mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and D-mannopyranose residues joined in sequence by a (1->2) glycosidic bond. It is a glycosylmannose derivative, an amino disaccharide and a member of acetamides.
The molecule <smiles>C1C[N+]2(CCC1[C@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5</smiles> is a carboxylic ester obtained by formal condensation between the carboxy group of 2-hydroxy(di-2-thienyl)acetic acid and the hydroxy group of N-(3-phenoxypropyl)-3-quinuclidinol. Used as its bromide salt for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a bronchodilator agent and a muscarinic antagonist. It is a quaternary ammonium ion, a carboxylic ester, a member of thiophenes and an aromatic ether. It derives from a 3-quinuclidinol.
The molecule <smiles>C(CCCCCCCCCC)C[C@H](C([O-])=O)OO</smiles> is published in DOI:10.1074/jbc.274.35.24503. It is also related to or classified as (2R)-2-hydroperoxy fatty acid anion .
The molecule <smiles>C1[C@@H]2CNC[C@H]1C3=CC4=NC=CN=C4C=C23</smiles> is an organic heterotetracyclic compound that acts as a partial agonist for nicotinic cholinergic receptors and is used (in the form of its tartate salt) as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist and a serotonergic agonist. It is a secondary amino compound, an organic heterotetracyclic compound and a bridged compound. It is a conjugate base of a varenicline(1+).
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC2=C(C=C1C)OC3=C(C2=O)C(=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a xanthone glycoside that is 9H-xanthene substituted by a hydroxy group at position 3, methyl groups at positions 6 and 7, an oxo group at position 9 and a beta-D-glucopyranosyloxy group at position 1. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of phenols, a xanthone glycoside and a monosaccharide derivative.
The molecule <smiles>CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O</smiles> is oleandomycin. Its functional parent is oleandolide. It is also related to or classified as oleandomycins.
The molecule <smiles>C1=CC(=CC=C1C=O)O</smiles> is a hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. It has a role as a plant metabolite, a mouse metabolite and an EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor.
The molecule <smiles>C[C@@H]1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N</smiles> is a hydrazone, a pyridazinone and a nitrile. It has a role as a vasodilator agent, an EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor, a cardiotonic drug and an anti-arrhythmia drug.
The molecule <smiles>C(C(C(=O)[O-])N)O</smiles> is an alpha-amino-acid anion that is the conjugate base of serine. It has a role as a fundamental metabolite. It is a conjugate base of a serine.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O</smiles> is trianion of inosine 5'-triphosphate arising from deprotonation of three of the four free OH groups of the triphosphate. It has a role as a human metabolite. It is a conjugate base of an ITP.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O</smiles> is a steroid sulfate obtained by the formal condensation of sulfuric acid with the 3-hydroxy group of 17beta-estradiol. It has a role as a mammalian metabolite. It is a steroid sulfate and a 17beta-hydroxy steroid. It derives from a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 3-sulfate(1-).
The molecule <smiles>COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O</smiles> is the glycosyloxyflavone which is the 7-O-glucuronide of wogonin. It is a glycosyloxyflavone, a monomethoxyflavone, a monohydroxyflavone, a monosaccharide derivative and a beta-D-glucosiduronic acid. It derives from a wogonin. It is a conjugate acid of a wogonin 7-O-beta-D-glucuronate.
The molecule <smiles>CN1CCCCN2[C@@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is [(8R,9R,10S)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N[C@@H]3C#N)CO</smiles> is (2S,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-12429. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O</smiles> is an L-fucopyranose having alpha-configuration at the anomeric centre. It has a role as an epitope. It is an enantiomer of an alpha-D-fucose.
The molecule <smiles>C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@@]34[C@@]2(C3)CC[C@H]5[C@]4([C@@H](C[C@@H]6[C@@]5(CC[C@H](C6(C)C)OC(=O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)O)O)C</smiles> is a triterpenoid saponin that is 24,25-epoxy-13,30-cyclodammarane-3,7,23-triol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin, an epoxide and a secondary alcohol.
The molecule <smiles>[O-]\[N+](c1ccccc1)=N\c1ccccc1</smiles> is an azoxybenzene with a cis-configuration. It is also related to or classified as azoxybenzene .
The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)[O-]</smiles> is dianion of deamido-NAD(+) arising from deprotonation of phosphate and carboxylic acid functions. It is a conjugate base of a deamido-NAD zwitterion.
The molecule <smiles>CC(C)NCC(C1=CC(=C(C=C1)O)O)O</smiles> is a secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an isopropyl group. A sympathomimetic acting almost exclusively on beta-adrenergic receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders. It has a role as a sympathomimetic agent, a beta-adrenergic agonist, a bronchodilator agent and a cardiotonic drug. It is a member of catechols, a secondary amino compound and a secondary alcohol.
