CHEBI:85504 - 2,6-dimethylheptanoyl-CoA

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ChEBI Name 2,6-dimethylheptanoyl-CoA
ChEBI ID CHEBI:85504
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C30H52N7O17P3S
Net Charge 0
Average Mass 907.75700
Monoisotopic Mass 907.23533
InChI InChI=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
InChIKey GPXWBKWDXPBLKS-LNSOOWQSSA-N
SMILES CC(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]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
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 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 conjugate acid of 2,6-dimethylheptanoyl-CoA(4−) (CHEBI:84847)
Incoming (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 Number Type Source
21852895 Reaxys Registry Number Reaxys
Last Modified
28 July 2015