3-hydroxy-3-(methylsulfanyl)propanoyl-CoA

Chemical Formula:

C₂₅H₃₈N₇O₁₈P₃S₂

Molecular Weight:

881.653 Daltons

Monoisotopic Mass:

885.1240584924 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)SC)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/C25H42N7O18P3S2/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)54-3)10-47-53(44,45)50-52(42,43)46-9-13-19(49-51(39,40)41)18(36)24(48-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,15?,18-,19-,20+,24-/m1/s1

InChIKey:

AQFMEWZPKSMDQK-HRPHHVHRSA-J

Synonyms

3-hydroxy-3-(methylthio)propanoyl-CoA

Databases

MetaCyc: CPD-17245

ChEBI: 84995

PubChem (CID): 90659862

MetaNetX: MNXM145738

KEGG: C20968