The molecule <smiles>C1CCC(CC1)C(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)C4=CC(=CC=C4)F)C5=CC=CC=C5)CO</smiles> is cyclohexyl-[(2S,3R)-6-[(3-fluorophenyl)-oxomethyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O</smiles> is A peptide ergot alkaloid that is dihydroergotamine in which a double bond replaces the single bond between positions 9 and 10. It has the role of mycotoxin. It has the role of non-narcotic analgesic. It has the role of alpha-adrenergic agonist. It has the role of serotonergic agonist. It has the role of oxytocic. It has the role of vasoconstrictor agent. It is also related to or classified as peptide ergot alkaloid.
The molecule <smiles>CCCCCCCc1cc(=O)c2ccccc2[nH]1</smiles> is A quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2. It has the role of metabolite. It has the role of antibacterial agent. It has the role of iron chelator. It has the role of signalling molecule. It is also related to or classified as quinolone.
The molecule <smiles>OC[C@H](O)CC(=O)C([O-])=O</smiles> is 2-dehydro-3-deoxy-L-arabinonate. Its functional parent is L-arabinonate. It is also related to or classified as ketoaldonate .
The molecule <smiles>CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of sulfacetamide. It has a role as an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antimicrobial agent and an antiinfective agent. It contains a sulfacetamide(1-).
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O</smiles> is an organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing a 3,4,5-trimethoxyphenyl substituent. It is found in the roots and rhizomes of Podophyllum species and is used for the topical treatment of genital warts. It has a role as an antineoplastic agent, a keratolytic drug, a tubulin modulator, a microtubule-destabilising agent, an antimitotic and a plant metabolite. It is a furonaphthodioxole, a lignan and an organic heterotetracyclic compound.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)O)O</smiles> is an RNA fragment comprised of four guanosine, eleven adenosine, two uridine and five cytidine residues connected by 3'->5' phosphodiester linkages in the sequence A-G-G-C-A-A-U-A-A-A-A-C-A-C-G-A-C-C-W-U-A-A-U-G.
The molecule <smiles>[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C</smiles> is A 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5.  It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as 23,24-dihydrocucurbitacin.
The molecule <smiles>C[C@H]1CC[C@@]2(CC(=O)NC(=N2)N)[C@H](C1)C</smiles> is an azaspiro compound resulting from the spiro-fusion of 2-imino-1,3-diazinan-4-one at position 6 with 1,3-dimethylcyclohexane. It is a marine metabolite isolated from Vietnamese pufferfish Tetraodon biocellatus and a potential intermediate in the biosynthetic pathway leading to the synthesis of tetrodotoxin. It has a role as an animal metabolite and a marine metabolite. It is an azaspiro compound and an organic heterobicyclic compound.
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O</smiles> is a proanthocyanidin consisting of (+)-catechin and (-)-epigallocatechin units joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-catechin and a (-)-epigallocatechin.
The molecule <smiles>[C@H]1([C@@H](C[C@H](O1)CN)O)CC[C@@H]2[C@H]3O[C@@H](C[C@@H](O2)C3)C[C@H]([C@H](O)/C=C\[C@H]4O[C@@H]([C@@H]([C@H]([C@@H]4O)O)O)C[C@H]([C@@H](O)[C@H](O)[C@H](CCC(/C=C\C[C@H]([C@@H](O)[C@@H](C/C=C/C=C\[C@@H](O)C[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C[C@H]([C@@H](C[C@@H]6[C@H]([C@@H](C[C@](O6)([C@@H]([C@H](O)CC[C@@H](\C=C\[C@@H]([C@H](C[C@@]7(O)[C@@H]([C@@H]([C@H]([C@@H](C[C@H](CCCCCCC[C@]89C[C@H](C[C@]([C@H](O8)C[C@H](CCCCC[C@@H](O)[C@@H]([C@@H]([C@H]([C@@H]([C@@]%10([C@H]([C@@H]([C@H]([C@H](O%10)C[C@@H]([C@@H](\C(=C\[C@@H](C[C@H]([C@@H](C(N\C=C\C(NCCCO)=O)=O)O)C)O)\C)O)O)O)O)O)[H])O)O)O)O)C)(O9)C)C)O)O7)O)O)O)O)C)O)O)[H])O)O)O)O)O)O)O)O)O)=C)O)C)O</smiles> is A polyol marine coelenterate toxin composed of substituted N-3-hydroxypropyl-trans-3-amidoacrylamides and produced by species of Palythoa and Zoanthus soft corals (collectively called zoantharians), either as a defence mechanism or to assist them in capturing prey. An ionophore that forms cation channels through Na+/K+-ATPase, it is a potent vasoconstrictor useful in evaluation of anti-angina agents. It is considered to be one of the most poisonous non-protein substances known, second only to maitotoxin in terms of toxicity in mice. It has the role of toxin. It is also related to or classified as polyol.
The molecule <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)/C=C/C=C/C4=CC5=C(C=C4)OCO5)O</smiles> is an unsaturated fatty acyl-CoA and a member of benzodioxoles. It derives from an (E,E)-piperic acid and a coenzyme A. It is a conjugate acid of an (E,E)-piperonyl-CoA(4-).
The molecule <smiles>[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C</smiles> is A 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5; a hydroxy function at C-25 is acetylated. Its functional parent is cucurbitacin B.  It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as 23,24-dihydrocucurbitacin.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC[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</smiles> 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,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA(4-).
