Compound Identification
SMILES
O[C@@H]1C[C@@](C[C@@H](OC(=O)C2=C(N=NS2)C2=CC=CC=C2)[C@@H]1O)(OCCCC1=CC=C(Cl)C=C1)C(O)=O
InChIKey
InChIKey=WJKBWVYTVHLQSX-JDFHOKRYSA-N
Formula
C25H25ClN2O7S
Mass
532.99
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
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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
Chlorobenzenes Cyclohexanols Aryl chlorides Dicarboxylic acids and derivatives Thiadiazoles Heteroaromatic compounds 1,2-diols Carboxylic acid esters Azacyclic compounds Carboxylic acids Dialkyl ethers Organonitrogen compounds Organochlorides Carbonyl compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Quinic acid - Chlorobenzene - Cyclohexanol - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Heteroaromatic compound - Azole - Thiadiazole - Secondary alcohol - 1,2-diol - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - 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