DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:07:51 UTC
Update Date	2025-03-25 00:56:36 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02219486
Frequency	0.5
Structure
Chemical Formula	C₁₉H₂₂O₁₂
Molecular Mass	442.1111
SMILES	COc1cc(C=CC(=O)OC2CC(O)(C(=O)O)OC(C(O)C(O)C=O)C2O)ccc1O
InChI Key	MRVWFDWBIKLUGW-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	c-glucuronides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alkyl aryl ethers alpha hydroxy acids and derivatives alpha-hydroxyaldehydes anisoles beta-hydroxy aldehydes carboxylic acids dicarboxylic acids and derivatives enoate esters fatty acid esters hemiacetals hydrocarbon derivatives hydroxycinnamic acids methoxybenzenes methoxyphenols monosaccharides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	fatty acyl phenol ether monocyclic benzene moiety carbonyl group beta-hydroxy aldehyde ether carboxylic acid aromatic heteromonocyclic compound alpha-hydroxy acid 1-hydroxy-2-unsubstituted benzenoid methoxyphenol monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid hydroxycinnamic acid or derivatives alpha,beta-unsaturated carboxylic ester cinnamic acid or derivatives organic oxide alpha-hydroxyaldehyde hemiacetal oxane organoheterocyclic compound enoate ester c-glucuronide alcohol pyran carboxylic acid or derivatives aldehyde hydroxy acid methoxybenzene hydroxycinnamic acid oxacycle fatty acid ester pyran anisole carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid phenoxy compound

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