3-oxo-5,6-didehydrosuberyl-CoA semialdehyde

Chemical Formula:

C₂₉H₄₀N₇O₁₉P₃S

Molecular Weight:

915.652 Daltons

Monoisotopic Mass:

919.1625524887 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CC(CC=CC[CH]=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/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/b4-3-/t18-,22-,23-,24+,28-/m1/s1

InChIKey:

XYGQIZWAZKPGNV-ZVEAYUPDSA-J

Synonyms

(5Z)-3,8-dioxooct-5-enoyl-CoA

Databases

MetaCyc: CPDMETA-13650

PubChem (CID): 90659275

Seed: cpd21185

MetaNetX: MNXM2939

KEGG: C19946