Structure Database (LMSD)

Common Name
Isopongachromene
Systematic Name
Synonyms
LM ID
LMPK12110065
Formula
C22H18O6
Exact Mass
Calculate m/z
378.11034
Status
Active
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)
CKTFYXPCWPPHAT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H18O6/c1-22(2)7-6-13-20-14(9-19(24-3)21(13)28-22)15(23)10-17(27-20)12-4-5-16-18(8-12)26-11-25-16/h4-10H,11H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(C3C=CC4OCOC=4C=3)=CC(=O)C=1C=C2OC

Other Databases

METABOLOMICS ID
FL3F2CNP0001
PubChem CID
44257584

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 323.64
Topological Polar Surface Area 73.34
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 5.57
Molar Refractivity 104.96

Admin

Created at
-
Updated at
-