Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
twitter

MetaCyc Compound: L-3-aminobutyryl-CoA

Synonyms: 3-aminobutyryl-CoA

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

Chemical Formula: C25H40N8O17P3S

Molecular Weight: 849.62 Daltons

Monoisotopic Molecular Weight: 852.1679722176 Daltons

SMILES: CC(CC(SCCNC(CCNC(C(O)C(COP(OP(OCC1(C(OP(=O)([O-])[O-])C(C(O1)N3(C=NC2(=C(N=CN=C2N)3)))O))(=O)[O-])([O-])=O)(C)C)=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

InChIKey: InChIKey=CCSDHAPTHIKZLY-UHFFFAOYSA-K

Unification Links: ChEBI:6168 , HMDB:HMDB12248 , KEGG:C05231 , PubChem:25245204

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -442.60272 Inferred by computational analysis [Latendresse, 2013]

Reactions known to both consume and produce the compound:

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


References

Latendresse, 2013: 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 SRI International Pathway Tools version 18.5 on Sat Nov 22, 2014, BIOCYC14B.