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CHEBI:138376 - allocholoyl-CoA

ChEBI IDCHEBI:138376
ChEBI Nameallocholoyl-CoA
Stars
DefinitionA steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allocholic acid.
Last Modified4 September 2017
SubmitterSteve
DownloadsMolfile
FormulaC45H74N7O20P3S
Net Charge0
Average Mass1158.105
Monoisotopic Mass1157.39222
SMILES[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@]([H])(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23-,24-,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyZKWNOTQHFKYUNU-JGGGILNFSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
allocholoyl-CoA (CHEBI:138376) has functional parent allocholic acid (CHEBI:81308)
allocholoyl-CoA (CHEBI:138376) is a steroidal acyl-CoA (CHEBI:52135)
allocholoyl-CoA (CHEBI:138376) is conjugate acid of allocholoyl-CoA(4−) (CHEBI:137663)
Incoming Relation(s)
allocholoyl-CoA(4−) (CHEBI:137663) is conjugate base of allocholoyl-CoA (CHEBI:138376)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3α,7α,12α-trihydroxy-5α-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonym  Source
allocholoyl-coenzyme AChEBI
Citations