EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:74127 - (13Z)-3-oxodocosenoyl-CoA

ChEBI IDCHEBI:74127
ChEBI Name(13Z)-3-oxodocosenoyl-CoA
Stars
ASCII Name(13Z)-3-oxodocosenoyl-CoA
DefinitionA 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-3-oxodocosenoic acid.
Last Modified5 February 2018
SubmitterSteve
DownloadsMolfile
FormulaC43H74N7O18P3S
Net Charge0
Average Mass1102.085
Monoisotopic Mass1101.40239
SMILESCCCCCCCC/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/C43H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-30,32,36-38,42,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b12-11-/t32-,36-,37-,38+,42-/m1/s1
InChIKeyTWKFVJBYYSLPHE-SPZFTOIUSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
(13Z)-3-oxodocosenoyl-CoA (CHEBI:74127) is a 11,12-saturated fatty acyl-CoA (CHEBI:85348)
(13Z)-3-oxodocosenoyl-CoA (CHEBI:74127) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
(13Z)-3-oxodocosenoyl-CoA (CHEBI:74127) is a long-chain fatty acyl-CoA (CHEBI:33184)
(13Z)-3-oxodocosenoyl-CoA (CHEBI:74127) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
(13Z)-3-oxodocosenoyl-CoA (CHEBI:74127) is conjugate acid of (13Z)-3-oxodocosenoyl-CoA(4−) (CHEBI:74070)
Incoming Relation(s)
(13Z)-3-oxodocosenoyl-CoA(4−) (CHEBI:74070) is conjugate base of (13Z)-3-oxodocosenoyl-CoA (CHEBI:74127)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(13Z)-3-oxodocos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
(13Z)-3-ketodocosenoyl-CoAChEBI
(13Z)-3-ketodocosenoyl-coenzyme AChEBI
(13Z)-3-oxodocosenoyl-coenzyme AChEBI