Structure Database (LMSD)

Common Name
Davidioside
Systematic Name
4,2',4'-Trihydroxydihydrochalcone 2'-glucoside
Synonyms
LM ID
LMPK12120445
Formula
C21H24O9
Exact Mass
Calculate m/z
420.142035
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viburnum davidii (#237932)
Magnoliopsida (#3398)
The isolation of 2′,4,4′-trihydroxydihydrochalcone from Viburnum davidi,
Phytochemistry, 1969
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
XDMZEVSBCIGCMT-YMQHIKHWSA-N
InChi (Click to copy)
InChI=1S/C21H24O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-16-9-13(24)6-7-14(16)15(25)8-3-11-1-4-12(23)5-2-11/h1-2,4-7,9,17-24,26-28H,3,8,10H2/t17-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O)C=CC(C(=O)CCC2C=CC(O)=CC=2)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=1

Other Databases

METABOLOMICS ID
FL1D1AGS0001
PubChem CID
21722184

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 373.61
Topological Polar Surface Area 158.98
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 1.81
Molar Refractivity 106.31

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Created at
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Updated at
3rd Jun 2024