1.0 2016-10-03 18:32:53 UTC 2020-04-22 15:48:37 UTC BMDB0012129 BMDB12129 (R)-Benzylsuccinyl-CoA (R)-2-Benzylsuccinyl-CoA (R)-2-Benzylsuccinyl-coenzyme A (2R)-4-({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)-2-benzyl-4-oxobutanoate (2R)-4-({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)-2-benzyl-4-oxobutanoate (2R)-4-({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)-2-benzyl-4-oxobutanoic acid C32H46N7O19P3S 957.729 957.178202551 (2R)-4-{[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}-2-benzyl-4-oxobutanoic acid (2R)-4-({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)-2-benzyl-4-oxobutanoic acid CC(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)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C32H46N7O19P3S/c1-32(2,26(43)29(44)35-9-8-21(40)34-10-11-62-22(41)13-19(31(45)46)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(42)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,42-43H,8-15H2,1-2H3,(H,34,40)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26?,30-/m1/s1 NDCMKVRQVICKLW-DULMRFQQSA-N belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. Organic compounds Lipids and lipid-like molecules Prenol lipids Polyprenols Polyprenyl phospho carbohydrates Acetals Acetamides Carbonyl compounds Dolichyl diphosphates Hydrocarbon derivatives Monoalkyl phosphates N-acyl-alpha-hexosamines O-glycosyl compounds Organic oxides Organic pyrophosphates Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Polyprenyl monophosphates Polysaccharides Polyterpenoids Primary alcohols Secondary alcohols Secondary carboxylic acid amides Acetal Acetamide Alcohol Aliphatic heteromonocyclic compound Alkyl phosphate Carbonyl group Carboxamide group Carboxylic acid derivative Dolichyl diphosphate Glycosyl compound Hydrocarbon derivative Monoalkyl phosphate N-acyl-alpha-hexosamine O-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Phosphoric acid ester Polyol Polyprenyl monophosphate Polyprenyl phosphate skeleton Polyprenyl phospho carbohydrate Polysaccharide Polyterpenoid Primary alcohol Secondary alcohol Secondary carboxylic acid amide Aliphatic heteromonocyclic compounds Solid logp -0.05 ALOGPS logs -2.52 ALOGPS logp -5 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 5 ChemAxon iupac (2R)-4-{[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}-2-benzyl-4-oxobutanoic acid ChemAxon average_mass 957.729 ChemAxon mono_mass 957.178202551 ChemAxon smiles CC(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)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](CC1=CC=CC=C1)C(O)=O ChemAxon formula C32H46N7O19P3S ChemAxon inchi InChI=1S/C32H46N7O19P3S/c1-32(2,26(43)29(44)35-9-8-21(40)34-10-11-62-22(41)13-19(31(45)46)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(42)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,42-43H,8-15H2,1-2H3,(H,34,40)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26?,30-/m1/s1 ChemAxon inchikey NDCMKVRQVICKLW-DULMRFQQSA-N ChemAxon polar_surface_area 400.93 ChemAxon refractivity 212.37 ChemAxon polarizability 85.57 ChemAxon rotatable_bond_count 25 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 322864 Specdb::MsMs 322865 Specdb::MsMs 322866 Specdb::MsMs 370882 Specdb::MsMs 370883 Specdb::MsMs 370884 Specdb::MsMs 2426602 Specdb::MsMs 2426603 Specdb::MsMs 2426604 Specdb::MsMs 2511690 Specdb::MsMs 2511691 Specdb::MsMs 2511692 Specdb::NmrOneD 95418 Specdb::NmrOneD 95419 Specdb::NmrOneD 95420 Specdb::NmrOneD 95421 Specdb::NmrOneD 95422 Specdb::NmrOneD 95423 Specdb::NmrOneD 95424 Specdb::NmrOneD 95425 Specdb::NmrOneD 95426 Specdb::NmrOneD 95427 Specdb::NmrOneD 95428 Specdb::NmrOneD 95429 Specdb::NmrOneD 95430 Specdb::NmrOneD 95431 Specdb::NmrOneD 95432 Specdb::NmrOneD 95433 Specdb::NmrOneD 95434 Specdb::NmrOneD 95435 Specdb::NmrOneD 95436 Specdb::NmrOneD 95437 FDB028793 35032411 53481379 C09817 BENZYLSUCCINYL-COA