DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:51:34 UTC
Update Date	2025-03-21 18:03:07 UTC
HMDB ID	HMDB0127806
Metabolite Identification
DeepMet ID	DMID00042270
Name	2-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxyphenyl}-3-hydroxy-5-sulfino-3,4-dihydro-2H-1-benzopyran-7-olate
Frequency	80.9
Structure
Chemical Formula	C₂₁H₂₂O₁₃S
Molecular Mass	514.0781
SMILES	O=C(O)C1OC(Oc2cc(C3Oc4cc(O)cc(S(=O)O)c4CC3O)ccc2O)C(O)C(O)C1O
InChI Key	VGJTUOVZMLBUEZ-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 4'-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 carboxylic acid 1-benzopyran sulfinic acid derivative o-glucuronide monosaccharide pyran carboxylic acid flavonoid-3p-o-glucuronide sulfinic acid 1-o-glucuronide beta-hydroxy acid saccharide acetal oxane flavan-3-ol organoheterocyclic compound alcohol benzopyran 7-hydroxyflavonoid phenol hydrocarbon derivative phenoxy compound carbonyl group ether glucuronic acid or derivatives flavan 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether organosulfur compound carboxylic acid derivative organic oxide aromatic heteropolycyclic compound chromane pyran carboxylic acid or derivatives hydroxy acid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol 4'-hydroxyflavonoid benzenoid organooxygen compound

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