Summary

IMPPAT Phytochemical identifier: IMPHY013798

Phytochemical name: Calcium glubionate

Synonymous chemical names:
hydrate

External chemical identifiers:
CID:25557, ChEMBL:CHEMBL2104594, FDASRS:3CF7K0SD0Q

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Chemical structure information

SMILES:
OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[Ca+2].O

InChI:
InChI=1S/C12H22O12.C6H12O7.Ca.H2O/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;7-1-2(8)3(9)4(10)5(11)6(12)13;;/h3-10,12-20H,1-2H2,(H,21,22);2-5,7-11H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,12+;2-,3-,4+,5-;;/m11../s1

InChIKey:
OKRXSXDSNLJCRS-NLOQLBMISA-L

DeepSMILES:
OC[C@H][C@H][C@@H][C@H]C=O)[O-]))O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O.OC[C@H][C@H][C@@H][C@H]C=O)[O-]))O))O))O))O.[Ca+2].O

Functional groups:
CC(=O)[O-], CO, CO[C@H](C)OC, O, [Ca+2]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Disaccharides

NP-Likeness score: 1.265

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Chemical structure download