Compound Identification
SMILES
[Ca++].[H]OC([H])([H])C([H])(O[H])C([H])(O[H])C([H])(O[H])C([H])(O[H])C([O-])=O.[H]O[C@]1([H])C([H])([H])C(O[H])(C([O-])=O)C([H])([H])[C@@]([H])(O[H])C1([H])O[H]
InChIKey
InChIKey=WMTXJJATAGXRNR-NZEJJYNNSA-L
Formula
C13H22CaO13
Mass
426.384
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
Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Hydroxy fatty acids Cyclohexanols Beta hydroxy acids and derivatives Monosaccharides Tertiary alcohols Carboxylic acid salts Polyols Organic calcium salts Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Not available
Substituents
Quinic acid - Medium-chain hydroxy acid - Medium-chain fatty acid - Hydroxy fatty acid - Cyclohexanol - Beta-hydroxy acid - Fatty acyl - Fatty acid - Monosaccharide - Hydroxy acid - Tertiary alcohol - Secondary alcohol - Carboxylic acid salt - Organic calcium salt - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organic salt - Organic zwitterion - Primary alcohol - Carbonyl group - Aliphatic 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