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CHEBI:79246 - 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA

Default Structure
ChEBI IDCHEBI:79246
ChEBI Name9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA
Stars
DefinitionAn acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid.
Last Modified25 November 2019
SubmitterSteve
DownloadsMolfile
FormulaC34H52N7O19P3S
Net Charge0
Average Mass987.809
Monoisotopic Mass987.22515
SMILES[H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)[C@H]2CCC(=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
InChIInChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1
InChIKeyIWNWMTZIJPUDPV-MDQHZGBLSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA (CHEBI:79246) has functional parent 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid (CHEBI:63741)
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA (CHEBI:79246) is a acyl-CoA (CHEBI:17984)
Synonyms  Source
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanooyl-CoAChEBI
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanooyl-coenzyme AChEBI
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-coenzyme AChEBI
Manual XrefsDatabases
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Citations