jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC1=CC(=C(C=C1N=NC2=CC(=C(C=C2)OC)S(=O)(=O)[O-])OC)N.[Na+]
The molecule is an organic sodium salt that is the monosodium salt of 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonic acid. Occasionally used for the selective staining of amyloid. It has a role as a histological dye and a fluorochrome. It contains a 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate.
SMILES: C1=CC(=C(C=C1[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
The molecule is a taxifolin that has (2R,3S)-configuration. It has a role as a metabolite. It is an enantiomer of a (+)-epitaxifolin.
SMILES: C1CC(=O)OC1C(=O)O
The molecule is a gamma-lactone resulting from the formal intramolecular condensation of the alcoholic hydroxy group of 2-hydroxyglutaric acid with the carboxy group at position 5. It is a gamma-lactone and a monocarboxylic acid.
SMILES: C1CSC(=O)[C@H]1N
The molecule is a thiolactone arising from formal condensation of the mercapto (sulfanyl) and carboxylic acid groups of L-homocysteine. It has a role as a human metabolite. It is a thiolactone and a member of tetrahydrothiophenes. It derives from a L-homocysteine.
SMILES: COCCNC(=O)C1=CC=C(C=C1)NC2=NC=C3C=C(C=CC3=N2)C4=CC=NC=C4
The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a {4-[(2-methoxyethyl)carbamoyl]phenyl}nitrilo group and a pyridin-4-yl group at positions 2 and 6, respectively. It is a B-Raf and MKNK2 kinase inhibitor. It has a role as a B-Raf inhibitor, an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of quinazolines, a member of pyridines, a secondary amino compound, a member of benzamides and an ether.
SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl
The molecule is a monocarboxylic acid, a member of cyclopropanes and an organochlorine compound. It has a role as an antilipemic drug.
SMILES: CCOC(=O)C1=C(NC(=C(C1C2=C(C(=C(C(=C2F)F)F)F)F)C(=O)OCC)C)C
The molecule is a dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying. It has a role as a calcium channel blocker. It is a dihydropyridine, a diester, a member of pentafluorobenzenes, an ethyl ester and a member of dicarboxylic acids and O-substituted derivatives.
SMILES: C1=CC(=CC2=[N+](C3=C(C=CC(=C3)N)C=C21)CCCC(=O)O)N
The molecule is the cationic form of 3,6-diamino-10-(3-carboxypropyl)acridine. It has a role as a fluorochrome. It is a member of aminoacridines, a monocarboxylic acid and an acridinium ion.
SMILES: CC1=CC=C(C=C1)N2C(=O)/C(=C\\C=C\\C3=CC=C(C=C3)N(C)C)/C(=O)NC2=O
The molecule is a member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a p-tolyl group while the carbon at position 5 is substituted by a (2E)-3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has a role as an osteogenesis regulator. It is a member of barbiturates and a substituted aniline.
SMILES: CCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 13-hydroxyoctadecanoic acid. It is a conjugate acid of a 13-[(9Z)-hexadecenoyloxy]octadecanoate.
SMILES: CC[C@H](C)[C@H]1C(=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(=C/C)/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)O)C(C)C)CCSC)CC2=CC=C(C=C2)O)CCCN=C(N)N)C(C)C)CC3=CC=CC=C3)C(C)C)C(C)C)C(C)C)[C@@H](C)O
The molecule is a homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has a role as an antifungal agent and a bacterial metabolite.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC3=C(C=C(C=C3O)C4=C(C(=O)C5=C(C=C(C=C5O4)O)[O-])O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O
The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of montbretin A. The major species at pH 7.3. It is a conjugate base of a montbretin A.
SMILES: C1COCCN1P(=O)(N2CCOCC2)OCCCCCCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
The molecule is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.
SMILES: C1=CC(=C(C(=C1)O)CC(=O)O)O
The molecule is a dihydroxyphenylacetic acid having the two hydroxy substituents located at the 2- and 6-positions. It derives from an acetic acid. It is a conjugate acid of a (2,6-dihydroxyphenyl)acetate.
SMILES: CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)CC[C@@H](C(=O)[O-])[NH3+]
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate.
SMILES: COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\\C5=CC(=C(C=C5)O)O)O)O)O)O)O
The molecule is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(Z-caffeoyl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, an aromatic ether, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a malvidin and a cis-caffeic acid.
