DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-21 00:06:18 UTC
Update Date	2025-03-21 18:29:25 UTC
HMDB ID	HMDB0127800
Metabolite Identification
DeepMet ID	DMID00077285
Name	3-(3,7-dihydroxy-5-sulfino-3,4-dihydro-2H-1-benzopyran-2-yl)-5-methoxybenzen-1-olate
Frequency	38.0
Structure
Chemical Formula	C₁₆H₁₆O₇S
Molecular Mass	352.0617
SMILES	COc1cc(O)cc(C2Oc3cc(O)cc(S(=O)O)c3CC2O)c1
InChI Key	JNKVNMCKOSIPSA-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 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 7-hydroxyflavonoids alkyl aryl ethers anisoles flavan-3-ols hydrocarbon derivatives methoxybenzenes methoxyphenols organic oxides organosulfur compounds oxacyclic compounds phenoxy compounds secondary alcohols sulfinic acids
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid ether 1-benzopyran flavan sulfinic acid derivative methoxyphenol 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether organosulfur compound sulfinic acid organic oxide aromatic heteropolycyclic compound chromane flavan-3-ol organoheterocyclic compound alcohol benzopyran 1-hydroxy-4-unsubstituted benzenoid methoxybenzene 3p-methoxyflavonoid-skeleton 3'-hydroxyflavonoid oxacycle organic oxygen compound anisole 7-hydroxyflavonoid secondary alcohol phenol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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