itaconyl-CoA
Chemical Formula:
C26H35N7O19P3S
Molecular Weight:
874.579 Daltons
Monoisotopic Mass:
879.1312523603 Daltons
SMILES:
C=C(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/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(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/t14-,18-,19-,20+,24-/m1/s1
InChIKey:
Databases
MetaCyc:
CPD-1137
RefMet:
Itaconyl-CoA
ChEBI:
57381
MetaboLights:
MTBLC57381
HMDB:
HMDB03377
KEGG:
C00531
Seed:
cpd00416
MetaNetX:
MNXM1671
3DMET:
B04869