Structure Database (LMSD)

Common Name
Nepseudin
Systematic Name
Synonyms
LM ID
LMPK12050455
Formula
C20H18O6
Exact Mass
Calculate m/z
354.11034
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
PWEWBHDLPRFGPA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O6/c1-22-15-5-4-12(19(23-2)20(15)24-3)14-10-26-17-9-16-11(6-7-25-16)8-13(17)18(14)21/h4-9,14H,10H2,1-3H3
SMILES (Click to copy)
C12OC=CC1=CC1C(=O)C(C3=CC=C(OC)C(OC)=C3OC)COC=1C=2

Other Databases

METABOLOMICS ID
FLIB1LNF0003
PubChem CID
338491

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 314.94
Topological Polar Surface Area 67.36
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 3.72
Molar Refractivity 95.26

Admin

Created at
-
Updated at
-