DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:33:45 UTC
Update Date	2025-03-21 17:56:22 UTC
HMDB ID	HMDB0127904
Metabolite Identification
DeepMet ID	DMID00000880
Name	4-(3,5-dihydroxy-7-sulfino-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxybenzen-1-olate
Frequency	6419.6
Structure
Chemical Formula	C₁₆H₁₆O₇S
Molecular Mass	352.0617
SMILES	COc1cc(C2Oc3cc(S(=O)O)cc(O)c3CC2O)ccc1O
InChI Key	MSQORBNMLGVYAG-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 4'-hydroxyflavonoids 5-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 1-hydroxy-2-unsubstituted benzenoid methoxyphenol alkyl aryl ether organosulfur compound sulfinic acid organic oxide aromatic heteropolycyclic compound chromane flavan-3-ol organoheterocyclic compound alcohol benzopyran 5-hydroxyflavonoid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene 3p-methoxyflavonoid-skeleton oxacycle organic oxygen compound anisole secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

Showing information for DMID00000880