Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110094
Identification
Name: (2S)-2-amino-3-oxo-4-phosphonooxybutanoate
Description:Not Available
Structure
Thumb
Synonyms:
  • 2-amino-3-oxo-4-phosphonooxybutyrate
  • L-2-amino-3-oxo-4-phosphonooxybutyrate
Chemical Formula: C4H6NO7P
Average Molecular Weight: 214.0116631588
Monoisotopic Molecular Weight: 214.0116631588
InChI Key: LMKSRFWSQAKTOE-VKHMYHEASA-L
InChI: InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t3-/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(=O)([O-])C([N+])C(=O)COP(=O)([O-])[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct Parent Alpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Beta-keto acid
  • Short-chain keto acid
  • Keto acid
  • Alkyl phosphate
  • 1,3-dicarbonyl compound
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Carboxylic acid salt
  • Ketone
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass211.0667ChemAxon
logP-2.1195ChemAxon
H-bond acceptors8ChemAxon
H-bond donors2ChemAxon
Rotatable bonds5ChemAxon
PSA162.6200ChemAxon
RO5 violations0ChemAxon
RO3 violations3ChemAxon
Refractivity34.6187ChemAxon
Atoms19ChemAxon
Rings0ChemAxon
Heavy atoms13ChemAxon
Hydrogen atoms6ChemAxon
Heteroatoms9ChemAxon
N/O atoms8ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers1ChemAxon
R/S chiral centers1ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
  • pyridoxal 5'-phosphate biosynthesis IPYRIDOXSYN-PWY
  • superpathway of pyridoxal 5'-phosphate biosynthesis and salvagePWY0-845
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PseudoCyc2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE