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
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Organic oxygen compounds
-
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
-
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
Fatty acid esters Cyclohexanols Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides Carboxylic acid esters 1,2-diols Dialkyl ethers Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
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