DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:16:21 UTC
Update Date	2025-03-25 00:59:40 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02238605
Frequency	0.5
Structure
Chemical Formula	C₁₉H₁₆O₁₄S
Molecular Mass	500.0261
SMILES	O=C(O)C1OC(Oc2ccc3c(c2)oc(=O)c2cc(O)cc(OS(=O)(=O)O)c23)C(O)C(O)C1O
InChI Key	PDYWEEXIZLCFRV-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 2-benzopyrans acetals arylsulfates beta hydroxy acids and derivatives carbonyl compounds carboxylic acids coumarins and derivatives glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives isocoumarins and derivatives lactones monocarboxylic acids and derivatives monosaccharides organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids pyranones and derivatives secondary alcohols sulfuric acid monoesters
Substituents	phenol ether sulfuric acid monoester carbonyl group carboxylic acid 1-benzopyran o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative pyran carboxylic acid lactone 1-o-glucuronide beta-hydroxy acid organic oxide acetal aromatic heteropolycyclic compound pyranone arylsulfate oxane organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives organic sulfuric acid or derivatives heteroaromatic compound hydroxy acid isocoumarin coumarin oxacycle monocarboxylic acid or derivatives pyran 2-benzopyran secondary alcohol sulfate-ester hydrocarbon derivative benzenoid sulfuric acid ester

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