2-methylfumaryl-CoA

Chemical Formula:

C₂₆H₃₅N₇O₁₉P₃S

Molecular Weight:

874.579 Daltons

Monoisotopic Mass:

879.1312523603 Daltons

SMILES:

CC(C(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)=CC([O-])=O

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

InChIKey:

LVBVWNJPMXCQJE-CBBDEUQJSA-I

Synonyms

mesaconyl-C1-CoA
(E)-3-carboxy-2-methylprop-2-enoyl-CoA

Databases

MetaCyc: CPD-9408

RefMet: Mesaconyl-CoA

PubChem (CID): 71728453 11966166

HMDB: HMDB60124

ChEBI: 75635

KEGG: C06028

Seed: cpd03589

MetaNetX: MNXM2693