Structure Database (LMSD)

Common Name
Psoralidin oxide
Systematic Name
Synonyms
LM ID
LMPK12090008
Formula
C20H16O6
Exact Mass
Calculate m/z
352.09469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
DDNQJNCZXTTZFX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O6/c1-20(2)16(26-20)6-9-5-12-15(8-13(9)22)25-19(23)17-11-4-3-10(21)7-14(11)24-18(12)17/h3-5,7-8,16,21-22H,6H2,1-2H3
SMILES (Click to copy)
C1(O)C(CC2OC2(C)C)=CC2C3OC4=CC(O)=CC=C4C=3C(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLIE1ANI0002
PubChem CID
44257529

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 280.78
Topological Polar Surface Area 96.34
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.30
Molar Refractivity 96.88

Admin

Created at
-
Updated at
-