DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:42:17 UTC
Update Date	2025-03-21 17:59:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00020418
Frequency	198.3
Structure
Chemical Formula	C₁₈H₂₆O₄
Molecular Mass	306.1831
SMILES	Cc1c(C)c2c(c(C)c1O)CC(C)(CCCC(C)C(=O)O)O2
InChI Key	KRBSAMSYFQZTSH-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	hydroxy acids and derivatives
Subclass	medium-chain hydroxy acids and derivatives
Direct Parent	medium-chain hydroxy acids and derivatives
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	alkyl aryl ethers benzenoids carbonyl compounds carboxylic acids coumarans heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids methyl-branched fatty acids monocarboxylic acids and derivatives organic oxides oxacyclic compounds
Substituents	fatty acyl carbonyl group ether carboxylic acid methyl-branched fatty acid heterocyclic fatty acid fatty acid alkyl aryl ether carboxylic acid derivative branched fatty acid medium-chain hydroxy acid oxacycle organic oxide monocarboxylic acid or derivatives organic oxygen compound aromatic heteropolycyclic compound hydrocarbon derivative medium-chain fatty acid hydroxy fatty acid benzenoid organoheterocyclic compound coumaran organooxygen compound

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