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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 14:37:47 UTC
Update Date2025-03-25 00:45:41 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02150653
Frequency0.5
Structure
Chemical FormulaC21H22O8S
Molecular Mass434.1035
SMILESCOc1cc(CC2CCC(=O)O2)ccc1C1Oc2cc(S(=O)O)cc(O)c2CC1O
InChI KeyHINFOHXSJPGIPL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassphenylpropanoids and polyketides
Classflavonoids
Subclass o-methylated flavonoids
Direct Parent 2'-o-methylated flavonoids
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • 1-benzopyrans
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • 3-hydroxyflavonoids
  • 5-hydroxyflavonoids
  • alkyl aryl ethers
  • anisoles
  • carbonyl compounds
  • carboxylic acid esters
  • flavan-3-ols
  • gamma butyrolactones
  • hydrocarbon derivatives
  • methoxybenzenes
  • monocarboxylic acids and derivatives
  • organic oxides
  • organosulfur compounds
  • oxacyclic compounds
  • phenoxy compounds
  • secondary alcohols
  • sulfinic acids
  • tetrahydrofurans
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • 3-hydroxyflavonoid
  • carbonyl group
  • ether
  • 1-benzopyran
  • flavan
  • sulfinic acid derivative
  • 1-hydroxy-2-unsubstituted benzenoid
  • alkyl aryl ether
  • organosulfur compound
  • carboxylic acid derivative
  • sulfinic acid
  • lactone
  • organic oxide
  • aromatic heteropolycyclic compound
  • chromane
  • flavan-3-ol
  • 2p-methoxyflavonoid-skeleton
  • organoheterocyclic compound
  • alcohol
  • benzopyran
  • tetrahydrofuran
  • 5-hydroxyflavonoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • methoxybenzene
  • gamma butyrolactone
  • oxacycle
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • anisole
  • carboxylic acid ester
  • secondary alcohol
  • hydrocarbon derivative
  • benzenoid
  • phenoxy compound
  • organooxygen compound