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O
The molecule is a quinic acid that is the 3-O-feruloyl derivative of D-quinic acid. It has a role as a plant metabolite. It is a quinic acid and an enoate ester. It derives from a (-)-quinic acid and a ferulic acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.
SMILES: C1=CC(=O)C(=O)C=C1/C=C/C(=O)O
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a member of 1,2-benzoquinones. It derives from an acrylic acid.
SMILES: CC/C=C\\C[C@@H]1[C@@H](CCC1=O)CCCCCC(=O)[O-]
The molecule is an oxo monocarboxylic acid anion that is the conjugate base of (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid.
SMILES: C1CCNC1
The molecule is a cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family. It is a saturated organic heteromonocyclic parent, a member of pyrrolidines and an azacycloalkane. It is a conjugate base of a pyrrolidinium ion.
SMILES: C([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)O)O)OP(=O)([O-])[O-]
The molecule is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of sedoheptulose 1,7-bisphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sedoheptulose 1,7-bisphosphate.
SMILES: C=C[C@H]1CN2CC[C@H]1CC2C(C3=CC=NC4=CC=CC=C34)O
The molecule is cinchonan or (8S)-cinchonan in which one of the hydrogens at position 9 is substituted by hydroxy. It derives from a hydride of an (8xi)-cinchonan.
SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C
The molecule is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as an apoptosis inducer, an antineoplastic agent, a plant metabolite and an angiogenesis modulating agent. It is a ginsenoside, a tetracyclic triterpenoid and a glycoside. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.
SMILES: C[C@@H](C(=O)N[C@@H](C)C(=O)O)N
The molecule is a dipeptide consisting of two L-alanine units joined by a peptide linkage. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-alanine.
SMILES: CC(C)CCCC(C)CCCC(C)CCC(=O)O
The molecule is a methyl-branched fatty acid consisting of tridecanoic acid having methyl substituents at positions 4, 8 and 12. It is a long-chain fatty acid and a methyl-branched fatty acid.
SMILES: [Cl-].[Rb+]
The molecule is an inorganic chloride composed of rubidium and chloride ions in a 1:1 ratio. It has a role as an antidepressant and a biomarker. It is a rubidium molecular entity and an inorganic chloride.
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)CC(=O)CCCCC(=O)[O-])O
The molecule is an acyl-CoA oxoanion that is the pentaanion of 3-oxooctanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxooctanedioyl-CoA.
SMILES: C[C@H]1CC[C@@H]2[C@H]([C@@H]3[C@@H]4[C@H]2[C@H]1C=C[C@@]4(C(=O)O3)O)C
The molecule is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a tertiary alcohol, an organic heterotetracyclic compound and a sesquiterpene lactone.
SMILES: C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O
The molecule is the organophosphate oxoanion that is the tetraanion of 7,8-dihydromonapterin 3-triphosphate; the major species at pH 7.3. It is a conjugate base of a 7,8-dihydromonapterin 3-triphosphate.
SMILES: CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
The molecule is the conjugate base of dolichyl N-acetyl-alpha-D-glucosaminyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a dolichyl N-acetyl-alpha-D-glucosaminyl phosphate.
SMILES: C[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 the (R)-enantiomer of 3-hydroxybutanoyl-CoA. It has a role as a mouse metabolite. It derives from a (R)-3-hydroxybutyric acid. It is a conjugate acid of a (R)-3-hydroxybutanoyl-CoA(4-).
SMILES: C([C@H]([C@@H](C(=O)O)O)O)C(=O)C(=O)O
The molecule is a hexaric acid derivative that is adipic acid substituted at position 2 by an oxo group and at positions 4 and 5 by hydroxy groups (the D-threo-stereoisomer). It is a conjugate acid of a 3-deoxy-D-threo-hex-2-ulosarate(2-).
SMILES: CC1C(=C(C(=O)N1C)C(=O)CCCCCCCCCCCC(C)C)O
The molecule is a pyrrolidinone that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-13-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol, a lactam and a member of pyrrolidin-2-ones.
SMILES: C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC
The molecule is an indolocarbazole alkaloid and an organic heterooctacyclic compound. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is a conjugate base of a staurosporinium.
