trisodium 2-[3-carboxy-3,5-bis(oxidanyl)-5-oxidanylidene-pentanoyl]oxypropane-1,2,3-tricarboxylate dihydrate

Systemtic Name: trisodium 2-[3-carboxy-3,5-bis(oxidanyl)-5-oxidanylidene-pentanoyl]oxypropane-1,2,3-tricarboxylate dihydrate Openeye Name: trisodium 2-(3-carboxy-3,5-dihydroxy-5-oxo-pentanoyl)oxypropane-1,2,3-tricarboxylate dihydrate CAS Name: trisodium 2-(3-carboxy-3,5-dihydroxy-1,5-dioxopentoxy)propane-1,2,3-tricarboxylate dihydrate IUPAC Name: trisodium 2-(3-carboxy-3,5-dihydroxy-5-oxopentanoyl)oxypropane-1,2,3-tricarboxylate dihydrate Traditional Name: trisodium 2-(3-carboxy-3,5-dihydroxy-5-keto-pentanoyl)oxypropane-1,2,3-tricarboxylate dihydrate Formula: C12H15Na3O15 MolecularWeight: 468.20781

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Descriptors Computed from Structure

Canonical SMILES:

C(C(=O)O)C(CC(=O)OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-])(C(=O)O)O.O.O.[Na+].[Na+].[Na+]

Isomeric SMILES

C(C(=O)O)C(CC(=O)OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-])(C(=O)O)O.O.O.[Na+].[Na+].[Na+]

InChI

InChI=1S/C12H14O13.3Na.2H2O/c13-5(14)1-11(24,9(20)21)4-8(19)25-12(10(22)23,2-6(15)16)3-7(17)18;;;;;/h24H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,20,21)(H,22,23);;;;2*1H2/q;3*+1;;/p-3