DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:37:37 UTC
Update Date	2025-03-25 00:45:37 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02150244
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₇NO₁₁S
Molecular Mass	395.0522
SMILES	COc1cc(OS(=O)(=O)O)ccc1NC1C(O)OC(C(=O)O)C(O)C1O
InChI Key	XQAIJSCCSDGJHA-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	delta amino acids and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,2-diols alkyl aryl ethers amino acids anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids hemiacetals hydrocarbon derivatives methoxybenzenes monocarboxylic acids and derivatives monosaccharides organic oxides organopnictogen compounds oxacyclic compounds oxanes phenoxy compounds phenylalkylamines phenylsulfates pyran carboxylic acids secondary alcohols secondary alkylarylamines sulfuric acid monoesters
Substituents	phenol ether monocyclic benzene moiety sulfuric acid monoester carbonyl group ether carboxylic acid aromatic heteromonocyclic compound amino acid monosaccharide alkyl aryl ether pyran carboxylic acid phenylsulfate beta-hydroxy acid saccharide organic oxide organonitrogen compound organopnictogen compound hemiacetal delta amino acid or derivatives arylsulfate oxane organoheterocyclic compound 1,2-diol alcohol pyran carboxylic acid or derivatives organic sulfuric acid or derivatives hydroxy acid secondary amine methoxybenzene secondary aliphatic/aromatic amine oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran anisole secondary alcohol phenylalkylamine sulfate-ester hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound sulfuric acid ester amine organooxygen compound

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