SMILES: C1=CC(=CC=C1N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-])N)O)S(=O)(=O)CCOS(=O)(=O)[O-]
The molecule is the organosulfonate oxoanion that is the tetraanionic form of the azo dye remazole black-GR. It has a role as a dye. It is an organosulfonate oxoanion, a sulfone and a bis(azo) compound.
SMILES: C([C@H]([C@@H](C(=O)[O-])[NH3+])O)OP(=O)([O-])[O-]
The molecule is conjugate base of 4-(phosphonooxy)-L-threonine. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-(phosphonooxy)-L-threonine.
SMILES: CCCCCCCCCCCCCCCCCCCC(=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[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)[C@@H](/C=C/CCCCCCCCCCCCC)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 icosanoyl. A constituent of natural ganglioside GM2.
SMILES: C(CC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N)CCO
The molecule is a primary alcohol, a secondary alcohol, an amino dicarboxylic acid, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4. It is a conjugate acid of a 20-hydroxy-leukotriene E4(1-).
SMILES: C1=CC(=CC(=C1)O)/C=C/C(=O)O
The molecule is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-3 of the phenyl ring. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate acid of a 3-coumarate.
SMILES: C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)[O-].[K+]
The molecule is the potassium salt of benazolin. It is used as a post-emergence herbicide for the control of annual weeds in crops. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a benazolin(1-).
SMILES: C1=CC(=CC(=C1)[O-])/C=C/C(=O)O
The molecule is a 3-coumarate that is the conjugate base of trans-3-coumaric acid. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a trans-3-coumaric acid.
SMILES: CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C
The molecule is 7H-Furo[3,2-g]chromen-7-one in which positions 2, 5, and 9 are substituted by methyl groups. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered orally in conjunction with UV-A for phototherapy treatment of vitiligo. After photoactivation it creates interstrand cross-links in DNA, inhibiting DNA synthesis and cell division, and can lead to cell injury; recovery from the cell injury may be followed by increased melanisation of the epidermis. It has a role as a photosensitizing agent and a dermatologic drug.
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])O)O)O
The molecule is a flavonoid oxoanion that is the conjugate base of scutellarein, obtained by selective deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a scutellarein.
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)O)O)O)CO)O)O
The molecule is an aminodisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-mannopyranosyl group. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-mannose.
SMILES: CCC(C1=CC=C(C=C1)OC(F)F)NC2=NC=NC(=C2Cl)C
The molecule is a member of the class of aminopyrimidines that is 5-chloro-6-methylpyrimidin-4-amine in which one of the amino hydrogens is replaced by a 1-[4-(difluoromethoxy)phenyl]propyl group. It is an aminopyrimidine, an organochlorine compound, an organofluorine compound, an aromatic ether and a secondary amino compound.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCC[C@H](CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O
The molecule is an O-acylcarnitine in which the O-acyl group is specified as (3R,11Z,14Z)-3-hydroxyicosadienoyl. It has a role as a mouse metabolite.
SMILES: CC/C=C\\C[C@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)[O-]
The molecule is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(+)-7-isojasmonyl]-L-isoleucine; major species at pH 7.3. It is a N-jasmonyl-L-alpha-amino acid anion and a N-[(3R)-jasmonyl]-L-isoleucinate. It is a conjugate base of a N-[(+)-7-isojasmonyl]-L-isoleucine.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCC[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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA(4-).
SMILES: C[C@H](CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
The molecule is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-mannosyl residue. It has a role as a marine metabolite. It is an alpha-D-mannoside, a ketone and a monosaccharide derivative.
SMILES: C(C(=CC(=O)[O-])C(=O)[O-])C(=O)[O-]
The molecule is a tricarboxylic acid trianion that is the conjugate base of aconitic acid. It is a conjugate base of an aconitic acid.
SMILES: C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)OC6=C(C=C(C7=C6OC8=C(C=C(C=C8O7)O)O)O)O)O)O)O)O)O
The molecule is a phlorotannin isolated from a brown alga Ecklonia cava which exhibits antioxidant, hepatoprotective and anticoagulant activities. It has a role as a metabolite, a radical scavenger, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, a hepatoprotective agent and an anticoagulant. It is a phlorotannin, an aromatic ether and an oxacycle. It derives from a phloroglucinol.
