Structure Database (LMSD)

Common Name
Bavachromanol
Systematic Name
Synonyms
LM ID
LMPK12120078
Formula
C20H20O5
Exact Mass
Calculate m/z
340.131075
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
Cullen corylifolium (#429560)
Magnoliopsida (#3398)
Bavachromanol: A new chalcone from the seeds of Psoralea corylifolia,
Phytochemistry, 1980
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
UGEVDAKDRYGXKU-WEVVVXLNSA-N
InChi (Click to copy)
InChI=1S/C20H20O5/c1-20(2)18(24)11-15-17(23)10-8-14(19(15)25-20)16(22)9-5-12-3-6-13(21)7-4-12/h3-10,18,21,23-24H,11H2,1-2H3/b9-5+
SMILES (Click to copy)
C1=CC(O)=CC=C1/C=C/C(=O)C1C2OC(C)(C)C(O)CC=2C(O)=CC=1

Other Databases

METABOLOMICS ID
FL1C1ANP0003
PubChem CID
5321790

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 318.51
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.64
Molar Refractivity 95.02

Admin

Created at
-
Updated at
29th Dec 2020