1.0 2016-10-03 18:34:28 UTC 2020-04-22 15:49:08 UTC BMDB0012223 BMDB12223 E-Phenylitaconyl-CoA (e)-2-Benzylidenesuccinyl-CoA (e)-2-Benzylidenesuccinyl-coenzyme A 2-Benzylidenesuccinyl-CoA 2-Benzylidenesuccinyl-coenzyme A (3E)-3-[({2-[(3-{[4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)carbonyl]-4-phenylbut-3-enoate (3E)-3-[({2-[(3-{[4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)carbonyl]-4-phenylbut-3-enoate (3E)-3-[({2-[(3-{[4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)carbonyl]-4-phenylbut-3-enoic acid C32H44N7O19P3S 955.714 955.162552487 (3E)-3-({[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}carbonyl)-4-phenylbut-3-enoic acid (3E)-3-[({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)carbonyl]-4-phenylbut-3-enoic acid OC(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)C(\CC(=O)O)=C\C1=CC=CC=C1 InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12+/t20-,24-,25-,26?,30-/m1/s1 CIZCKPNGZPENDV-IZNHDNMWSA-N belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Acyl CoAs 6-aminopurines Amino acids Aminopyrimidines and derivatives Azacyclic compounds Benzene and substituted derivatives Beta amino acids and derivatives Carbonyl compounds Carbothioic S-esters Carboxylic acids Cinnamic acids and derivatives Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Hydroxy fatty acids Imidolactams Monoalkyl phosphates Monocarboxylic acids and derivatives Monosaccharide phosphates N-acyl amines N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Tetrahydrofurans Thia fatty acids Thioesters 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Benzenoid Beta amino acid or derivatives Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid Carboxylic acid derivative Cinnamic acid or derivatives Coenzyme a or derivatives Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy fatty acid Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide Monosaccharide phosphate N-acyl-amine N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Purine Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Pyrimidine Ribonucleoside 3'-phosphate Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Tetrahydrofuran Thia fatty acid Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Aromatic heteropolycyclic compounds Solid logp 0.28 ALOGPS logs -2.58 ALOGPS logp -4.9 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.99 ChemAxon iupac (3E)-3-({[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}carbonyl)-4-phenylbut-3-enoic acid ChemAxon average_mass 955.714 ChemAxon mono_mass 955.162552487 ChemAxon smiles OC(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)C(\CC(=O)O)=C\C1=CC=CC=C1 ChemAxon formula C32H44N7O19P3S ChemAxon inchi InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12+/t20-,24-,25-,26?,30-/m1/s1 ChemAxon inchikey CIZCKPNGZPENDV-IZNHDNMWSA-N ChemAxon polar_surface_area 400.93 ChemAxon refractivity 213.25 ChemAxon polarizability 86.04 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 19 ChemAxon donor_count 10 ChemAxon physiological_charge -5 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 324376 Specdb::MsMs 324377 Specdb::MsMs 324378 Specdb::MsMs 372772 Specdb::MsMs 372773 Specdb::MsMs 372774 Specdb::MsMs 2707757 Specdb::MsMs 2707758 Specdb::MsMs 2707759 Specdb::MsMs 3000535 Specdb::MsMs 3000536 Specdb::MsMs 3000537 Specdb::NmrOneD 11622 Specdb::NmrOneD 11623 Specdb::NmrOneD 11624 Specdb::NmrOneD 11625 Specdb::NmrOneD 11626 Specdb::NmrOneD 11627 Specdb::NmrOneD 11628 Specdb::NmrOneD 11629 Specdb::NmrOneD 11630 Specdb::NmrOneD 11631 Specdb::NmrOneD 11632 Specdb::NmrOneD 11633 Specdb::NmrOneD 11634 Specdb::NmrOneD 11635 Specdb::NmrOneD 11636 Specdb::NmrOneD 11637 Specdb::NmrOneD 11638 Specdb::NmrOneD 11639 Specdb::NmrOneD 11640 Specdb::NmrOneD 11641 FDB028867 C09818 4444878 5281546 27639