Structure Database (LMSD)

Common Name
Purpuritenin B
Systematic Name
Synonyms
LM ID
LMPK12120004
Formula
C19H16O3
Exact Mass
Calculate m/z
292.109945
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
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
NEHCUOFNXQUQDO-OUKQBFOZSA-N
InChi (Click to copy)
InChI=1S/C19H16O3/c1-13(12-14-6-4-3-5-7-14)18(20)16-8-9-17-15(10-11-22-17)19(16)21-2/h3-12H,1-2H3/b13-12+
SMILES (Click to copy)
C12OC=CC1=C(OC)C(C(=O)/C(/C)=C/C1C=CC=CC=1)=CC=2

Other Databases

METABOLOMICS ID
FL1C19NF0003
PubChem CID
42607514

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 270.09
Topological Polar Surface Area 39.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 4.73
Molar Refractivity 87.19

Admin

Created at
-
Updated at
-