DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:15:22 UTC
Update Date	2025-03-21 18:34:04 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00098976
Frequency	27.8
Structure
Chemical Formula	C₁₆H₂₁NO₁₂S
Molecular Mass	451.0784
SMILES	COC1C(C(=O)O)OC(Oc2ccc(CC(N)C(=O)O)cc2)C(OS(=O)(=O)O)C1O
InChI Key	SCQTZMGJCHVJCL-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 alkyl sulfates alpha amino acids amphetamines and derivatives carbonyl compounds carboxylic acids dialkyl ethers dicarboxylic acids and derivatives glucuronic acid derivatives hydrocarbon derivatives monoalkylamines monosaccharides o-glucuronides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenol ethers phenoxy compounds phenylpropanoic acids pyran carboxylic acids secondary alcohols sulfuric acid monoesters
Substituents	phenol ether monocyclic benzene moiety sulfuric acid monoester carbonyl group ether carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound 3-phenylpropanoic-acid o-glucuronide monosaccharide pyran carboxylic acid dialkyl ether 1-o-glucuronide saccharide organic oxide acetal alkyl sulfate organonitrogen compound alpha-amino acid organopnictogen compound oxane organoheterocyclic compound amphetamine or derivatives alcohol pyran carboxylic acid or derivatives organic sulfuric acid or derivatives oxacycle phenylalanine or derivatives organic oxygen compound pyran secondary alcohol dicarboxylic acid or derivatives sulfate-ester hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound sulfuric acid ester organooxygen compound

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