EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:137445 - 11-oxo-ETE-CoA

ChEBI IDCHEBI:137445
ChEBI Name11-oxo-ETE-CoA
Stars
DefinitionA 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 11-oxo-ETE.
Last Modified16 June 2017
SubmitterSteve
DownloadsMolfile
FormulaC41H64N7O18P3S
Net Charge0
Average Mass1067.983
Monoisotopic Mass1067.32414
SMILESCCCCC/C=C\C=C\C(=O)C/C=C\C/C=C\CCCC(=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/C41H64N7O18P3S/c1-4-5-6-7-9-12-15-18-29(49)19-16-13-10-8-11-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(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/h8-9,11-13,15-16,18,27-28,30,34-36,40,52-53H,4-7,10,14,17,19-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b11-8-,12-9-,16-13-,18-15+/t30-,34-,35-,36+,40-/m1/s1
InChIKeyAPIODADESVKQOL-UHFFRIHTSA-N
Species of MetaboliteComponentSourceComments
Homo Sapiens (ncbitaxon:9606) - PubMed (28238887)
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
11-oxo-ETE-CoA (CHEBI:137445) has functional parent 11-oxo-ETE (CHEBI:90776)
11-oxo-ETE-CoA (CHEBI:137445) has role human xenobiotic metabolite (CHEBI:76967)
11-oxo-ETE-CoA (CHEBI:137445) is a enone (CHEBI:51689)
11-oxo-ETE-CoA (CHEBI:137445) is a long-chain fatty acyl-CoA (CHEBI:33184)
11-oxo-ETE-CoA (CHEBI:137445) is a oxo-fatty acyl-CoA (CHEBI:61903)
11-oxo-ETE-CoA (CHEBI:137445) is a unsaturated fatty acyl-CoA (CHEBI:51006)
11-oxo-ETE-CoA (CHEBI:137445) is conjugate acid of 11-oxo-ETE-CoA(4−) (CHEBI:136577)
Incoming Relation(s)
11-oxo-ETE-CoA(4−) (CHEBI:136577) is conjugate base of 11-oxo-ETE-CoA (CHEBI:137445)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(5Z,8Z,12E,14Z)-11-oxoicosa-5,8,12,14-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
(5Z,8Z,12E,14Z)-11-oxoicosatetraenoyl-CoAChEBI
11-keto-ETE-CoAChEBI
Citations