Compound Identification
SMILES
COC1=CC(C=CC(=O)OC2CC(O)(CC(O)C2OS(O)(=O)=O)C(O)=O)=CC=C1O
InChIKey
InChIKey=ZXTBICIAPYUSCG-UHFFFAOYSA-N
Formula
C17H20O12S
Mass
448.4
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Organic oxygen compounds
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Class
Organooxygen compounds
-
Subclass
Alcohols and polyols
-
Level 5
Cyclic alcohols and derivatives
-
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
-
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
Cinnamic acid esters Coumaric acids and derivatives Methoxyphenols Styrenes Phenoxy compounds Anisoles Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Fatty acid esters Cyclohexanols Sulfuric acid monoesters Alkyl sulfates Alpha hydroxy acids and derivatives Dicarboxylic acids and derivatives Enoate esters Tertiary alcohols Carboxylic acids Carbonyl compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Quinic acid - Cinnamic acid or derivatives - Coumaric acid or derivatives - Hydroxycinnamic acid or derivatives - Cinnamic acid ester - Methoxyphenol - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Cyclohexanol - Fatty acid ester - Alkyl aryl ether - Phenol - Alpha-hydroxy acid - Alkyl sulfate - Dicarboxylic acid or derivatives - Sulfuric acid ester - Benzenoid - Monocyclic benzene moiety - Sulfuric acid monoester - Fatty acyl - Hydroxy acid - Sulfate-ester - Tertiary alcohol - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Organic sulfuric acid or derivatives - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Ether - Carboxylic acid - Carbonyl group - Organic oxide - Hydrocarbon derivative - 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