3-oxo-5,6-didehydrosuberyl-CoA

Chemical Formula:

C₂₉H₃₉N₇O₂₀P₃S

Molecular Weight:

930.643 Daltons

Monoisotopic Mass:

935.1574671108 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CC(CC=CCC([O-])=O)=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/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/b4-3-/t17-,22-,23-,24+,28-/m1/s1

InChIKey:

IFFFDKYRRUVOFP-KIOIQADTSA-I

Synonyms

(5Z)-7-carboxy-3-oxohept-5-enoyl-CoA

Databases

MetaCyc: CPD0-2364

ChEBI: 63253

PubChem (CID): 46926111

Seed: cpd21184

MetaNetX: MNXM3852

KEGG: C19945