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

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ChEBI Name 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA
ChEBI ID CHEBI:86301
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C43H64N7O18P3S
Net Charge 0
Average Mass 1091.99100
Monoisotopic Mass 1091.32414
InChI InChI=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
InChIKey UCGYLLKGKGOQIG-ALDOYEBZSA-N
SMILES CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
20-methyl-3-oxopregna-4,17-dien-21-oyl-coenzyme A ChEBI
3-keto-20-methylpregna-4,17-dien-21-oyl-CoA ChEBI
3-keto-20-methylpregna-4,17-dien-21-oyl-coenzyme A ChEBI
Last Modified
02 July 2015