DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:01:47 UTC
Update Date	2025-03-25 00:54:17 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02205322
Frequency	0.5
Structure
Chemical Formula	C₁₅H₂₂N₂O₁₃S₂
Molecular Mass	502.0563
SMILES	NC(Cc1ccc(OC2C(COS(=O)(=O)O)OC(O)C(NS(=O)(=O)O)C2O)cc1)C(=O)O
InChI Key	JWLHDFOPFFHVNX-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	alkyl aryl ethers alkyl sulfates alpha amino acids amphetamines and derivatives carbonyl compounds carboxylic acids hemiacetals hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives monosaccharides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes phenol ethers phenoxy compounds phenylpropanoic acids secondary alcohols sulfuric acid monoamides sulfuric acid monoesters
Substituents	phenol ether monocyclic benzene moiety sulfuric acid monoester carbonyl group ether carboxylic acid aromatic heteromonocyclic compound 3-phenylpropanoic-acid monosaccharide alkyl aryl ether saccharide organic oxide alkyl sulfate organonitrogen compound alpha-amino acid organopnictogen compound hemiacetal oxane organoheterocyclic compound amphetamine or derivatives alcohol organic sulfuric acid or derivatives oxacycle monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound sulfuric acid monoamide secondary alcohol sulfate-ester hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound phenoxy compound sulfuric acid ester organooxygen compound

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