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CHEBI:23608 - 3,4,4-trimethylhepta-2,5-dienoyl-CoA

ChEBI IDCHEBI:23608
ChEBI Name3,4,4-trimethylhepta-2,5-dienoyl-CoA
Stars
DefinitionA multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,4,4-trimethylhepta-2,5-dienoic acid.
Last Modified9 December 2015
DownloadsMolfile
FormulaC31H48N7O19P3S
Net Charge0
Average Mass947.744
Monoisotopic Mass947.19385
SMILESCC(=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)C(C)(C)C=CC(=O)O
InChIInChI=1S/C31H48N7O19P3S/c1-17(30(2,3)8-6-20(40)41)12-21(42)61-11-10-33-19(39)7-9-34-28(45)25(44)31(4,5)14-54-60(51,52)57-59(49,50)53-13-18-24(56-58(46,47)48)23(43)29(55-18)38-16-37-22-26(32)35-15-36-27(22)38/h6,8,12,15-16,18,23-25,29,43-44H,7,9-11,13-14H2,1-5H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18-,23-,24-,25+,29-/m1/s1
InChIKeyDEQKKPDRDCEPQL-VEUYLGJJSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3,4,4-trimethylhepta-2,5-dienoyl-CoA (CHEBI:23608) has functional parent coenzyme A (CHEBI:15346)
3,4,4-trimethylhepta-2,5-dienoyl-CoA (CHEBI:23608) is a multi-methyl-branched fatty acyl-CoA (CHEBI:18100)
3,4,4-trimethylhepta-2,5-dienoyl-CoA (CHEBI:23608) is a unsaturated fatty acyl-CoA (CHEBI:51006)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,4,4-trimethylhepta-2,5-dien-1-yl)sulfanyl]ethyl}amino)propyl]amino}butyl]dihydrogen diphosphate}
Synonyms  Source
delta2,5-3,4,4-trimethylpimelyl-CoAUM-BBD
Δ2,5-3,4,4-trimethylpimeloyl-CoAChEBI
Δ2,5-3,4,4-trimethylpimeloyl-coenzyme AChEBI
3,4,4-trimethylhepta-2,5-dienoyl-coenzyme AChEBI
Manual XrefsDatabases
c0412UM-BBD