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CHEBI:86296 - 3β-hydroxychola-5,20(22)-dien-24-oyl-CoA

ChEBI IDCHEBI:86296
ChEBI Name3β-hydroxychola-5,20(22)-dien-24-oyl-CoA
Stars
ASCII Name3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA
DefinitionA steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3β-hydroxychola-5,20(22)-dien-24-oic acid.
Last Modified2 July 2015
SubmitterSteve
DownloadsMolfile
FormulaC45H70N7O18P3S
Net Charge0
Average Mass1122.075
Monoisotopic Mass1121.37109
SMILES[H]C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)=C(C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
InChIInChI=1S/C45H70N7O18P3S/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/h6-7,23-24,27-32,36-38,42,53,56-57H,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t27-,28-,29+,30-,31-,32+,36+,37+,38-,42+,44-,45+/m0/s1
InChIKeyZTEBZYXUIBDLIU-FNDKWMRISA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3β-hydroxychola-5,20(22)-dien-24-oyl-CoA (CHEBI:86296) is a steroidal acyl-CoA (CHEBI:52135)
3β-hydroxychola-5,20(22)-dien-24-oyl-CoA (CHEBI:86296) is conjugate acid of 3β-hydroxychola-5,20(22)-dien-24-oyl-CoA(4−) (CHEBI:86017)
Incoming Relation(s)
3β-hydroxychola-5,20(22)-dien-24-oyl-CoA(4−) (CHEBI:86017) is conjugate base of 3β-hydroxychola-5,20(22)-dien-24-oyl-CoA (CHEBI:86296)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3β-hydroxychola-5,20(22)-dien-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
3β-hydroxychola-5,20(22)-dien-24-oyl-coenzyme AChEBI