SMILES: CCCCC/C=C\\[C@@H](/C=C\\CCCCCCCC(=O)[O-])OO
The molecule is conjugate base of (11S)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function. It is a hydroperoxy polyunsaturated fatty acid anion and an octadecanoid anion. It is a conjugate base of an (11S)-11-hydroperoxylinoleic acid. It is an enantiomer of an (11R)-11-hydroperoxylinoleate.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=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 octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of linoleic acid. It has a role as a mouse metabolite. It is a linoleoyl bioconjugate and an octadecadienoyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a linoleoyl-CoA(4-).
SMILES: C1CC(=O)[C@@H]2C=C1C[C@H]3C[NH2+][C@@H](CC4=C[C@H]2C(=O)CC4)CN3
The molecule is a secondary ammonium ion resulting from the protonation of one of the amino groups of (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione. This is compound 7 of pmid:27690412. It derives from a herquline A(1+). It is a conjugate acid of a (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione.
SMILES: CC[C@@H]([C@H](C)CCCC[C@H](C[C@H](CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)OC)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC)O)OC)O)OC)OC)O)O)OC
The molecule is a lipooligosaccharide consisting of a phenolic phthiocerol core linked to the trisaccharide 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose. It has a role as an epitope. It derives from a phenolic phthiocerol.
SMILES: C1=CC=NC(=C1)CN(CCN(CC2=CC=CC=N2)CC3=CC=CC=N3)CC4=CC=CC=N4
The molecule is an N-substituted diamine that is ethylenediamine in which the four amino hydrogens are replaced by 2-pyridylmethyl groups. It has a role as a chelator and an apoptosis inducer. It is a member of pyridines, a tertiary amino compound and a N-substituted diamine. It derives from an ethylenediamine.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
The molecule is a phosphatidylcholine 38:0 in which the acyl groups at positions 1 and 2 are specified as eicosanoyl and octadecanoyl respectively. It derives from an icosanoic acid and an octadecanoic acid.
SMILES: C1[C@@H](OC2=C(C1=O)C(=CC3=C2[C@@H]4C[C@](O3)(OC5=CC(=CC(=C45)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC=C(C=C8)O
The molecule is a biflavonoid isolated from the rhizome of Sarcophyte piriei and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a beta-D-glucoside, a biflavonoid, a monosaccharide derivative and a hydroxyflavonoid.
SMILES: C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@H](/C(=C\\C[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\\C)/C)O)O
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a cinnamate ester and a tertiary alpha-hydroxy ketone.
SMILES: C1=CC=C(C(=C1)C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
The molecule is a benzoate ester resulting from the formal condensation of the carboxy group of salicylic acid with the anomeric hydroxy group of D-glucose. It has a role as a plant metabolite. It is an O-acyl carbohydrate, a D-glucoside, a benzoate ester and a member of phenols. It derives from a salicylic acid.
SMILES: CSCCCCCCCC(C(=O)O)N(O)O
The molecule is an N,N-dihydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position. It derives from a pentahomomethionine. It is a conjugate acid of a N,N-dihydroxypentahomomethioninate.
SMILES: [CH3-].[Co+3]
The molecule is a cobalt coordination entity that is methane in which one of the hydrogens is replaced by cobalt(2+) It is a cobalt coordination entity and an organic cation.
SMILES: C(CC(=O)C(=O)O)C=O
The molecule is a dioxo monocarboxylic acid and an aldehyde. It derives from a valeric acid. It is a conjugate acid of a 2,5-dioxopentanoate.
SMILES: C1C(=C(C(=O)O1)C2=CC(=CC(=C2)O)O)CC3=CC=C(C=C3)O
The molecule is a butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 4-hydroxybenzyl group at position 4. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.
SMILES: C1CNC[C@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3.Br
The molecule is a hydrobromide obtained by combining (S)-SKF 38393 with one molar equivalent of hydrogen bromide. It contains a (S)-SKF 38393(1+). It is an enantiomer of a (R)-SKF 38393 hydrobromide.
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CCC(=O)O)I
The molecule is a monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)propanoic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxyphenyl group. An ionotropic analogue of L-thyroxine. It is an organoiodine compound, an aromatic ether, a member of phenols and a monocarboxylic acid.
SMILES: C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H](C3=CC=C(C=C3)OCC[C@@H](C(=O)O)N)N
The molecule is a monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has a role as a bacterial metabolite. It is a monobactam, a member of phenols, a dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It derives from a L-homoserine. It is a tautomer of an isonocardicin C dizwitterion.