Structure Database (LMSD)

Common Name
Cannflavin A
Systematic Name
Synonyms
LM ID
LMPK12110794
Formula
C26H28O6
Exact Mass
Calculate m/z
436.18859
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)
MWGFICMOCSIQMV-LZYBPNLTSA-N
InChi (Click to copy)
InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3/b16-8+
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C(O)=C1C/C=C(\C)/CC/C=C(\C)/C

Other Databases

CHEBI ID
185375
METABOLOMICS ID
FL3FADNI0001
PubChem CID
10071695
Cayman ID
21970

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 414.92
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 6.72
Molar Refractivity 125.70

Admin

Created at
-
Updated at
-