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CHEBI:138378 - β-muricholoyl-CoA

ChEBI IDCHEBI:138378
ChEBI Nameβ-muricholoyl-CoA
Stars
ASCII Namebeta-muricholoyl-CoA
DefinitionA member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of β-muricholic acid.
Last Modified4 September 2017
SubmitterSteve
DownloadsMolfile
FormulaC45H74N7O20P3S
Net Charge0
Average Mass1158.105
Monoisotopic Mass1157.39222
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)CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])[C@H](O)[C@H](O)[C@@]21[H]
InChIInChI=1S/C45H74N7O20P3S/c1-23(25-7-8-26-32-27(11-14-44(25,26)4)45(5)13-10-24(53)18-28(45)34(56)35(32)57)6-9-31(55)76-17-16-47-30(54)12-15-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-29-37(71-73(61,62)63)36(58)42(70-29)52-22-51-33-39(46)49-21-50-40(33)52/h21-29,32,34-38,42,53,56-59H,6-20H2,1-5H3,(H,47,54)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23-,24-,25-,26+,27+,28+,29-,32+,34+,35-,36-,37-,38+,42-,44-,45-/m1/s1
InChIKeyGGOBJYLDOQWHDT-TWQBTYDKSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
β-muricholoyl-CoA (CHEBI:138378) has functional parent β-muricholic acid (CHEBI:81298)
β-muricholoyl-CoA (CHEBI:138378) is a choloyl-CoAs (CHEBI:23218)
β-muricholoyl-CoA (CHEBI:138378) is conjugate acid of β-muricholoyl-CoA(4−) (CHEBI:137668)
Incoming Relation(s)
β-muricholoyl-CoA(4−) (CHEBI:137668) is conjugate base of β-muricholoyl-CoA (CHEBI:138378)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3α,6β,7β-trihydroxy-5β-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonym  Source
β-muricholoyl-coenzyme AChEBI
Citations