mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is belonging to the inositol family of compounds, D-chiro-inositol (DCI) is an isomer of glucose. It is an important secondary messenger in insulin signal transduction. It has the role of geroprotector. It is also related to or classified as chiro-inositol .
The molecule <smiles>CCCCOC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)[C@H](CO)C4=CC=CC=C4)C</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (3-endo)-8-(4-butoxybenzyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as an antispasmodic drug. It has a role as a muscarinic antagonist and an antispasmodic drug. It is an aromatic ether, a carboxylic ester, a quaternary ammonium ion and a bridged compound.
The molecule <smiles>C(CCS(O)(=O)=O)C</smiles> is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is butyl. It is a conjugate acid of butane-1-sulfonate. It is also related to or classified as alkanesulfonic acid.
The molecule <smiles>O1[C@H](O[C@H]2O[C@H]([C@H](O)[C@@H]([C@H]2O)O)CO)[C@@H](O)[C@@H](O)[C@H]([C@H]1CO)O[C@H]3O[C@@H]([C@H](O[C@H]4O[C@H]([C@H](O[C@H]5O[C@@H]([C@@H](N[C@H]6C=C([C@@H](O[C@H]7O[C@@H]([C@H](O[C@H]8O[C@@H]([C@@H](N[C@H]9C=C([C@@H](O)[C@@H]([C@H]9O)O)CO)[C@@H]([C@H]8O)O)C)[C@@H]([C@H]7O)O)CO)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)C)[C@@H]([C@@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> is Trestatin A. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)CO/N=C(\\CN2C=CN=C2)/C3=C(C=C(C=C3)Cl)Cl</smiles> is an oxime O-ether that is the 2,4-dichlorobenzyl ether of the oxime obtained by formal condensation of hydroxylamine with the carbonyl group of acetopnenone in which the phenyl group is substituted by chlorines at positions 2 and 4, and in which one of the hydrogens of the methyl group is replaced by a 1H-imidazol-1-yl group. An antifungal agent, it is used (generally as the nitrate salt) in creams and powders for the topical treatment of fungal skin infections. It has a role as an antiinfective agent. It is a member of imidazoles, an oxime O-ether, a dichlorobenzene, an imidazole antifungal drug and a conazole antifungal drug. It is a conjugate base of an oxiconazole(1+).
The molecule <smiles>CCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O</smiles> is conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CC1(C=CC2=C(O1)C=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)C</smiles> is a monohydroxyflavanone that is (2S)-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one carrying a hydroxy substituent at position 7. It has a role as a plant metabolite and an apoptosis inhibitor. It is a monohydroxyflavanone and a member of phenols. It derives from a hydride of a 2H-chromene.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is 4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(/C(=C\\C(=O)O)/C(=O)O)C(=O)O</smiles> is the trans-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a trans-aconitate(3-).
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is an anthocyanin cation consisting of delphinidin with two beta-D-glucosyl residues attached to the 3- and 5-hydroxy groups. It is an anthocyanin cation, a beta-D-glucoside and a 5-hydroxyanthocyanin O-beta-D-glucoside. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine.
The molecule <smiles>C([C@H](CC/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC</smiles> is an icosanoid anion that is the conjugate base of 10,11-dihydroleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as icosanoid anion.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-aspartic acid and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a L-serine.
The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5</smiles> is (6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C=CC(=O)C1=CC=C2N1CCC2</smiles> is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an acryloyl substituent at position 5. It has a role as a mouse metabolite and a rat metabolite. It is a member of pyrrolizines, an enone and an aromatic ketone.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=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</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 (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is an unsaturated fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA(4-).
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@@H](C)CO</smiles> is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <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]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O</smiles> is a derivative of vitexin having a alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety and a methyl group attached at the O-7 position of the chromene. It is a dihydroxyflavone, a monomethoxyflavone, a disaccharide derivative and a C-glycosyl compound. It derives from a vitexin. It is a conjugate acid of a 7-O-methylvitexin 2''-O-alpha-L-rhamnoside(1-).
The molecule <smiles>OB(O)c1ccc(F)cc1</smiles> is 4-fluorophenylboronic acid. Its functional parent is phenylboronic acid. It is also related to or classified as organofluorine compound .
