Structure Database (LMSD)

Common Name
Davidigenin
Systematic Name
2',4,4'-trihydroxydihydrochalcone
Synonyms
  • 1- (2,4-Dihydroxyphenyl) -3- (4-hydroxyphenyl) -1-propanone
LM ID
LMPK12120452
Formula
C15H14O4
Exact Mass
Calculate m/z
258.08921
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
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
UDGKKUWYNITJRX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2
SMILES (Click to copy)
C1(O)C=CC(C(=O)CCC2C=CC(O)=CC=2)=C(O)C=1

Other Databases

KEGG ID
C09618
CHEBI ID
27655
METABOLOMICS ID
FL1D1ANS0001
PubChem CID
442342

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 2
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 238.22
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 2.62
Molar Refractivity 70.53

Admin

Created at
-
Updated at
3rd Jun 2024