC(=O)[C@H](CS)N
The molecule is an L-cysteinyl ester resulting from the formal condensation of the carboxylic acid group of L-cysteine with methanol. It is used (as the hydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough. It has a role as a mucolytic. It is a L-cysteinyl ester, a primary amino compound and a thiol. It derives from a L-cysteine and a methanol.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC/C=C/C(=O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-14-hydroxytetradec-2-enoic 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 an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-14-hydroxytetradec-2-enoic acid. It is a conjugate acid of an oscr#23(1-).
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)C4CCCCC4O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxycyclohexane-1-carboxylic acid. It derives from a cyclohexane-1-carbonyl-CoA and a 2-hydroxycyclohexanecarboxylic acid.
SMILES: C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
The molecule is an acetate ester resulting from the formal condensation of the 17alpha-hydroxy group of medroxyprogesterone with the carboxy group of acetic acid. A widely used progestin in menopausal hormone therapy and in progestogen-only birth control. It has a role as a progestin, an androgen, a female contraceptive drug, a synthetic oral contraceptive, an adjuvant, an inhibitor, an antioxidant and an antineoplastic agent. It is a steroid ester, an acetate ester, a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a corticosteroid. It derives from a medroxyprogesterone.
SMILES: CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C)C
The molecule is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a member of oxolanes, a tetracyclic triterpenoid, an acetate ester and a tertiary alcohol. It derives from a hydride of a dammarane.
SMILES: CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)O
The molecule is a N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is (13Z)-docosenoyl. It is a ceramide phosphoethanolamine (36:2) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from an erucic acid.
SMILES: CC(=O)CCC(CO)C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3O)O)O
The molecule is an organic anion that is the conjugate base of versicolorone, obtained by selective deprotonation of the 2-hydroxy group. It is a conjugate base of a versicolorone tricyclic form.
SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO
The molecule is a dihydroxyanthraquinone that is chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe. It has a role as an antineoplastic agent and a plant metabolite. It is a dihydroxyanthraquinone and an aromatic primary alcohol. It derives from a chrysazin.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N
The molecule is a dipeptide formed from L-leucine and L-serine residues. It has a role as a metabolite. It derives from a L-leucine and a L-serine.
SMILES: C[C@H](CC(C(=O)C(C)(C)O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C
The molecule is a hydroxycalciol, an oxocalciol, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a human metabolite.
SMILES: CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
The molecule is an organic thiophosphate that is O,O-diethyl hydrogen phosphorodithioate in which the hydrogen attached to a sulfur is replaced by a 2-[(ethoxycarbonyl)(methyl)amino]-2-oxoethyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a carbamate ester.
SMILES: C1CC2=NC1=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=C2)N5
The molecule is a tetrapyrrole fundamental parent that is obtained by formal hydrogenation across the 2,3-double bond of porphyrin. It is a tetrapyrrole fundamental parent and a member of chlorins.
SMILES: CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)OC)C=C
The molecule is a dicarboxylic acid monoester that is the monomethyl ester of protoporphyrin. It is a dicarboxylic acid monoester and a member of protoporphyrins. It derives from a protoporphyrin.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)O
The molecule is a 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta and 14alpha positions. It is a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It derives from a hydride of a 5beta-cholestane.
SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC.O.Br
The molecule is the hydrobromide and monohydrate of the antitussive drug dextromethorphan. It is a hydrate and a hydrobromide. It contains a dextromethorphan.
SMILES: O=[Ca]
The molecule is a member of the class of calcium oxides of calcium and oxygen in a 1:1 ratio. It has a role as a fertilizer.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)CO)CO)O)O
The molecule is an amino trisacharide that is beta-D-galacopyranose in which the hydroxy groups at positions 3 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->4)-beta-D-Galp and a beta-D-GlcpNAc-(1->3)-beta-D-Galp.
SMILES: C1=CC(=C(C=C1Cl)C(=O)O)Cl
The molecule is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 5 are substituted by chloro groups. It is a chlorobenzoic acid and a dichlorobenzene.
SMILES: C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)I.[Cl-]
The molecule is an organic chloride salt having iodonitrotetrazolium as the counterion. It has a role as a histological dye. It contains an iodonitrotetrazolium.
SMILES: C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
The molecule is an organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. It has a role as an antioxidant, a food additive, a plant metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor, an EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor, an EC 2.4.1.1 (glycogen phosphorylase) inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, an EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor, an EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor, an EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor, a skin lightening agent, a fungal metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is an organic heterotetracyclic compound, a cyclic ketone, a lactone, a member of catechols and a polyphenol. It derives from a gallic acid.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
The molecule is a lysophosphatidylcholine 22:5 in which the acyl group at position 1 is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine (22:5/0:0) and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
SMILES: C1[C@@H]([C@H]2[C@@H](C3=NC4=C(N=CN=C4N3[C@@H]1O2)N)OP(=O)(O)O)O
The molecule is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of dAMP. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, a bridged compound, an aromatic amine, an organic heterotetracyclic compound, a phosphate monoester and a secondary alcohol. It derives from a 2'-deoxyadenosine 5'-monophosphate.
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO)O
The molecule is a 18-hydroxy steroid that is corticosterone substituted by a hydroxy group at position 18. It has a role as a human metabolite and a mouse metabolite. It is a 18-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo steroid and a primary alpha-hydroxy ketone. It derives from a corticosterone.
SMILES: C(CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)O)CCO
The molecule is an epoxy(hydroxy)icosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 5-6 and the hydroxy substituent located at position 20. It is an epoxy(hydroxy)icosatrienoic acid and an omega-hydroxy fatty acid. It derives from an arachidonic acid. It is a conjugate acid of a 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoate.