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
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organic oxygen compounds
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Class
Organooxygen compounds
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Subclass
Alcohols and polyols
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Level 5
Cyclic alcohols and derivatives
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Level 6
Cyclitols and derivatives
- Level 7 Quinic acids and derivatives
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Level 6
Cyclitols and derivatives
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Level 5
Cyclic alcohols and derivatives
-
Subclass
Alcohols and polyols
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Class
Organooxygen compounds
-
Superclass
Organic oxygen compounds
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
Coumaric acid esters Cinnamic acid esters Coumaric acids and derivatives Styrenes 1-hydroxy-2-unsubstituted benzenoids Fatty acid esters Cyclohexanols Dicarboxylic acids and derivatives Thiophenes Heteroaromatic compounds Enoate esters 1,2-diols Carboxylic acids Dialkyl ethers Hydrocarbon derivatives Organic oxides Carbonyl compounds
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