Structure Database (LMSD)

O OH O HO O
Common Name
Psoralidin
Systematic Name
3,9-Dihydroxy-2-prenylcoumestan
Synonyms
LM ID
LMPK12090007
Formula
C20H16O5
Exact Mass
Calculate m/z
336.099775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

String Representations

InChiKey (Click to copy)
YABIJLLNNFURIJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(=O)C3C4C=CC(O)=CC=4OC=3C=2C=C1C/C=C(/C)\C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

KEGG ID
C10523
HMDB ID
HMDB0034050
CHEBI ID
8616
METABOLOMICS ID
FLIE1ANI0001
PubChem CID
5281806
Cayman ID
15119

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 281.71
Topological Polar Surface Area 83.81
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.51
Molar Refractivity 96.33

Admin

Created at
-
Updated at
-