Record Information
Version2.0
Creation Date2012-10-10 12:15:18 -0600
Update Date2015-06-03 17:25:53 -0600
Secondary Accession Numbers
  • ECMDB23082
Identification
Name:Iminobutyrate
Description:Iminobutyrate is a short-lived, unstable intermediate that appears in the degradation or dehydration of threonine via L-threonine dehydratase. It is a tautomer of aminocrotonate, which tautomerizes to its imine form iminobutyrate.
Structure
Thumb
Synonyms:
  • Iminobutyric acid
Chemical Formula:C6H11NO2
Weight:Average: 129.157
Monoisotopic: 129.078978601
InChI Key:YPMPTULBFPFSEQ-UHFFFAOYSA-N
InChI:InChI=1S/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3
CAS number:Not Available
IUPAC Name:ethyl 3-aminobut-2-enoate
Traditional IUPAC Name:ethyl 3-aminobut-2-enoate
SMILES:CCOC(=O)C=C(C)N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomChemical entities
Super ClassOrganic compounds
ClassLipids and lipid-like molecules
Sub ClassFatty Acyls
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Enamine
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Amine
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
State:Not Available
Charge:0
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility64.6 g/LALOGPS
logP0.67ALOGPS
logP0.11ChemAxon
logS-0.3ALOGPS
pKa (Strongest Basic)4.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.26 m³·mol⁻¹ChemAxon
Polarizability13.82 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
SMPDB Pathways:Not Available
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-4900000000-26a983318cc3a6ed44cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02aj-9300000000-a0156e06433594714b10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014u-9000000000-0405e91d621a5e0e210dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-9700000000-5f0e83a84cd057e31dbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-9300000000-1f2d27866aa6ebeb0e94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o1-9000000000-a08a76d5aad716c0879fView in MoNA
References
References:
  • Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound ID95308
Kegg IDNot Available
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available

Enzymes

General function:
Translation, ribosomal structure and biogenesis
Specific function:
May have a phosphotransferase activity
Gene Name:
yjgF
Uniprot ID:
P0AF93
Molecular weight:
13612
Reactions
Iminobutyrate + H(2)O = 2-oxobutanoate + NH(3).