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CHEBI:76905 - (13Z)-3-oxoicosenoyl-CoA

ChEBI IDCHEBI:76905
ChEBI Name(13Z)-3-oxoicosenoyl-CoA
Stars
ASCII Name(13Z)-3-oxoicosenoyl-CoA
DefinitionAn unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-3-oxoicosenoic acid.
Last Modified5 February 2018
SubmitterSteve
DownloadsMolfile
FormulaC41H70N7O18P3S
Net Charge0
Average Mass1074.031
Monoisotopic Mass1073.37109
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)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
InChIInChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-28,30,34-36,40,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b10-9-/t30-,34-,35-,36+,40-/m1/s1
InChIKeyYOTWNHFOPMWWQA-VNNCJAHTSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
(13Z)-3-oxoicosenoyl-CoA (CHEBI:76905) is a 11,12-saturated fatty acyl-CoA (CHEBI:85348)
(13Z)-3-oxoicosenoyl-CoA (CHEBI:76905) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
(13Z)-3-oxoicosenoyl-CoA (CHEBI:76905) is a long-chain fatty acyl-CoA (CHEBI:33184)
(13Z)-3-oxoicosenoyl-CoA (CHEBI:76905) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
(13Z)-3-oxoicosenoyl-CoA (CHEBI:76905) is conjugate acid of (13Z)-3-oxoicosenoyl-CoA(4−) (CHEBI:76559)
Incoming Relation(s)
(13Z)-3-oxoicosenoyl-CoA(4−) (CHEBI:76559) is conjugate base of (13Z)-3-oxoicosenoyl-CoA (CHEBI:76905)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(13Z)-3-oxoicos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
(13Z)-3-ketoicosenoyl-coenzyme AChEBI
(13Z)-3-ketoeicosenoyl-CoAChEBI
(13Z)-3-ketoeicosenoyl-coenzyme AChEBI
(13Z)-3-ketoicosenoyl-CoAChEBI
3-oxo-(13Z)-eicosenoyl-CoAChEBI
3-keto-(13Z)-eicosenoyl-coenzyme AChEBI