1.0 2011-09-21 01:45:02 UTC 2015-07-21 06:59:32 UTC FDB028793 (R)-Benzylsuccinyl-CoA (R)-Benzylsuccinyl-CoA is an aromatic compounds that is an intermediate in Benzoate degradation via CoA ligation. Biodegradation of aromatic compounds is a common process in anoxic environments. The many natural and synthetic aromatic compounds found in the environment are usually degraded by anaerobic microorganisms into only few central intermediates, prior to ring cleavage. Benzoyl-CoA is the most important of these intermediates since a large number of compounds, including chloro-, nitro-, and aminobenzoates, aromatic hydrocarbons, and phenolic compounds, are initially converted to benzoyl-CoA prior to ring reduction and cleavage. (R)-Benzylsuccinyl-CoA is generated from (R)-2-Benzylsuccinate via the enzyme benzylsuccinate CoA-transferase BbsE subunit (EC 2.8.3.15). It is then converted to E-Phenylitaconyl-CoA via the enzyme (R)-benzylsuccinyl-CoA dehydro genase (EC 1.3.99.21). [HMDB] (R)-2-Benzylsuccinyl-CoA (R)-2-benzylsuccinyl-Coenzyme A 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. Polyprenyl phospho carbohydrates Organic compounds Lipids and lipid-like molecules Prenol lipids Polyprenols Aliphatic heteromonocyclic compounds 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 Solid logp -0.05 ALOGPS logs -2.52 ALOGPS solubility 2.93e+00 g/l 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 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 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 HMDB12129 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823