methylacrylyl-CoA

Chemical Formula:

C₂₅H₃₆N₇O₁₇P₃S

Molecular Weight:

831.577 Daltons

Monoisotopic Mass:

835.1414231161 Daltons

SMILES:

C=C(C(=O)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-])C

InChI:

1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1

InChIKey:

NPALUEYCDZWBOV-NDZSKPAWSA-J

Synonyms

methacrylyl-CoA
2-methylprop-2-enoyl-CoA
methacrylyl-coenzyme A

Databases

MetaCyc: METHACRYLYL-COA

RefMet: Methacrylyl-CoA

PubChem (CID): 53262325 165390

HMDB: HMDB01011

ChEBI: 62500

KEGG: C03460

CAS: 6008-91-9

Reactome: 70858

Seed: cpd02187

MetaNetX: MNXM947