DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:05:51 UTC
Update Date	2025-03-21 18:29:11 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00076169
Frequency	38.7
Structure
Chemical Formula	C₁₀H₁₃NO₆S
Molecular Mass	275.0464
SMILES	CNC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O
InChI Key	YPKJJTFXPYJCNE-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 homomonocyclic compounds
Alternative Parents	alpha amino acids amino acids amphetamines and derivatives carbonyl compounds carboxylic acids dialkylamines hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organopnictogen compounds phenoxy compounds phenylpropanoic acids phenylsulfates sulfuric acid monoesters
Substituents	monocyclic benzene moiety sulfuric acid monoester carbonyl group carboxylic acid 3-phenylpropanoic-acid amino acid phenylsulfate organic oxide organonitrogen compound alpha-amino acid organopnictogen compound arylsulfate amphetamine or derivatives secondary aliphatic amine organic sulfuric acid or derivatives secondary amine aromatic homomonocyclic compound monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound sulfate-ester hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound sulfuric acid ester organooxygen compound amine

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