PDB Chemical Component TRA

Ideal Model

Chemical Description

Name ACONITATE ION
Formula C6 H3 O6
Formal charge -3
Molecular weight 171.084 g/mol
Component type NON-POLYMER

Chemical features

Atom count 15
Chiral atom count 0
Bond count 14
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) (1E)-prop-1-ene-1,2,3-tricarboxylate
Systematic name (OpenEye OEToolkits) (E)-prop-1-ene-1,2,3-tricarboxylate

Chemical Descriptors

Stereo SMILES (CACTVS) [O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O
SMILES (CACTVS) [O-]C(=O)CC(=CC([O-])=O)C([O-])=O
Stereo SMILES (OpenEye) C(/C(=C\C(=O)[O-])/C(=O)[O-])C(=O)[O-]
InChI descriptor InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+/fC6H3O6/q-3
InChIKey descriptor GTZCVFVGUGFEME-JKZDDAEZDF

Status Information

Last modified 2008-10-14
Created 1999-07-08
Release status REL
Model PDB code 1ACO
Processing site EBI