Structure Database (LMSD)

HO O HO HO OH O OH O O
Common Name
4'-O-Methyldavidioside
Systematic Name
4,2'-Dihydroxy-4'-methoxydihydrochalcone 2'-glucoside
Synonyms
LM ID
LMPK12120447
Formula
C22H26O9
Exact Mass
Calculate m/z
434.157685
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
ZZYCSCHEPKHDHN-QMCAAQAGSA-N
InChi (Click to copy)
InChI=1S/C22H26O9/c1-29-14-7-8-15(16(25)9-4-12-2-5-13(24)6-3-12)17(10-14)30-22-21(28)20(27)19(26)18(11-23)31-22/h2-3,5-8,10,18-24,26-28H,4,9,11H2,1H3/t18-,19-,20+,21-,22-/m1/s1
SMILES (Click to copy)
C1(OC)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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Viburnum davidii (#237932)
Magnoliopsida (#3398)
Dihydrochalcones from Viburnum davidii and V. lantanoides,
Phytochemistry, 1977

Other Databases

CHEBI ID
179356
METABOLOMICS ID
FL1D1AGS0003
PubChem CID
42607669

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 390.91
Topological Polar Surface Area 147.98
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 2.11
Molar Refractivity 111.20

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Created at
-
Updated at
5th Jun 2024