Structure Database (LMSD)

Common Name
Santin
Systematic Name
5,7-Dihydroxy-3,4',6-trimethoxyflavone
Synonyms
  • 2-(4-Methoxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-1-benzopyran-4-one
LM ID
LMPK12112861
Formula
C18H16O7
Exact Mass
Calculate m/z
344.089605
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Betula ermanii (#216992)
Magnoliopsida (#3398)
Seltene Flavonoid-Aglykone im lipophilen Exkret von Alnus glutinosa / Rare Flavonoid-aglycones in the Lipophil Excretion of Alnus glutinosa,
Z Naturforsch B, 1971

String Representations

InChiKey (Click to copy)
DWZAJFZEYZIHPO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

Wikipedia
Santin
KEGG ID
C10180
CHEBI ID
9024
METABOLOMICS ID
FL5FEANS0002
PubChem CID
5281695

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 290.59
Topological Polar Surface Area 98.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.80
Molar Refractivity 91.01

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Created at
-
Updated at
2nd Sep 2026