(E)-2-benzylidenesuccinyl-CoA

Chemical Formula:

C₃₂H₃₉N₇O₁₉P₃S

Molecular Weight:

950.677 Daltons

Monoisotopic Mass:

955.1625524887 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)[O-])=CC1(C=CC=CC=1))COP(=O)(OP(=O)(OCC2(C(OP([O-])(=O)[O-])C(O)C(O2)N4(C3(=C(C(N)=NC=N3)N=C4))))[O-])[O-]

InChI:

1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-12-/t20-,24-,25-,26+,30-/m1/s1

InChIKey:

CIZCKPNGZPENDV-UMUUVTGISA-I

Synonyms

E-phenylitaconyl-CoA

Databases

MetaCyc: E-PHENYLITACONYL-COA

ChEBI: 27639

HMDB: HMDB12223

PubChem (CID): 50986140

KEGG: C09818

Seed: cpd06710

MetaNetX: MNXM4923