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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:40:17 UTC
Update Date2025-03-25 00:46:38 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02156456
Frequency0.5
Structure
Chemical FormulaC18H24O6
Molecular Mass336.1573
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCC(C(=O)O)C(=O)O)O2
InChI KeyBJEVISBEXJLAAQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classbenzopyrans
Subclass 1-benzopyrans
Direct Parent 1-benzopyrans
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1,3-dicarbonyl compounds
  • alkyl aryl ethers
  • benzenoids
  • branched fatty acids
  • carboxylic acids
  • dicarboxylic acids and derivatives
  • heterocyclic fatty acids
  • hydrocarbon derivatives
  • hydroxy fatty acids
  • medium-chain fatty acids
  • medium-chain hydroxy acids and derivatives
  • organic oxides
  • oxacyclic compounds
    • Substituents
  • fatty acyl
  • carbonyl group
  • ether
  • carboxylic acid
  • 1-benzopyran
  • 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
  • branched fatty acid
  • oxacycle
  • organic oxygen compound
  • dicarboxylic acid or derivatives
  • hydrocarbon derivative
  • benzenoid
  • 1,3-dicarbonyl compound
  • organooxygen compound