EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:85557 - trans-3-cis-5-octadienoyl-CoA

ChEBI IDCHEBI:85557
ChEBI Nametrans-3-cis-5-octadienoyl-CoA
Stars
ASCII Nametrans-3-cis-5-octadienoyl-CoA
DefinitionA medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-3-cis-5-octadienoic acid.
Last Modified24 April 2015
SubmitterSteve
DownloadsMolfile
FormulaC29H46N7O17P3S
Net Charge0
Average Mass889.708
Monoisotopic Mass889.18837
SMILESCC/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/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-8,16-18,22-24,28,39-40H,4,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b6-5-,8-7+/t18-,22-,23-,24+,28-/m1/s1
InChIKeyXMHCCMXYCWOYHF-GRQFGQEHSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
trans-3-cis-5-octadienoyl-CoA (CHEBI:85557) is a (3E,5Z)-dienoyl-CoA (CHEBI:85559)
trans-3-cis-5-octadienoyl-CoA (CHEBI:85557) is a medium-chain fatty acyl-CoA (CHEBI:61907)
trans-3-cis-5-octadienoyl-CoA (CHEBI:85557) is a unsaturated fatty acyl-CoA (CHEBI:51006)
trans-3-cis-5-octadienoyl-CoA (CHEBI:85557) is conjugate acid of trans-3-cis-5-octadienoyl-CoA(4−) (CHEBI:85108)
Incoming Relation(s)
trans-3-cis-5-octadienoyl-CoA(4−) (CHEBI:85108) is conjugate base of trans-3-cis-5-octadienoyl-CoA (CHEBI:85557)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3E,5Z)-octa-3,5-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}
Synonyms  Source
(3E,5Z)-octadienoyl-coenzyme AChEBI
(3E,5Z)-octadienoyl-CoAChEBI
trans-3-cis-5-octadienoyl-coenzyme AChEBI