The molecule <smiles>O=C1NC(=O)N(C=C1C)C2OC(COP(=O)([O-])OC3C(O)C(O)C(OC3C[NH3+])OC4C(O)C(OC5OC(CO)C(O)C([NH3+])C5O)C(NC(=O)C(O)CC[NH3+])CC4[NH3+])C(O)C2</smiles> is 4'-thymidylylamikacin(3+). Its functional parent is amikacin(4+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC=C(C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4)C(=O)C3=C(O)C2)C(O)=O</smiles> is Genistein 4',7-O-diglucuronide. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from an icosanoic acid.
The molecule <smiles>C/C(=C\\CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)/CCC3C(=C)CCCC3(C)C</smiles> is a triterpenoid alcohol that is a constituent of ambergris, an intestinal secretion of the sperm whale Physeter catodon. It has a role as a hypoglycemic agent and a mammalian metabolite. It is a triterpenoid and a tertiary alcohol.
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltoheptaose heptasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. It is also related to or classified as maltoheptaose heptasaccharide.
The molecule <smiles>C([C@H](CC/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC</smiles> is A leukotriene obtained by formal dehydrogenation of the 10,11-double bond in leukotriene B4. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It is a conjugate acid of 10,11-dihydroleukotriene B4(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as leukotriene . It is also related to or classified as hydroxy polyunsaturated fatty acid, dihydroxy monocarboxylic acid.
The molecule <smiles>C(C[C@@H](CC(=O)NCCC[C@@H](CC(=O)NCCC[C@@H](CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=N[C@@H]([C@H](N2)[C@@H](CN)O)C(=O)O)CO)OC(=O)N)O)N)N)N)CN</smiles> is the streptothricin acid obtained by hydrolysis of the lactam group of streptothricin D. It is a conjugate base of a streptothricin D acid (pH 7.3).
The molecule <smiles>Clc1cc(Cl)cc(Cl)c1</smiles> is A trichlorobenzene carrying chloro substituents at positions 1, 3 and 5. It is also related to or classified as trichlorobenzene .
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO</smiles> is N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is a C20 dihydroceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is a C20 dihydroceramide and a N-(ultra-long-chain-acyl)-sphingoid base.
The molecule <smiles>N[NH-]</smiles> is a nitrogen hydride. It is a conjugate base of a hydrazine. It is a conjugate acid of a hydrazine-1,2-diide and a hydrazine-1,1-diide.
The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4-fluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]</smiles> is the conjugate base of adenosylcobalamin 5'-phosphate, formed by loss of two protons from the 5'-phosphate group. It is an organophosphate oxoanion and an alkylcob(III)alamin. It is a conjugate base of an adenosylcobalamin 5'-phosphate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O</smiles> is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 3 and 4 have each been converted to the corresponding alpha-D-glucopyranosyl derivative. It derives from a maltose and a nigerose.
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. It is also related to or classified as maltohexaose hexasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C(\\C)/CCCCCC)O)O</smiles> is a glucosylceramide isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite and an antimicrobial agent.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 9, 12, 15 and 18 (the 9Z,12Z,15Z,18Z-isomer). It is an omega-6 fatty acid and a tetracosatetraenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z)-tetracosatetraenoate.
The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=C(C=C(OC1=O)CC(=O)CCCCCCCCCCCCCCCO)O</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 17-hydroxy-2-oxoheptadecyl group. It is a primary alcohol and a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one.
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-GlcA-GlcNS6S. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltopentaose pentasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. It is also related to or classified as maltopentaose pentasaccharide.
The molecule <smiles>C[C@H](CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4</smiles> is an N-acylpyrrolidine arising by formal condensation of pyrrolidine with (3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenylbutanoic acid. An opioid analgesic that is structurally related to methadone, it is more poweful than morphine but shorter acting. It has been used (particularly as the hydrogen tartrate salt) for the treatment of severe pain, but was discontinued in the UK in 2004. It has a role as an opioid analgesic. It is a member of morpholines and a N-acylpyrrolidine.
