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CHEBI:235537 - 2-methyl-5-isopropylhexa-2,5-dienoyl-CoA

ChEBI IDCHEBI:235537
ChEBI Name2-methyl-5-isopropylhexa-2,5-dienoyl-CoA
Stars
DefinitionA 2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dimethyl-5-methylenehept-2-enoic acid.
Last Modified3 October 2025
SubmitterAdnan
DownloadsMolfile
FormulaC31H50N7O17P3S
Net Charge0
Average Mass917.762
Monoisotopic Mass917.21967
SMILES[H]C(CC(=C)C(C)C)=C(C)C(=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/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,23-,24-,25+,29-/m1/s1
InChIKeyMPYXOYHSKAAPLW-ZXUSYNAMSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2-methyl-5-isopropylhexa-2,5-dienoyl-CoA (CHEBI:235537) has functional parent 2,6-dimethyl-5-methylenehept-2-enoic acid (CHEBI:36153)
2-methyl-5-isopropylhexa-2,5-dienoyl-CoA (CHEBI:235537) is a 2-enoyl-CoA (CHEBI:19573)
2-methyl-5-isopropylhexa-2,5-dienoyl-CoA (CHEBI:235537) is a medium-chain fatty acyl-CoA (CHEBI:61907)
2-methyl-5-isopropylhexa-2,5-dienoyl-CoA (CHEBI:235537) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
Incoming Relation(s)
cis-2-methyl-5-isopropylhexa-2,5-dienoyl-CoA (CHEBI:29714) is a 2-methyl-5-isopropylhexa-2,5-dienoyl-CoA (CHEBI:235537)
trans-2-methyl-5-isopropylhexa-2,5-dienoyl-CoA (CHEBI:29742) is a 2-methyl-5-isopropylhexa-2,5-dienoyl-CoA (CHEBI:235537)
IUPAC Name 
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadecan-17-yl} 2,6-dimethyl-5-methylidenehept-2-enethioate
Synonym  Source
2-methyl-5-isopropylhexa-2,5-dienoyl-coenzyme AChEBI