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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:39:20 UTC
Update Date2025-03-25 00:46:16 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02154297
Frequency0.5
Structure
Chemical FormulaC28H30O12
Molecular Mass558.1737
SMILESCOc1cc(C=CC(=O)OC2CC(O)(C(=O)O)CC(O)C2OC(=O)C=Cc2ccc(OC)c(OC)c2)ccc1O
InChI KeyJPWFYJNMOIVIFP-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass alcohols and polyols
Direct Parent quinic acids and derivatives
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • alkyl aryl ethers
  • alpha hydroxy acids and derivatives
  • anisoles
  • carbonyl compounds
  • carboxylic acids
  • cyclohexanols
  • dimethoxybenzenes
  • enoate esters
  • fatty acid esters
  • hydrocarbon derivatives
  • hydroxycinnamic acids
  • methoxyphenols
  • organic oxides
  • phenoxy compounds
  • tertiary alcohols
  • tricarboxylic acids and derivatives
    • Substituents
  • fatty acyl
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • ether
  • carboxylic acid
  • alpha-hydroxy acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • methoxyphenol
  • tricarboxylic acid or derivatives
  • alkyl aryl ether
  • carboxylic acid derivative
  • hydroxycinnamic acid or derivatives
  • dimethoxybenzene
  • alpha,beta-unsaturated carboxylic ester
  • cinnamic acid or derivatives
  • organic oxide
  • o-dimethoxybenzene
  • enoate ester
  • cyclohexanol
  • hydroxy acid
  • methoxybenzene
  • hydroxycinnamic acid
  • aromatic homomonocyclic compound
  • fatty acid ester
  • tertiary alcohol
  • anisole
  • carboxylic acid ester
  • secondary alcohol
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • quinic acid