Structure Database (LMSD)

Common Name
Pinocembrin 7-O-benzoate
Systematic Name
Synonyms
LM ID
LMPK12140221
Formula
C22H16O5
Exact Mass
Calculate m/z
360.099775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
FQYXLHNQZRKBPK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H16O5/c23-17-11-16(26-22(25)15-9-5-2-6-10-15)12-20-21(17)18(24)13-19(27-20)14-7-3-1-4-8-14/h1-12,19,23H,13H2
SMILES (Click to copy)
C1C(OC(C2=CC=CC=C2)=O)=CC2OC(C3C=CC=CC=3)CC(=O)C=2C=1O

Other Databases

CHEBI ID
169416
METABOLOMICS ID
FL2FA9NS0008
PubChem CID
42607888

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 321.93
Topological Polar Surface Area 74.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.32
Molar Refractivity 98.27

Admin

Created at
-
Updated at
-