calcium; 5-[(3-carboxylato-4-oxidanyl-phenyl)-(3-carboxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidanyl-benzoate

Systemtic Name: calcium; 5-[(3-carboxylato-4-oxidanyl-phenyl)-(3-carboxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidanyl-benzoate Openeye Name: calcium; 5-[(3-carboxylato-4-hydroxy-phenyl)-(3-carboxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxy-benzoate CAS Name: calcium; 5-[(3-carboxylato-4-hydroxyphenyl)-(3-carboxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-hydroxybenzoate IUPAC Name: calcium; 5-[(3-carboxylato-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoate Traditional Name: calcium; 5-[(3-carboxy-4-keto-cyclohexa-2,5-dien-1-ylidene)-(3-carboxylato-4-hydroxy-phenyl)methyl]-2-hydroxy-benzoate Formula: C66H36Ca2O27-6 MolecularWeight: 1341.13184

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)[O-])C(=O)[O-])O.C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)[O-])C(=O)[O-])O.C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)[O-])C(=O)[O-])O.[Ca].[Ca]

Isomeric SMILES

C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)[O-])C(=O)[O-])O.C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)[O-])C(=O)[O-])O.C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)[O-])C(=O)[O-])O.[Ca].[Ca]

InChI

InChI=1S/3C22H14O9.2Ca/c3*23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;/h3*1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);;/p-6