DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:52:38 UTC
Update Date	2025-03-21 18:03:32 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00044900
Frequency	75.2
Structure
Chemical Formula	C₁₅H₁₈ClNO₉
Molecular Mass	391.067
SMILES	NC(Cc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(Cl)c1)C(=O)O
InChI Key	PFNOFMJGBOGSFS-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	phenylalanine and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	acetals alpha amino acids amphetamines and derivatives aryl chlorides beta hydroxy acids and derivatives carbonyl compounds carboxylic acids chlorobenzenes dicarboxylic acids and derivatives glucuronic acid derivatives hydrocarbon derivatives monoalkylamines monosaccharides o-glucuronides organic oxides organochlorides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenol ethers phenoxy compounds phenylpropanoic acids pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound 3-phenylpropanoic-acid organochloride o-glucuronide monosaccharide organohalogen compound pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal organonitrogen compound alpha-amino acid organopnictogen compound oxane organoheterocyclic compound amphetamine or derivatives aryl chloride chlorobenzene alcohol pyran carboxylic acid or derivatives hydroxy acid aryl halide oxacycle phenylalanine or derivatives organic oxygen compound pyran secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound halobenzene phenoxy compound organooxygen compound

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