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CHEBI:28002 - (3Z,6Z)-dodecadienoyl-CoA

ChEBI IDCHEBI:28002
ChEBI Name(3Z,6Z)-dodecadienoyl-CoA
Stars
ASCII Name(3Z,6Z)-dodecadienoyl-CoA
DefinitionA medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-dodeca-3,6-dienoic acid.
Secondary ChEBI IDsCHEBI:10450, CHEBI:23257
Last Modified27 January 2016
DownloadsMolfile
FormulaC33H54N7O17P3S
Net Charge0
Average Mass945.816
Monoisotopic Mass945.25097
SMILESCCCCC/C=C\C/C=C\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/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,12-11-/t22-,26-,27-,28+,32-/m1/s1
InChIKeyKEPSPLQXVPROMK-ASJCJLDXSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
(3Z,6Z)-dodecadienoyl-CoA (CHEBI:28002) has functional parent cis,cis-dodeca-3,6-dienoic acid (CHEBI:37210)
(3Z,6Z)-dodecadienoyl-CoA (CHEBI:28002) has functional parent coenzyme A (CHEBI:15346)
(3Z,6Z)-dodecadienoyl-CoA (CHEBI:28002) has role human metabolite (CHEBI:77746)
(3Z,6Z)-dodecadienoyl-CoA (CHEBI:28002) has role mouse metabolite (CHEBI:75771)
(3Z,6Z)-dodecadienoyl-CoA (CHEBI:28002) is a medium-chain fatty acyl-CoA (CHEBI:61907)
(3Z,6Z)-dodecadienoyl-CoA (CHEBI:28002) is a unsaturated fatty acyl-CoA (CHEBI:51006)
(3Z,6Z)-dodecadienoyl-CoA (CHEBI:28002) is conjugate acid of (3Z,6Z)-dodecadienoyl-CoA(4−) (CHEBI:78550)
Incoming Relation(s)
(3Z,6Z)-dodecadienoyl-CoA(4−) (CHEBI:78550) is conjugate base of (3Z,6Z)-dodecadienoyl-CoA (CHEBI:28002)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z,6Z)-dodeca-3,6-dienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
cis,cis-3,6-Dodecadienoyl-CoAKEGG COMPOUND
cis,cis-3,6-dodecadienoyl-coenzyme AChEBI
cis,cis-dodeca-3,6-dienoyl-coenzyme AChEBI
(3Z,6Z)-dodecadienoyl-CoA(4−)cis,cis-dodeca-3,6-dienoyl-coenzyme AChEBI
cis,cis-dodeca-3,6-dienoyl-CoAChEBI
Manual XrefsDatabases
C05280KEGG COMPOUND
HMDB0003952HMDB