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ATH

Summary
Name:4-HYDROXY-ACONITATE ION
Formula:C6 H3 O7
Formal charge:-3
Formula weight:187.084 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1E,3R)-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
OpenEye OEToolkits1.5.0(E,3R)-3-hydroxyprop-1-ene-1,2,3-tricarboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-]C(=O)C(O)C(=C/C([O-])=O)\C(=O)[O-]
SMILES_CANONICALCACTVS3.341O[C@@H](C([O-])=O)\C(=C/C([O-])=O)C([O-])=O
SMILESCACTVS3.341O[CH](C([O-])=O)C(=CC([O-])=O)C([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C(=C(/[C@H](C(=O)[O-])O)\C(=O)[O-])/C(=O)[O-]
SMILESOpenEye OEToolkits1.5.0C(=C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-]
InChIInChI1.03InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/b2-1+/t4-/m1/s1
InChIKeyInChI1.03WUUVSJBKHXDKBS-ROFOPDMZSA-K

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PDB entries from 2024-08-07

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