1.0 2016-09-30 23:27:15 UTC 2020-05-21 16:28:49 UTC BMDB0006890 BMDB06890 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA (24R,25R)-3-alpha,7-alpha,12-alpha,24-Tetrahydroxy-5-beta-cholestanoyl-CoA (24R,25R)-3-alpha,7-alpha,12-alpha,24-Tetrahydroxy-5-beta-cholestanoyl-coenzyme A 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-coenzyme A 3a,7a,12a,24Z-Tetrahydroxy-5b-cholestanoyl-CoA 3a,7a,12a,24Z-Tetrahydroxy-5b-cholestanoyl-coenzyme A 3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA 3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-coenzyme A 3alpha,7alpha,12alpha,24Zeta-Tetrahydroxy-5beta-cholestanoyl-CoA 3alpha,7alpha,12alpha,24Zeta-Tetrahydroxy-5beta-cholestanoyl-coenzyme A C48H80N7O21P3S 1216.169 1215.434082883 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-3-[(2-{[2-({3-hydroxy-2-methyl-6-[(5R,7S,9R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy})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-3-[(2-{[2-({3-hydroxy-2-methyl-6-[(5R,7S,9R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid [H][C@@]12C[C@H](O)CCC1(C)C1C[C@H](O)C3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(O)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 InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24?,25?,26-,27+,28?,29?,30?,31?,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1 PXHZOQNODUPJKC-QVXJXFLKSA-N belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters 3-hydroxyacyl CoAs 12-hydroxysteroids 2,3,4-saturated fatty 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 Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Medium-chain fatty acyl CoAs Monoalkyl phosphates Monosaccharide phosphates N-acyl amines N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Polyols Primary amines Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Secondary carboxylic acid amides Steroidal glycosides Sulfenyl compounds Tetrahydrofurans Tetrahydroxy bile acids, alcohols and derivatives Thioesters 12-hydroxysteroid 24-hydroxysteroid 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 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 Polyol 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 Tetrahydroxy bile acid, alcohol, or derivatives Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Aromatic heteropolycyclic compounds Solid logp 0.65 ALOGPS logs -3.01 ALOGPS logp -4.1 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({3-hydroxy-3-[(2-{[2-({3-hydroxy-2-methyl-6-[(5R,7S,9R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 1216.169 ChemAxon mono_mass 1215.434082883 ChemAxon smiles [H][C@@]12C[C@H](O)CCC1(C)C1C[C@H](O)C3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(O)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 ChemAxon formula C48H80N7O21P3S ChemAxon inchi InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24?,25?,26-,27+,28?,29?,30?,31?,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1 ChemAxon inchikey PXHZOQNODUPJKC-QVXJXFLKSA-N ChemAxon polar_surface_area 444.55 ChemAxon refractivity 285.65 ChemAxon polarizability 119.66 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 21 ChemAxon donor_count 13 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 312820 Specdb::MsMs 312821 Specdb::MsMs 312822 Specdb::MsMs 358165 Specdb::MsMs 358166 Specdb::MsMs 358167 Specdb::MsMs 2736383 Specdb::MsMs 2736384 Specdb::MsMs 2736385 Specdb::MsMs 2969019 Specdb::MsMs 2969020 Specdb::MsMs 2969021 Specdb::NmrOneD 91992 Specdb::NmrOneD 91993 Specdb::NmrOneD 91994 Specdb::NmrOneD 91995 Specdb::NmrOneD 91996 Specdb::NmrOneD 91997 Specdb::NmrOneD 91998 Specdb::NmrOneD 91999 Specdb::NmrOneD 92000 Specdb::NmrOneD 92001 Specdb::NmrOneD 92002 Specdb::NmrOneD 92003 Specdb::NmrOneD 92004 Specdb::NmrOneD 92005 Specdb::NmrOneD 92006 Specdb::NmrOneD 92007 Specdb::NmrOneD 92008 Specdb::NmrOneD 92009 Specdb::NmrOneD 92010 Specdb::NmrOneD 92011 C05450 389556 440677 FDB024137 27458 BMDBP02925 SCP2 sterol-binding domain-containing protein 1 Q2TBS3 SCP2D1 Enzyme