DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-21 00:00:22 UTC
Update Date	2025-03-21 18:06:25 UTC
HMDB ID	HMDB0135673
Metabolite Identification
DeepMet ID	DMID00063029
Name	3,4,5-trihydroxy-6-[2-methoxy-4-(3-oxobut-1-en-1-yl)phenoxy]oxane-2-carboxylic acid
Frequency	49.1
Structure
Chemical Formula	C₁₇H₂₀O₉
Molecular Mass	368.1107
SMILES	COc1cc(C=CC(C)=O)ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	YELABBGVWPAIIX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	o-glucuronides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	acetals acryloyl compounds alkyl aryl ethers anisoles beta hydroxy acids and derivatives carboxylic acids cinnamic acids and derivatives enones glucuronic acid derivatives hydrocarbon derivatives ketones methoxybenzenes monocarboxylic acids and derivatives monosaccharides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aromatic heteromonocyclic compound o-glucuronide monosaccharide alkyl aryl ether alpha,beta-unsaturated ketone carboxylic acid derivative pyran carboxylic acid ketone 1-o-glucuronide cinnamic acid or derivatives beta-hydroxy acid organic oxide acetal oxane organoheterocyclic compound enone alcohol pyran carboxylic acid or derivatives hydroxy acid methoxybenzene oxacycle monocarboxylic acid or derivatives pyran anisole secondary alcohol hydrocarbon derivative benzenoid acryloyl-group phenoxy compound

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