DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:43:53 UTC
Update Date	2025-03-21 17:59:55 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00024012
Frequency	162.7
Structure
Chemical Formula	C₉H₁₀N₂O₈S
Molecular Mass	306.0158
SMILES	NC(Cc1ccc(OS(=O)(=O)O)c([N+](=O)[O-])c1)C(=O)O
InChI Key	BCADMHAWEZWEJR-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 amphetamines and derivatives carbonyl compounds carboxylic acids hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives nitroaromatic compounds nitrobenzenes organic oxides organic oxoanionic compounds organic oxoazanium compounds organonitrogen compounds organopnictogen compounds phenoxy compounds phenylpropanoic acids phenylsulfates propargyl-type 1,3-dipolar organic compounds sulfuric acid monoesters
Substituents	monocyclic benzene moiety sulfuric acid monoester carbonyl group carboxylic acid 3-phenylpropanoic-acid allyl-type 1,3-dipolar organic compound organic nitro compound propargyl-type 1,3-dipolar organic compound phenylsulfate organic oxide c-nitro compound organonitrogen compound alpha-amino acid organopnictogen compound arylsulfate organic oxoazanium amphetamine or derivatives nitrobenzene nitroaromatic compound organic sulfuric acid or derivatives organic 1,3-dipolar compound aromatic homomonocyclic compound monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound sulfate-ester hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound sulfuric acid ester organooxygen compound organic hyponitrite

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