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

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ChEBI Name 3,4,4-trimethylhepta-2,5-dienoyl-CoA
ChEBI ID CHEBI:23608
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C31H48N7O19P3S
Net Charge 0
Average Mass 947.73588
Monoisotopic Mass 947.19385
InChI InChI=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
InChIKey DEQKKPDRDCEPQL-VEUYLGJJSA-N
SMILES CC(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)(C)C=CC(O)=O
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
3,4,4-trimethylhepta-2,5-dienoyl-coenzyme A ChEBI
Δ2,5-3,4,4-trimethylpimeloyl-CoA ChEBI
Δ2,5-3,4,4-trimethylpimeloyl-coenzyme A ChEBI
delta2,5-3,4,4-trimethylpimelyl-CoA UM-BBD
Manual Xref Database
c0412 UM-BBD
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Last Modified
09 December 2015