1.0 2016-09-30 23:27:21 UTC 2020-05-21 16:28:49 UTC BMDB0006895 BMDB06895 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA 3a,7a-Dihydroxy-5b-cholest-24-enoyl-coenzyme A 3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA 3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-coenzyme A C48H78N7O19P3S 1182.155 1181.428603575 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[3-({2-[(2-{[(2E)-6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[3-({2-[(2-{[(2E)-6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid CC(CC\C=C(/C)C(=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)C1CCC2C3[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1 SEBZZAWTQNNGPK-YOKOLYSVSA-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 3-alpha-hydroxysteroids 6-aminopurines 7-hydroxysteroids Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbonyl compounds Carbothioic S-esters Coenzyme A and derivatives Cyclic alcohols and derivatives Dihydroxy bile acids, alcohols 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 Steroidal glycosides Sulfenyl compounds Tetrahydrofurans Thioesters 3-alpha-hydroxysteroid 3-hydroxysteroid 6-aminopurine 7-hydroxysteroid Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Beta amino acid or derivatives Bile acid, alcohol, or derivatives Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid derivative Cholane-skeleton Coenzyme a or derivatives Cyclic alcohol Dihydroxy bile acid, alcohol, or derivatives Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid 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 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 Steroid Steroidal glycoside Sulfenyl compound Tetrahydrofuran Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Aromatic heteropolycyclic compounds Solid logp 1.88 ALOGPS logs -3.76 ALOGPS logp -1.5 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)-2-({[({[3-({2-[(2-{[(2E)-6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 1182.155 ChemAxon mono_mass 1181.428603575 ChemAxon smiles CC(CC\C=C(/C)C(=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)C1CCC2C3[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C ChemAxon formula C48H78N7O19P3S ChemAxon inchi InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1 ChemAxon inchikey SEBZZAWTQNNGPK-YOKOLYSVSA-N ChemAxon polar_surface_area 404.09 ChemAxon refractivity 283.49 ChemAxon polarizability 117.4 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 19 ChemAxon donor_count 11 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon number_of_rings 7 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Bile Acid Biosynthesis SMP0087236 Specdb::MsMs 323182 Specdb::MsMs 323183 Specdb::MsMs 323184 Specdb::MsMs 371281 Specdb::MsMs 371282 Specdb::MsMs 371283 Specdb::MsMs 2775350 Specdb::MsMs 2775351 Specdb::MsMs 2775352 Specdb::MsMs 2907336 Specdb::MsMs 2907337 Specdb::MsMs 2907338 Specdb::NmrOneD 92032 Specdb::NmrOneD 92033 Specdb::NmrOneD 92034 Specdb::NmrOneD 92035 Specdb::NmrOneD 92036 Specdb::NmrOneD 92037 Specdb::NmrOneD 92038 Specdb::NmrOneD 92039 Specdb::NmrOneD 92040 Specdb::NmrOneD 92041 Specdb::NmrOneD 92042 Specdb::NmrOneD 92043 Specdb::NmrOneD 92044 Specdb::NmrOneD 92045 Specdb::NmrOneD 92046 Specdb::NmrOneD 92047 Specdb::NmrOneD 92048 Specdb::NmrOneD 92049 Specdb::NmrOneD 92050 Specdb::NmrOneD 92051 C05447 4444354 5280796 FDB024142 45830 27393 BMDBP00907 Peroxisomal acyl-coenzyme A oxidase 1 Q3SZP5 ACOX1 Enzyme BMDBP02925 SCP2 sterol-binding domain-containing protein 1 Q2TBS3 SCP2D1 Enzyme