DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:41:42 UTC
Update Date	2025-03-21 17:59:09 UTC
HMDB ID	HMDB0125440
Metabolite Identification
DeepMet ID	DMID00019112
Name	[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid
Frequency	215.1
Structure
Chemical Formula	C₁₅H₁₂O₁₀S
Molecular Mass	384.0151
SMILES	O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1OS(=O)(=O)O
InChI Key	NCBSZRZCBJNBIZ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	sulfated flavonoids
Direct Parent	3-sulfated flavonoids
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids alkyl aryl ethers alkyl sulfates aryl alkyl ketones benzene and substituted derivatives chromones flavanonols hydrocarbon derivatives organic oxides oxacyclic compounds sulfuric acid monoesters vinylogous acids
Substituents	monocyclic benzene moiety sulfuric acid monoester ether aryl alkyl ketone 1-benzopyran flavanone flavan 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether ketone organic oxide chromone aromatic heteropolycyclic compound alkyl sulfate chromane organoheterocyclic compound benzopyran organic sulfuric acid or derivatives 3-sulfated flavonoid 5-hydroxyflavonoid flavanonol 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid oxacycle vinylogous acid organic oxygen compound 7-hydroxyflavonoid 4'-hydroxyflavonoid sulfate-ester phenol hydrocarbon derivative benzenoid sulfuric acid ester organooxygen compound aryl ketone

Showing information for DMID00019112