Structure Database (LMSD)

Common Name
Cannflavin B
Systematic Name
Synonyms
  • 6-Prenylchrysoeriol
LM ID
LMPK12110795
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
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)
IXCUTZUASDSIJO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-11(2)4-6-13-15(23)9-19-20(21(13)25)16(24)10-17(27-19)12-5-7-14(22)18(8-12)26-3/h4-5,7-10,22-23,25H,6H2,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C(O)=C1C/C=C(\C)/C

Other Databases

METABOLOMICS ID
FL3FADNI0002
PubChem CID
403815

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 331.06
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.99
Molar Refractivity 102.71

Admin

Created at
-
Updated at
-