calcium; 2-methyl-2-oxidanyl-3-oxidanylidene-icosanoate; 2-oxidanylpropane-1,2,3-tricarboxylic acid; dihydrate

Systemtic Name: calcium; 2-methyl-2-oxidanyl-3-oxidanylidene-icosanoate; 2-oxidanylpropane-1,2,3-tricarboxylic acid; dihydrate Openeye Name: calcium; citric acid; 2-hydroxy-2-methyl-3-oxo-icosanoate; dihydrate CAS Name: calcium; 2-hydroxy-2-methyl-3-oxoeicosanoate; 2-hydroxypropane-1,2,3-tricarboxylic acid; dihydrate IUPAC Name: calcium; 2-hydroxy-2-methyl-3-oxoicosanoate; 2-hydroxypropane-1,2,3-tricarboxylic acid; dihydrate Traditional Name: calcium; citric acid; 2-hydroxy-3-keto-2-methyl-arachidate; dihydrate Formula: C48H90CaO17 MolecularWeight: 979.296

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)C(C)(C(=O)[O-])O.CCCCCCCCCCCCCCCCCC(=O)C(C)(C(=O)[O-])O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O.O.[Ca+2]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)C(C)(C(=O)[O-])O.CCCCCCCCCCCCCCCCCC(=O)C(C)(C(=O)[O-])O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O.O.[Ca+2]

InChI

InChI=1S/2C21H40O4.C6H8O7.Ca.2H2O/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)21(2,25)20(23)24;7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*25H,3-18H2,1-2H3,(H,23,24);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;2*1H2/q;;;+2;;/p-2