1.0 2020-03-26 13:17:52 UTC 2020-04-22 20:21:34 UTC BMDB0109605 Nonanoyl-CoA coenzyme A S-Nonanoate coenzyme A S-Nonanoic acid Nonanoyl-coenzyme A 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)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(nonanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate 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)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(nonanoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate 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)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(nonanoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid C30H52N7O17P3S 907.757 907.235323499 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(nonanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(nonanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)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 InChI=1S/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25?,29-/m1/s1 WLDUTYVSAGSKIV-YUXRTGJASA-N belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Very long-chain fatty acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Straight chain fatty acids Unsaturated fatty acids Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Straight chain fatty acid Unsaturated fatty acid Very long-chain fatty acid Aliphatic acyclic compounds logp 0.63 ALOGPS logs -2.45 ALOGPS logp -2.5 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.01 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(nonanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 907.757 ChemAxon mono_mass 907.235323499 ChemAxon smiles CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)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 ChemAxon formula C30H52N7O17P3S ChemAxon inchi InChI=1S/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25?,29-/m1/s1 ChemAxon inchikey WLDUTYVSAGSKIV-YUXRTGJASA-N ChemAxon polar_surface_area 363.63 ChemAxon refractivity 204.44 ChemAxon polarizability 85.44 ChemAxon rotatable_bond_count 27 ChemAxon acceptor_count 17 ChemAxon donor_count 9 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::EiMs 4708 Specdb::NmrOneD 98578 Specdb::NmrOneD 98579 Specdb::NmrOneD 98580 Specdb::NmrOneD 98581 Specdb::NmrOneD 98582 Specdb::NmrOneD 98583 Specdb::NmrOneD 98584 Specdb::NmrOneD 98585 Specdb::NmrOneD 98586 Specdb::NmrOneD 98587 Specdb::NmrOneD 98588 Specdb::NmrOneD 98589 Specdb::NmrOneD 98590 Specdb::NmrOneD 98591 Specdb::NmrOneD 98592 Specdb::NmrOneD 98593 Specdb::NmrOneD 98594 Specdb::NmrOneD 98595 Specdb::NmrOneD 98596 Specdb::NmrOneD 98597 Specdb::MsMs 317041 Specdb::MsMs 317042 Specdb::MsMs 317043 Specdb::MsMs 363433 Specdb::MsMs 363434 Specdb::MsMs 363435 Specdb::MsMs 2405936 Specdb::MsMs 2405937 Specdb::MsMs 2405938 Specdb::MsMs 2529492 Specdb::MsMs 2529493 Specdb::MsMs 2529494 FDB029254 388685 439607 C01942