DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:05:48 UTC
Update Date	2025-03-21 18:29:09 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00076047
Frequency	38.8
Structure
Chemical Formula	C₁₈H₂₆O₅
Molecular Mass	322.178
SMILES	Cc1c(C)c2c(c(C)c1O)COC(C)(CCCC(C)C(=O)O)O2
InChI Key	UKOPUYTWXSJQHA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	benzodioxanes
Subclass	benzo-1,3-dioxanes
Direct Parent	benzo-1,3-dioxanes
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	benzenoids carbonyl compounds carboxylic acids heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids ketals medium-chain fatty acids medium-chain hydroxy acids and derivatives methyl-branched fatty acids monocarboxylic acids and derivatives organic oxides oxacyclic compounds
Substituents	fatty acyl carbonyl group carboxylic acid heterocyclic fatty acid fatty acid carboxylic acid derivative medium-chain hydroxy acid organic oxide acetal aromatic heteropolycyclic compound ketal medium-chain fatty acid hydroxy fatty acid methyl-branched fatty acid benzo-1,3-dioxane branched fatty acid oxacycle monocarboxylic acid or derivatives organic oxygen compound hydrocarbon derivative benzenoid organooxygen compound

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