Structure Database (LMSD)

Common Name
Isojamaicin
Systematic Name
3'-Methoxy-4',5'-methylenedioxy-6'',6''-dimethylpyrano[2'',3'':7,8]isoflavone
Synonyms
LM ID
LMPK12050061
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]
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)
FIJFZZZLQKGDMK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H18O6/c1-22(2)7-6-13-16(28-22)5-4-14-19(23)15(10-25-20(13)14)12-8-17(24-3)21-18(9-12)26-11-27-21/h4-10H,11H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC=C(C3=CC4OCOC=4C(OC)=C3)C(=O)C=1C=C2

Other Databases

METABOLOMICS ID
FLIA1GNP0001
PubChem CID
7330537

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
-