The molecule <smiles>CCCCCCCCC(C)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</smiles> is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylundecanoic acid. It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 3-methylundecanoic acid. It is a conjugate acid of a 3-methylundecanoyl-CoA(4-).
The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl</smiles> is a pyridazinone, an organochlorine insecticide and an organochlorine acaricide. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor.
The molecule <smiles>C(CCN)CC(=O)[O-]</smiles> is an amino fatty acid anion that is the conjugate base of 5-aminopentanoic acid. It is a conjugate base of a 5-aminopentanoic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide. 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[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a branched trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosyl residue at the 3-position. It has a role as an epitope.
The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)[C@@H](/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid.
The molecule <smiles>CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)O)O[C@@]4(C[C@H]([C@H](C([C@H]4C3)(C)C)O)O)C)O)C</smiles> is a stilbenoid derivative isolated from Macaranga alnifolia and Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a stilbenoid, an organic heterotricyclic compound, a member of resorcinols and a cyclic ether.
The molecule <smiles>OC(=O)C(=O)CC(=O)C(O)=O</smiles> is an oxodicarboxylic acid that is glutaric acid which is substituted by oxo groups at positions 2 and 4. It is also related to or classified as oxo dicarboxylic acid, beta-diketone.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@@H]([C@@H](O3)C(=O)[O-])O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate and carboxy groups of UDP-L-iduronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-L-iduronic acid.
The molecule <smiles>CCCC(C(=O)OCC)c1cc(O)cc(c1)-c1ccc(cc1)C(F)(F)F</smiles> is ethyl 2-[5-hydroxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate. It is also related to or classified as ethyl ester . It is also related to or classified as hydroxybiphenyls . It is also related to or classified as biphenylyl carboxylate ester, (trifluoromethyl)benzenes.
The molecule <smiles>C/C=C\\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]([C@@H]3N(C5=CC=CC=C45)C(=O)C)CO</smiles> is a monoterpenoid indole alkaloid with formula C21H26N2O2, isolated from several species of Strychnos. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a primary alcohol, a tertiary amino compound, an organic heteropentacyclic compound and a member of acetamides.
The molecule <smiles>C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)[O-])[NH3+]</smiles> is the amino acid zwitterion formed from thyroxine by transfer of a proton from the carboxy group to the amino group. Major species at pH 7.3. It is a tautomer of a thyroxine.
The molecule <smiles>CCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O</smiles> is a sphingoid that is the C17 analogue of sphingosine. It is an aminodiol and a sphingoid. It is a conjugate base of a C17 sphingosine(1+).
The molecule <smiles>C1COCCC1CN2[C@H]([C@H](C23CN(C3)CC4=NC=CS4)C5=CC=CC=C5)CO</smiles> is [(2R,3R)-1-(4-oxanylmethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O</smiles> is the alpha-anomer of N-acetyl-D-galactosamine 1-phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N-acetyl-alpha-D-galactosamine 1-phosphate(2-).
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N</smiles> is a dipeptide composed of L-phenylalanine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-histidine. It is a tautomer of a Phe-His zwitterion.
The molecule <smiles>C([C@H](CC/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)O</smiles> is an icosanoid anion that is the conjugate base of 10,11-dihydro-20,20-dihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as icosanoid anion.
The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3O1)C)O)O)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)OC(=O)/C=C/C6=CC=CC=C6)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)OC(=O)CCCCC)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a hexanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid, a jalapinolic acid and a hexanoic acid.
The molecule <smiles>[NH3+][C@@H](COP([O-])(=O)OCC(O)CO)C([O-])=O</smiles> is A organophosphate oxoanion that is the conjugate base of glycerol 1-phosphoserine; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A diadenosyl tetraphosphate compound having the two 5'-adenosyl residues attached at the P(1)- and P(4)-positions. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of P(1),P(4)-bis(5'-adenosyl) tetraphosphate(4-). It is also related to or classified as diadenosyl tetraphosphate.
The molecule <smiles>O1[C@@H](CC(=O)C=2C1=C(C(O)=C(C2OC)C)C=O)C3=CC=CC=C3</smiles> is Desmosflavanone II. It is also related to or classified as ether . It is also related to or classified as flavonoids.