Structure Database (LMSD)

Common Name
Dillenetin 7-glucoside
Systematic Name
3,5,7-Trihydroxy-3',4'-dimethoxyflavone 7-glucoside
Synonyms
LM ID
LMPK12110611
Formula
C23H24O12
Exact Mass
Calculate m/z
492.12678
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Zanthoxylum bungeanum (#328401)
Magnoliopsida (#3398)
Flavonol glucosides in pericarps of Zanthoxylum bungeanum,
Phytochemistry, 1997
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
PVZIBZZGLSJVOB-MQEWLLHDSA-N
InChi (Click to copy)
InChI=1S/C23H24O12/c1-31-12-4-3-9(5-13(12)32-2)22-20(29)18(27)16-11(25)6-10(7-14(16)34-22)33-23-21(30)19(28)17(26)15(8-24)35-23/h3-7,15,17,19,21,23-26,28-30H,8H2,1-2H3/t15-,17-,19+,21-,23-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(OC)C(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAFGS0001
PubChem CID
44258040

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 408.68
Topological Polar Surface Area 190.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.68
Molar Refractivity 121.91

Admin

Created at
-
Updated at
3rd Jun 2024