3-methylfumaryl-CoA

Chemical Formula:

C₂₆H₃₅N₇O₁₉P₃S

Molecular Weight:

874.579 Daltons

Monoisotopic Mass:

879.1312523603 Daltons

SMILES:

CC(=CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=O)C([O-])=O

InChI:

1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(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

InChIKey:

UQKJYLOHHMRSFE-CBBDEUQJSA-I

Synonyms

mesaconyl-C4-CoA
(E)-3-carboxybut-2-enoyl-CoA

Databases

MetaCyc: CPD-14205

PubChem (CID): 71728462

ChEBI: 75636

Seed: cpd19588

MetaNetX: MNXM12237

KEGG: C18323