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MetaCyc Compound: (S)-3-aminobutanoyl-CoA

Synonyms: L-3-aminobutanoyl-CoA, L-3-aminobutyryl-CoA

Superclasses: an estera thioestera coenzyme A-activated compound

Chemical Formula: C25H40N8O17P3S

Molecular Weight: 849.62 Daltons

Monoisotopic Molecular Weight: 853.1757972496999 Daltons

(<i>S</i>)-3-aminobutanoyl-CoA compound structure

SMILES: CC(CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)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-])=O)[N+]

InChI: InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t13-,14+,18+,19+,20-,24+/m0/s1

InChIKey: InChIKey=CCSDHAPTHIKZLY-VKBDFPRVSA-K

Unification Links: ChEBI:57366, HMDB:HMDB12248, KEGG:C05231, PubChem:45266594

Standard Gibbs Free Energy of Formation (ΔfG in kcal/mol): -442.60272Inferred by computational analysis [Latendresse13]

Reactions known to both consume and produce the compound:

L-lysine fermentation to acetate and butanoate :
(S)-5-amino-3-oxohexanoate + acetyl-CoA ↔ (S)-3-aminobutanoyl-CoA + acetoacetate
(S)-3-aminobutanoyl-CoA ↔ ammonium + crotonyl-CoA


References

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


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 Pathway Tools version 19.5 (software by SRI International) on Thu Feb 11, 2016, biocyc13.