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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:25:34 UTC
Update Date2025-03-21 18:39:01 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00123634
Frequency20.8
Structure
Chemical FormulaC20H18O9S
Molecular Mass434.0672
SMILESCOc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OS(=O)(=O)O)c(O)c2)ccc1O
InChI KeyQVHUWEZLRRZDQP-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classdiarylheptanoids
Subclass linear diarylheptanoids
Direct Parent linear diarylheptanoids
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • acryloyl compounds
  • alkyl aryl ethers
  • anisoles
  • enones
  • hydrocarbon derivatives
  • hydroxycinnamic acids
  • ketones
  • methoxybenzenes
  • methoxyphenols
  • organic oxides
  • phenoxy compounds
  • phenylsulfates
  • sulfuric acid monoesters
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • carbonyl group
  • sulfuric acid monoester
  • ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • methoxyphenol
  • alkyl aryl ether
  • alpha,beta-unsaturated ketone
  • hydroxycinnamic acid or derivatives
  • ketone
  • phenylsulfate
  • cinnamic acid or derivatives
  • organic oxide
  • arylsulfate
  • enone
  • organic sulfuric acid or derivatives
  • 1-hydroxy-4-unsubstituted benzenoid
  • methoxybenzene
  • hydroxycinnamic acid
  • aromatic homomonocyclic compound
  • organic oxygen compound
  • anisole
  • linear 1,7-diphenylheptane skeleton
  • sulfate-ester
  • phenol
  • hydrocarbon derivative
  • benzenoid
  • acryloyl-group
  • phenoxy compound
  • sulfuric acid ester
  • organooxygen compound