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5785-44-4 molecular structure
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(6-hydroxy-4,8-dioxo-1,3-dioxa-2-calcacyclooctane-6-carbonyloxy)calcio 6-hydroxy-4,8-dioxo-1,3-dioxa-2-calcacyclooctane-6-carboxylate tetrahydrate

ChemBase ID: 147687
Molecular Formular: C12H18Ca3O18
Molecular Mass: 570.49452
Monoisotopic Mass: 569.93708668
SMILES and InChIs

SMILES:
C1C(=O)O[Ca]OC(=O)CC1(C(=O)O[Ca]OC(=O)C1(CC(=O)O[Ca]OC(=O)C1)O)O.O.O.O.O
Canonical SMILES:
O=C(C1(O)CC(=O)O[Ca]OC(=O)C1)O[Ca]OC(=O)C1(O)CC(=O)O[Ca]OC(=O)C1.O.O.O.O
InChI:
InChI=1S/2C6H8O7.3Ca.4H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;4*1H2/q;;3*+2;;;;/p-6
InChIKey:
LNIZKKFWMDARJV-UHFFFAOYSA-H

Cite this record

CBID:147687 http://www.chembase.cn/molecule-147687.html

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