DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:46:30 UTC
Update Date	2025-03-21 18:00:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00030136
Frequency	123.5
Structure
Chemical Formula	C₁₈H₂₆O₅
Molecular Mass	322.178
SMILES	Cc1c(C)c2c(c(C)c1O)OCC(C)(CCCC(C)C(=O)O)O2
InChI Key	APGIQLJPCHAKFU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	benzodioxanes
Subclass	benzo-1,4-dioxanes
Direct Parent	benzo-1,4-dioxanes
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alkyl aryl ethers benzenoids carbonyl compounds carboxylic acids heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids medium-chain hydroxy acids and derivatives methyl-branched fatty acids monocarboxylic acids and derivatives organic oxides oxacyclic compounds para dioxins
Substituents	fatty acyl carbonyl group ether carboxylic acid heterocyclic fatty acid fatty acid alkyl aryl ether carboxylic acid derivative medium-chain hydroxy acid organic oxide aromatic heteropolycyclic compound medium-chain fatty acid hydroxy fatty acid benzo-1,4-dioxane methyl-branched fatty acid branched fatty acid oxacycle monocarboxylic acid or derivatives organic oxygen compound para-dioxin hydrocarbon derivative benzenoid organooxygen compound

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