Structure Database (LMSD)

OH O O HO O O
Common Name
Bavacoumestan B
Systematic Name
Synonyms
LM ID
LMPK12090006
Formula
C20H16O6
Exact Mass
Calculate m/z
352.09469
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)
PUGPPUXRVZRDGR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O6/c1-20(2,23)16-6-9-5-12-15(8-13(9)24-16)25-18-11-4-3-10(21)7-14(11)26-19(22)17(12)18/h3-5,7-8,16,21,23H,6H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(=O)C3C4C=C5CC(C(O)(C)C)OC5=CC=4OC=3C=2C=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FLIE1ANF0001
PubChem CID
5321820

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 4
Rotatable Bonds 1
Van der Waals Molecular Volume 280.78
Topological Polar Surface Area 95.11
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.95
Molar Refractivity 96.98

Admin

Created at
-
Updated at
-