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CHEBI:138842 - 3α-hydroxy bile acid CoA thioester(4−)

Default Structure
ChEBI IDCHEBI:138842
ChEBI Name3α-hydroxy bile acid CoA thioester(4−)
Stars
ASCII Name3alpha-hydroxy bile acid CoA thioester(4-)
DefinitionA steroidal acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of any 3α-hydroxy bile acid; major species at pH 7.3.
Last Modified15 January 2018
Submitterlaimo
DownloadsMolfile
FormulaC45H70N7O18P3S
Net Charge-4
Average Mass1122.075
Monoisotopic Mass1121.37328
SMILES[H][C@]1([C@]([H])(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26?,27-,28?,29-,30?,31?,32-,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyMHVCMYOMCROIEL-PQUKDGTCSA-J
ChEBI Ontology
Outgoing Relation(s)
3α-hydroxy bile acid CoA thioester(4−) (CHEBI:138842) is a steroidal acyl-CoA(4−) (CHEBI:131622)
Incoming Relation(s)
3-oxochol-4,6-dien-24-oyl-CoA(4−) (CHEBI:140634) is a 3α-hydroxy bile acid CoA thioester(4−) (CHEBI:138842)
chenodeoxycholoyl-CoA(4−) (CHEBI:62989) is a 3α-hydroxy bile acid CoA thioester(4−) (CHEBI:138842)
choloyl-CoA(4−) (CHEBI:57373) is a 3α-hydroxy bile acid CoA thioester(4−) (CHEBI:138842)
deoxycholoyl-CoA(4−) (CHEBI:58810) is a 3α-hydroxy bile acid CoA thioester(4−) (CHEBI:138842)
lithocholyl-CoA(4−) (CHEBI:87438) is a 3α-hydroxy bile acid CoA thioester(4−) (CHEBI:138842)
UniProt Name  Source
a 3α-hydroxy bile acid CoAUniProt