The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O</smiles> is a beta-D-glucosiduronic acid that is the 7-O-glucuronide of (2S)-eriodictyol. Isolated from the flowers of Chrysanthemum indicum, it exhibits inhibitory activity for rat lens aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucosiduronic acid, a member of 3'-hydroxyflavanones, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an eriodictyol.
The molecule <smiles>CCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at positions 1 and 2 are specified as hexadecanoyl and hexadecyl respectively. It has a role as a Papio hamadryas metabolite. It is a phosphatidylcholine O-32:0 and a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid.
The molecule <smiles>OC(=O)c1ccc([Hg])cc1</smiles> is p-mercuribenzoic acid. Its functional parent is benzoic acid. It is a conjugate acid of p-mercuribenzoate. It is also related to or classified as mercuribenzoic acid.
The molecule <smiles>Oc1cccc2nc3ccccc3nc12</smiles> is A phenazine carrying a hydroxy substituent at the 1-position. It is also related to or classified as phenazines.
The molecule <smiles>COC1=CC=CC(=C1OC)/C=C/C2=CC(=CC(=C2)OC)O</smiles> is a stilbenoid that is trans-stilbene substituted by a hydroxy group at position 3 and methoxy groups at positions 2', 3' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of methoxybenzenes, a stilbenoid and a member of phenols.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1[NH2+][C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO</smiles> is an ammonium ion resulting from the protonation of the amino group of validamycin A. The major species at pH 7.3. It has a role as an antimicrobial agent, a bacterial metabolite, an antifungal agrochemical, an EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor, an EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor and an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor. It is a conjugate acid of a validamycin A.
The molecule <smiles>C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCCC[C@@H](C[C@@H]3[C@@H]([C@H]([C@H]([C@@](O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H]([C@H]([C@@H]4C[C@H]([C@@H]([C@H](O4)C[C@H]([C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C[C@@H](/C=C\\C=C\\C[C@H]([C@@H]([C@@H](C/C=C\\C(=C)CC[C@@H]([C@H]([C@@H]([C@H](C)C[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)/C=C\\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[C@H](O7)[C@H](O8)CC[C@@H]9[C@@H](C[C@H](O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C[C@@H](C)CCCCC[C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C[C@@H]([C@@H](/C(=C/[C@@H](C[C@@H](C)[C@@H](C(=O)N/C=C/C(=O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)O)C</smiles> is a polyol marine coelenterate toxin composed of substituted N-3-hydroxypropyl-trans-3-amidoacrylamides and produced by species of Palythoa and Zoanthus soft corals (collectively called zoantharians), either as a defence mechanism or to assist them in capturing prey. An ionophore that forms cation channels through Na+/K+-ATPase, it is a potent vasoconstrictor useful in evaluation of anti-angina agents. It is considered to be one of the most poisonous non-protein substances known, second only to maitotoxin in terms of toxicity in mice. It has a role as a toxin.
The molecule <smiles>OC(=O)c1ccc(O)[nH]1</smiles> is A pyrrolecarboxylic acid having the carboxy group at the 2-position as well as a hydroxy group at the 5-position. It is a conjugate acid of 5-hydroxypyrrole-2-carboxylate. It is also related to or classified as pyrrolecarboxylic acid.
The molecule <smiles>CNc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate that is GMP bearing an N(2)-methyl substituent. Its functional parent is guanosine 5'-monophosphate. It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>C1=CC(=CC=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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol substituted by a 2-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a kaempferol.
The molecule <smiles>CC1=C[C@@H]2CC(C[C@@H]2[C@@]3([C@H]1CC3)C)(C)C</smiles> is a tricyclic sesquiterpene with formula C15H24 which is biosynthesised from farnesyl diphosphate by a diterpene cyclase enzyme from Dictyostelium discoideum. It is a sesquiterpene, a carbotricyclic compound and a polycyclic olefin.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration. It has a role as a xenoestrogen. It is a 17-hydroxy steroid, a terminal acetylenic compound and a 3-hydroxy steroid. It derives from a 17beta-estradiol and an estradiol.
The molecule <smiles>Oc1ccc([nH]1)C([O-])=O</smiles> is A pyrrolecarboxylate that is the conjugate base of 5-hydroxypyrrole-2-carboxylic acid. It is also related to or classified as pyrrolecarboxylate.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A GDP-galactose where the galactose moiety has L-configuration. It is a conjugate acid of GDP-L-galactose(2-). It is also related to or classified as GDP-galactose.
The molecule <smiles>C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O</smiles> is a organic heterooctacyclic compound that is a potent inhibitor of protein kinase C and is isolated from Nocardiopsis sp K-252a It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an antimicrobial agent, a tropomyosin-related kinase B receptor antagonist and a bacterial metabolite. It is an organic heterooctacyclic compound, a bridged compound, a gamma-lactam and a methyl ester.
The molecule <smiles>C[C@@H](/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 21S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid.
The molecule <smiles>Cn1c2nc[nH]c2c(=O)[nH]c1=O</smiles> is A 3-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has the role of metabolite. It is also related to or classified as 3-methylxanthine.