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MetaCyc Compound: (S)-benzylsuccinyl-CoA

Superclasses: an aromatic compound
an ester a thioester a coenzyme A-activated compound

Chemical Formula: C32H41N7O19P3S

Molecular Weight: 952.69 Daltons

Monoisotopic Molecular Weight: 957.1782025529 Daltons

(<i>S</i>)-benzylsuccinyl-CoA compound structure

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: InChI=1S/C32H46N7O19P3S/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/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(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/t19-,20+,24+,25+,26-,30+/m0/s1

InChIKey: InChIKey=KIRGTNPWUTXDFF-PNPVFPMQSA-I

Unification Links: PubChem:50986130

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -477.3046 Inferred by computational analysis [Latendresse13]

Enzymes inhibited by (S)-benzylsuccinyl-CoA, sorted by the type of inhibition, are:

Inhibitor (Mechanism unknown) of: benzylsuccinyl-CoA dehydrogenase [Leutwein02]


References

Latendresse13: Latendresse M. (2013). "Computing Gibbs Free Energy of Compounds and Reactions in MetaCyc."

Leutwein02: Leutwein C, Heider J (2002). "(R)-Benzylsuccinyl-CoA dehydrogenase of Thauera aromatica, an enzyme of the anaerobic toluene catabolic pathway." Arch Microbiol 178(6);517-24. PMID: 12420174


Report Errors or Provide Feedback
Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
Page generated by SRI International Pathway Tools version 19.0 on Mon Aug 31, 2015, biocyc13.