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CHEBI:86301 - 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA

Default Structure
ChEBI IDCHEBI:86301
ChEBI Name20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA
Stars
DefinitionA steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 20-methyl-3-oxopregna-4,17-dien-21-oic acid.
Last Modified2 July 2015
SubmitterSteve
DownloadsMolfile
FormulaC43H64N7O18P3S
Net Charge0
Average Mass1092.005
Monoisotopic Mass1091.32414
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=C(C)C(=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)CC[C@@]21[H]
InChIInChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-22,26,28-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t26-,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1
InChIKeyUCGYLLKGKGOQIG-ALDOYEBZSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA (CHEBI:86301) is a steroidal acyl-CoA (CHEBI:52135)
20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA (CHEBI:86301) is conjugate acid of 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4−) (CHEBI:86020)
Incoming Relation(s)
20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4−) (CHEBI:86020) is conjugate base of 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA (CHEBI:86301)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(20-methyl-3-oxopregna-4,17-dien-21-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
20-methyl-3-oxopregna-4,17-dien-21-oyl-coenzyme AChEBI
3-keto-20-methylpregna-4,17-dien-21-oyl-CoAChEBI
3-keto-20-methylpregna-4,17-dien-21-oyl-coenzyme AChEBI