Structure Information
Structure

Compound Identification

SMILES

CC(C)CCC(=O)O[C@@H]1C[C@](C[C@@H](O)[C@H]1O)(OCCCC1=CC=C(Cl)C=C1)C(O)=O

InChIKey

InChIKey=RNBMFBFCGYJGTL-DBQGFPOUSA-N

Formula

C22H31ClO7

Mass

442.93

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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

Aromatic homomonocyclic compounds

Substituents

Quinic acid - Chlorobenzene - Cyclohexanol - Fatty acid ester - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Benzenoid - Carboxylic acid ester - 1,2-diol - Secondary alcohol - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organohalogen compound - Organochloride - Aromatic 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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