DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-21 00:16:12 UTC
Update Date	2025-03-21 18:34:28 UTC
HMDB ID	HMDB0127815
Metabolite Identification
DeepMet ID	DMID00100982
Name	2-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-3-hydroxy-5-sulfino-3,4-dihydro-2H-1-benzopyran-7-olate
Frequency	27.1
Structure
Chemical Formula	C₂₁H₂₂O₁₂S
Molecular Mass	498.0832
SMILES	O=C(O)C1OC(Oc2cccc(C3Oc4cc(O)cc(S(=O)O)c4CC3O)c2)C(O)C(O)C1O
InChI Key	OGWSSUFABBDGHJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 3-hydroxyflavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers beta hydroxy acids and derivatives carbonyl compounds carboxylic acids flavan-3-ols glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides organosulfur compounds oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols sulfinic acids
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid carbonyl group ether carboxylic acid glucuronic acid or derivatives 1-benzopyran flavan sulfinic acid derivative o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether organosulfur compound carboxylic acid derivative pyran carboxylic acid flavonoid-3p-o-glucuronide sulfinic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound chromane oxane flavan-3-ol organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives hydroxy acid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran 7-hydroxyflavonoid secondary alcohol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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