1.0 2016-09-30 22:54:23 UTC 2020-04-22 15:10:44 UTC BMDB0002346 BMDB02346 Lactyl-CoA 2-Hydroxypropanoyl CoA 2-Hydroxypropanoyl coenzyme A 2-Hydroxypropionyl CoA alpha-Hydroxypropanoyl CoA alpha-Hydroxypropanoyl coenzyme A alpha-Hydroxypropionyl CoA alpha-Hydroxypropionyl coenzyme A S-(2-Hydroxypropanoyl)coenzyme A a-Hydroxypropanoyl CoA Α-hydroxypropanoyl CoA a-Hydroxypropanoyl coenzyme A Α-hydroxypropanoyl coenzyme A a-Hydroxypropionyl CoA Α-hydroxypropionyl CoA a-Hydroxypropionyl coenzyme A Α-hydroxypropionyl coenzyme A Lactoyl-CoA Lactoyl-coenzyme A S-(2-Hydroxypropanoate S-(2-Hydroxypropanoate)coenzyme A S-(2-Hydroxypropanoic acid C24H40N7O18P3S 839.597 839.136337737 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid Lactyl-CoA 1926-57-4 CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](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=C(N)N=CN=C12 InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1 VIWKEBOLLIEAIL-FBMOWMAESA-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 Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbonyl compounds Carbothioic S-esters Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates 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 Thioesters 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Beta amino acid or derivatives Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid derivative Coenzyme a or derivatives Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate 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 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 Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Aromatic heteropolycyclic compounds hydroxyacyl-CoA Solid logp -0.59 ALOGPS logs -2.30 ALOGPS logp -7.2 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 4.95 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 839.597 ChemAxon mono_mass 839.136337737 ChemAxon smiles CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](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=C(N)N=CN=C12 ChemAxon formula C24H40N7O18P3S ChemAxon inchi InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1 ChemAxon inchikey VIWKEBOLLIEAIL-FBMOWMAESA-N ChemAxon polar_surface_area 383.86 ChemAxon refractivity 178.4 ChemAxon polarizability 73.23 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 18 ChemAxon donor_count 10 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::MsMs 302857 Specdb::MsMs 302858 Specdb::MsMs 302859 Specdb::MsMs 345670 Specdb::MsMs 345671 Specdb::MsMs 345672 Specdb::MsMs 3039595 Specdb::MsMs 3039596 Specdb::MsMs 3039597 Specdb::MsMs 3100899 Specdb::MsMs 3100900 Specdb::MsMs 3100901 Specdb::NmrOneD 10342 Specdb::NmrOneD 10343 Specdb::NmrOneD 10344 Specdb::NmrOneD 10345 Specdb::NmrOneD 10346 Specdb::NmrOneD 10347 Specdb::NmrOneD 10348 Specdb::NmrOneD 10349 Specdb::NmrOneD 10350 Specdb::NmrOneD 10351 Specdb::NmrOneD 10352 Specdb::NmrOneD 10353 Specdb::NmrOneD 10354 Specdb::NmrOneD 10355 Specdb::NmrOneD 10356 Specdb::NmrOneD 10357 Specdb::NmrOneD 10358 Specdb::NmrOneD 10359 Specdb::NmrOneD 10360 Specdb::NmrOneD 10361 C00827 2339466 FDB022973 3081970 15529 6636