DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:59:43 UTC
Update Date	2025-03-25 00:53:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02200642
Frequency	0.5
Structure
Chemical Formula	C₁₇H₁₆O₁₁S
Molecular Mass	428.0413
SMILES	COc1ccc(C2Oc3cc(O)c(C(=O)OS(=O)(=O)O)c(O)c3CC2O)cc1O
InChI Key	OROZRTKMWRAMDC-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavans
Direct Parent	catechins
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-o-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids alkyl aryl ethers anisoles hydrocarbon derivatives methoxybenzenes methoxyphenols monocarboxylic acids and derivatives organic oxides oxacyclic compounds phenoxy compounds salicylic acid and derivatives secondary alcohols sulfuric acid monoesters vinylogous acids
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid sulfuric acid monoester ether 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid methoxyphenol alkyl aryl ether carboxylic acid derivative organic oxide aromatic heteropolycyclic compound chromane catechin organoheterocyclic compound alcohol benzopyran organic sulfuric acid or derivatives 5-hydroxyflavonoid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene 3'-hydroxyflavonoid oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound salicylic acid or derivatives anisole 7-hydroxyflavonoid secondary alcohol 4p-methoxyflavonoid-skeleton phenol hydrocarbon derivative benzenoid phenoxy compound sulfuric acid ester organooxygen compound

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