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CHEBI:85504 - 2,6-dimethylheptanoyl-CoA

ChEBI IDCHEBI:85504
ChEBI Name2,6-dimethylheptanoyl-CoA
Stars
DefinitionA medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dimethylheptanoic acid.
Last Modified7 June 2024
SubmitterSteve
DownloadsMolfile
FormulaC30H52N7O17P3S
Net Charge0
Average Mass907.767
Monoisotopic Mass907.23532
SMILESCC(C)CCCC(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/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t18?,19-,22-,23-,24+,28-/m1/s1
InChIKeyGPXWBKWDXPBLKS-LNSOOWQSSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2,6-dimethylheptanoyl-CoA (CHEBI:85504) is a medium-chain fatty acyl-CoA (CHEBI:61907)
2,6-dimethylheptanoyl-CoA (CHEBI:85504) is a multi-methyl-branched fatty acyl-CoA (CHEBI:18100)
2,6-dimethylheptanoyl-CoA (CHEBI:85504) is a saturated fatty acyl-CoA (CHEBI:231546)
2,6-dimethylheptanoyl-CoA (CHEBI:85504) is conjugate acid of 2,6-dimethylheptanoyl-CoA(4−) (CHEBI:84847)
Incoming Relation(s)
(2R)-2,6-dimethylheptanoyl-CoA (CHEBI:87181) is a 2,6-dimethylheptanoyl-CoA (CHEBI:85504)
(2S)-2,6-dimethylheptanoyl-CoA (CHEBI:87182) is a 2,6-dimethylheptanoyl-CoA (CHEBI:85504)
2,6-dimethylheptanoyl-CoA(4−) (CHEBI:84847) is conjugate base of 2,6-dimethylheptanoyl-CoA (CHEBI:85504)
Registry NumbersSources
Reaxys:21852895Reaxys