Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:10:55 UTC
Update Date2024-04-30 20:37:12 UTC
Metabolite IDMMDBc0048815
Metabolite Identification
Common NameMesaconyl-CoA
Descriptionmesaconyl-CoA(5-), also known as 2-methylfumaryl-CoA, belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Based on a literature review a small amount of articles have been published on mesaconyl-CoA(5-).
Structure
Synonyms
ValueSource
2-Methylfumaroyl-CoA(5-)ChEBI
2-Methylfumaroyl-coenzyme A(5-)ChEBI
2-Methylfumaryl-CoAChEBI
Mesaconyl-coenzyme A(5-)ChEBI
Molecular FormulaC26H35N7O19P3S
Average Mass874.58
Monoisotopic Mass874.094872003
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C(=C(/[H])C([O-])=O)\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C(N=C([H])N=C23)N([H])[H])[C@]([H])(O[H])[C@]1([H])OP([O-])([O-])=O
InChI Identifier
InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b13-8+/t14-,18-,19-,20+,24-/m1/s1
InChI KeyLVBVWNJPMXCQJE-CBBDEUQJSA-I