DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-21 00:10:49 UTC
Update Date	2025-03-21 18:31:51 UTC
HMDB ID	HMDB0127801
Metabolite Identification
DeepMet ID	DMID00087958
Name	4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-sulfino-3,4-dihydro-2H-1-benzopyran-2-yl}-2-methoxybenzen-1-olate
Frequency	32.3
Structure
Chemical Formula	C₂₂H₂₄O₁₃S
Molecular Mass	528.0938
SMILES	COc1cc(C2Oc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(S(=O)O)c3CC2O)ccc1O
InChI Key	KCUBGFOVOUNRRC-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid-7-o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 3'-o-methylated flavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids acetals alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids flavan-3-ols flavonoid-7-o-glycosides glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes methoxyphenols monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides organosulfur compounds oxacyclic compounds oxanes 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 methoxyphenol monosaccharide pyran carboxylic acid sulfinic acid 1-o-glucuronide beta-hydroxy acid saccharide acetal oxane flavan-3-ol organoheterocyclic compound alcohol benzopyran methoxybenzene anisole 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 flavonoid-7-o-glycoside pyran carboxylic acid or derivatives hydroxy acid 3p-methoxyflavonoid-skeleton oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran flavonoid-7-o-glucuronide secondary alcohol 4'-hydroxyflavonoid benzenoid organooxygen compound

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