Compound Identification
SMILES
CC1(CC(CC1\C=C/C1CC(CN2C(=O)C3=CC=CC=C3C2=O)C(C1)C=C)C=C)C(=O)OCC(O)CCl
InChIKey
InChIKey=PTIDXZKUWRKYGP-KHPPLWFESA-N
Formula
C30H36ClNO5
Mass
526.07
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Lipids and lipid-like molecules
-
Class
Fatty Acyls
-
Subclass
Fatty acid esters
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Level 5
Chloropropanol esters
- Level 6 3-MCPD monoesters
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Level 5
Chloropropanol esters
-
Subclass
Fatty acid esters
-
Class
Fatty Acyls
-
Superclass
Lipids and lipid-like molecules
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Fatty acid esters
Intermediate Tree Nodes
Chloropropanol esters
Direct Parent
3-MCPD monoesters
Alternative Parents
Phthalimides Aromatic monoterpenoids Bicyclic monoterpenoids Isoindoles N-substituted carboxylic acid imides Benzenoids Tertiary amines Secondary alcohols Amino acids and derivatives Chlorohydrins Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Alkyl chlorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phthalimide - 3-mcpd monoester - Isoindolone - Aromatic monoterpenoid - Bicyclic monoterpenoid - Monoterpenoid - Isoindole or derivatives - Isoindole - Isoindoline - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Tertiary amine - Secondary alcohol - Halohydrin - Carboxylic acid ester - Amino acid or derivatives - Chlorohydrin - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organooxygen compound - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 3-mcpd monoesters. These are compounds containing a 3-monochloropropane-1,2-diol skeleton that is esterified either at the C1 or C3 terminal carbon atom only.
External Descriptors
Not available