EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:85939 - cis-3-octenoyl-CoA

ChEBI IDCHEBI:85939
ChEBI Namecis-3-octenoyl-CoA
Stars
ASCII Namecis-3-octenoyl-CoA
DefinitionAn unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-3-octenoic acid.
Last Modified5 February 2018
SubmitterSteve
DownloadsMolfile
FormulaC29H48N7O17P3S
Net Charge0
Average Mass891.724
Monoisotopic Mass891.20402
SMILESCCCC/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/C29H48N7O17P3S/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/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b8-7-/t18-,22-,23-,24+,28-/m1/s1
InChIKeyCSCVMTFVEARIET-IJKSGAABSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
cis-3-octenoyl-CoA (CHEBI:85939) is a medium-chain fatty acyl-CoA (CHEBI:61907)
cis-3-octenoyl-CoA (CHEBI:85939) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
cis-3-octenoyl-CoA (CHEBI:85939) is conjugate acid of cis-3-octenoyl-CoA(4−) (CHEBI:85640)
Incoming Relation(s)
cis-3-octenoyl-CoA(4−) (CHEBI:85640) is conjugate base of cis-3-octenoyl-CoA (CHEBI:85939)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(3Z)-oct-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
(3Z)-octenoyl-CoAChEBI
cis-oct-3-enoyl-CoAChEBI
cis-oct-3-enoyl-coenzyme AChEBI
(3Z)-octenoyl-coenzyme AChEBI
cis-3-octenoyl-coenzyme AChEBI
(Z)-oct-3-enoyl-CoAChEBI
Registry NumbersSources
Reaxys:11165741Reaxys