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Structure Information
Structure

Compound Identification

SMILES

O[C@@H]1C[C@@](C[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H]1O)(OCC1=CC=CS1)C(O)=O

InChIKey

InChIKey=LDBBJCJWSXCQHE-VUCUQBFBSA-N

Formula

C21H22O8S

Mass

434.46

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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 heteromonocyclic compounds

Substituents

Coumaric acid ester - Quinic acid - Cinnamic acid or derivatives - Coumaric acid or derivatives - Hydroxycinnamic acid or derivatives - Cinnamic acid ester - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acid ester - Cyclohexanol - Benzenoid - Fatty acyl - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Heteroaromatic compound - Thiophene - Secondary alcohol - Carboxylic acid ester - 1,2-diol - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Dialkyl ether - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic 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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