DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-21 00:06:43 UTC
Update Date	2025-03-21 18:29:35 UTC
HMDB ID	HMDB0127802
Metabolite Identification
DeepMet ID	DMID00078311
Name	3-hydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-5-sulfino-3,4-dihydro-2H-1-benzopyran-7-olate
Frequency	37.4
Structure
Chemical Formula	C₁₆H₁₆O₁₀S₂
Molecular Mass	432.0185
SMILES	COc1cc(C2Oc3cc(O)cc(S(=O)O)c3CC2O)ccc1OS(=O)(=O)O
InChI Key	JQZKVXSMWBJUKL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	o-methylated flavonoids
Direct Parent	3'-o-methylated flavonoids
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 3-hydroxyflavonoids 7-hydroxyflavonoids alkyl aryl ethers anisoles flavan-3-ols hydrocarbon derivatives methoxybenzenes organic oxides organosulfur compounds oxacyclic compounds phenoxy compounds phenylsulfates secondary alcohols sulfinic acids sulfuric acid monoesters
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid sulfuric acid monoester ether 1-benzopyran flavan sulfinic acid derivative 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether organosulfur compound sulfinic acid phenylsulfate organic oxide aromatic heteropolycyclic compound chromane arylsulfate flavan-3-ol organoheterocyclic compound alcohol benzopyran organic sulfuric acid or derivatives methoxybenzene 3p-methoxyflavonoid-skeleton oxacycle organic oxygen compound anisole 7-hydroxyflavonoid secondary alcohol sulfate-ester hydrocarbon derivative benzenoid phenoxy compound sulfuric acid ester organooxygen compound

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