Structure Database (LMSD)

Common Name
Calopogoniumisoflavone B
Systematic Name
6'',6''-Dimethyl-3',4'-methylenedioxypyrano[2'',3'':7,8]isoflavone
Synonyms
LM ID
LMPK12050052
Formula
C21H16O5
Exact Mass
Calculate m/z
348.099775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
WVHJQUXAKZCXEP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H16O5/c1-21(2)8-7-13-16(26-21)6-4-14-19(22)15(10-23-20(13)14)12-3-5-17-18(9-12)25-11-24-17/h3-10H,11H2,1-2H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC=C(C3C=CC4OCOC=4C=3)C(=O)C=1C=C2

Other Databases

CHEBI ID
187552
METABOLOMICS ID
FLIA1CNP0001
PubChem CID
182342

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 297.55
Topological Polar Surface Area 64.11
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 5.56
Molar Refractivity 98.40

Admin

Created at
-
Updated at
-