Structure Database (LMSD)

Common Name
Pongapin
Systematic Name
Synonyms
LM ID
LMPK12111562
Formula
C19H12O6
Exact Mass
Calculate m/z
336.06339
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
IGFBIJDAWSAJIF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H12O6/c1-21-19-16(20)12-3-5-13-11(6-7-22-13)18(12)25-17(19)10-2-4-14-15(8-10)24-9-23-14/h2-8H,9H2,1H3
SMILES (Click to copy)
C12OC=CC=1C1OC(C3C=CC4OCOC=4C=3)=C(OC)C(=O)C=1C=C2

Other Databases

METABOLOMICS ID
FL5F1CNF0001
PubChem CID
3083586

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 260.84
Topological Polar Surface Area 75.18
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.84
Molar Refractivity 90.47

Admin

Created at
-
Updated at
-