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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:43:15 UTC
Update Date2025-03-25 00:47:38 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02163002
Frequency0.5
Structure
Chemical FormulaC19H26O12
Molecular Mass446.1424
SMILESO=C(CCC(O)Cc1ccc(O)c(O)c1)OCOC1C(=O)OC(C(O)CO)C(O)C1O
InChI KeyTUNSLBRBRMZBCA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbohydrates and carbohydrate conjugates
Direct Parent gluconolactones
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • acetals
  • benzene and substituted derivatives
  • carbonyl compounds
  • carboxylic acid esters
  • delta valerolactones
  • dicarboxylic acids and derivatives
  • fatty acid esters
  • hydrocarbon derivatives
  • monosaccharides
  • organic oxides
  • oxacyclic compounds
  • oxanes
  • primary alcohols
  • secondary alcohols
    • Substituents
  • fatty acyl
  • monocyclic benzene moiety
  • carbonyl group
  • aromatic heteromonocyclic compound
  • delta valerolactone
  • 1-hydroxy-2-unsubstituted benzenoid
  • carboxylic acid derivative
  • lactone
  • organic oxide
  • gluconolactone
  • acetal
  • oxane
  • primary alcohol
  • delta_valerolactone
  • organoheterocyclic compound
  • alcohol
  • 1-hydroxy-4-unsubstituted benzenoid
  • oxacycle
  • fatty acid ester
  • carboxylic acid ester
  • secondary alcohol
  • dicarboxylic acid or derivatives
  • phenol
  • hydrocarbon derivative
  • benzenoid