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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:23:27 UTC
Update Date2025-03-21 18:38:04 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00118749
Frequency22.0
Structure
Chemical FormulaC18H22O10
Molecular Mass398.1213
SMILESO=C1CCC(Cc2ccc(O)c(OC3C(O)C(O)C(O)CC3(O)C(=O)O)c2)O1
InChI KeyXXGIFQSFAWWDAJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass alcohols and polyols
Direct Parent quinic acids and derivatives
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • alkyl aryl ethers
  • alpha hydroxy acids and derivatives
  • carbonyl compounds
  • carboxylic acid esters
  • carboxylic acids
  • cyclohexanols
  • dicarboxylic acids and derivatives
  • gamma butyrolactones
  • hydrocarbon derivatives
  • organic oxides
  • oxacyclic compounds
  • phenol ethers
  • phenoxy compounds
  • tertiary alcohols
  • tetrahydrofurans
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • ether
  • carboxylic acid
  • aromatic heteromonocyclic compound
  • alpha-hydroxy acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • alkyl aryl ether
  • carboxylic acid derivative
  • lactone
  • organic oxide
  • organoheterocyclic compound
  • tetrahydrofuran
  • cyclohexanol
  • hydroxy acid
  • gamma butyrolactone
  • oxacycle
  • tertiary alcohol
  • carboxylic acid ester
  • secondary alcohol
  • dicarboxylic acid or derivatives
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • quinic acid