Structure Information
Structure

Compound Identification

SMILES

[Ca++].[H]OC([H])([H])C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(O[H])C([O-])=O.[H]O[C@]1([H])C([H])([H])C(O[H])(C([O-])=O)C([H])([H])[C@@]([H])(O[H])C1([H])O[H]

InChIKey

InChIKey=WMTXJJATAGXRNR-NZEJJYNNSA-L

Formula

C13H22CaO13

Mass

426.384

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Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Organic oxygen compounds

Class

Organooxygen compounds

Subclass

Alcohols and polyols

Intermediate Tree Nodes

Cyclic alcohols and derivatives - Cyclitols and derivatives

Direct Parent

Quinic acids and derivatives

Alternative Parents

Molecular Framework

Not available

Substituents

Quinic acid - Medium-chain hydroxy acid - Medium-chain fatty acid - Hydroxy fatty acid - Cyclohexanol - Beta-hydroxy acid - Fatty acyl - Fatty acid - Monosaccharide - Hydroxy acid - Tertiary alcohol - Secondary alcohol - Carboxylic acid salt - Organic calcium salt - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organic salt - Organic zwitterion - Primary alcohol - Carbonyl group - Aliphatic homomonocyclic compound

Description

This compound belongs to the class of organic compounds known as quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1.

External Descriptors

Not available

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