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calcium; docosanoate; propane-1,2,3-triol

calcium; docosanoate; propane-1,2,3-triol

Systemtic Name:calcium; docosanoate; propane-1,2,3-triol
Openeye Name:calcium; docosanoate; glycerol
CAS Name:calcium; docosanoate; propane-1,2,3-triol
IUPAC Name:calcium; docosanoate; propane-1,2,3-triol
Traditional Name:calcium; behenate; glycerol
Formula: C47H94CaO7
MolecularWeight: 811.32306
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].C(C(CO)O)O.[Ca+2]


Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].C(C(CO)O)O.[Ca+2]


InChI

InChI=1S/2C22H44O2.C3H8O3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;4-1-3(6)2-5;/h2*2-21H2,1H3,(H,23,24);3-6H,1-2H2;/q;;;+2/p-2


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