crotonobetainyl-CoA

Chemical Formula:

C₂₈H₄₄N₈O₁₇P₃S

Molecular Weight:

889.68 Daltons

Monoisotopic Mass:

893.2070973781 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(C=CC[N+](C)(C)C)=O)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-]

InChI:

1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/b7-6+/t17-,21-,22-,23+,27-/m1/s1

InChIKey:

WAUPBDVHJXXZGW-HXPULJKESA-K

Synonyms

(E)-4-(trimethylammonio)but-2-enoyl-CoA

Databases

MetaCyc: CROTONOBETAINYL-COA

BiGG: ctbtcoa

PubChem (CID): 49852356

ChEBI: 60933

Seed: cpd15441

MetaNetX: MNXM2363

KEGG: C20748