Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110790
Identification
Name: 2-amino-4-deoxyisochorismate
Description:Not Available
Structure
Thumb
Synonyms:
  • 2-amino-4-deoxyisochorismic acid
Chemical Formula: C10H11NO5
Average Molecular Weight: 225.2
Monoisotopic Molecular Weight: 225.0637224688
InChI Key: Not Available
InChI:Not Available
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(C1(C(C(C=CC=1)OC(=C)C(O)=O)N))(O)=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct Parent Dicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Amino acid
  • Amino acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic homomonocyclic compound
Molecular Framework Aliphatic homomonocyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass225.1976ChemAxon
logP0.5783ChemAxon
H-bond acceptors6ChemAxon
H-bond donors3ChemAxon
Rotatable bonds4ChemAxon
PSA109.8500ChemAxon
RO5 violations0ChemAxon
RO3 violations3ChemAxon
Refractivity53.9840ChemAxon
Atoms27ChemAxon
Rings1ChemAxon
Heavy atoms16ChemAxon
Hydrogen atoms11ChemAxon
Heteroatoms6ChemAxon
N/O atoms6ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers2ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers2ChemAxon
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:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PseudoCycCPDB-5666