DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:46:49 UTC
Update Date	2025-03-25 00:48:58 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02171183
Frequency	0.5
Structure
Chemical Formula	C₁₈H₁₉NO₉S
Molecular Mass	425.0781
SMILES	COc1cc(C2Oc3c(OS(=O)(=O)O)ccc(NC(C)=O)c3CC2O)ccc1O
InChI Key	UNYPUBHYACRJAR-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 4'-hydroxyflavonoids acetamides alkyl aryl ethers anisoles arylsulfates carbonyl compounds carboxylic acids and derivatives flavan-3-ols hydrocarbon derivatives methoxybenzenes methoxyphenols n-acetylarylamines organic oxides organopnictogen compounds oxacyclic compounds phenoxy compounds secondary alcohols secondary carboxylic acid amides sulfuric acid monoesters
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid sulfuric acid monoester carbonyl group ether n-acetylarylamine 1-benzopyran flavan 1-hydroxy-2-unsubstituted benzenoid methoxyphenol n-arylamide alkyl aryl ether carboxylic acid derivative organic oxide aromatic heteropolycyclic compound organonitrogen compound organopnictogen compound chromane arylsulfate flavan-3-ol organoheterocyclic compound acetamide alcohol benzopyran organic sulfuric acid or derivatives carboxamide group methoxybenzene 3p-methoxyflavonoid-skeleton oxacycle secondary carboxylic acid amide organic oxygen compound anisole secondary alcohol 4'-hydroxyflavonoid sulfate-ester phenol hydrocarbon derivative benzenoid organic nitrogen compound phenoxy compound sulfuric acid ester organooxygen compound

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