Structure Database (LMSD)

Systematic Name
6,7,3'-Trimethoxy-4',5'-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050118
Formula
C19H16O7
Exact Mass
Calculate m/z
356.089605
Status
Curated
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)
BEWUEWUDIYSCEX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H16O7/c1-21-14-6-11-13(7-15(14)22-2)24-8-12(18(11)20)10-4-16(23-3)19-17(5-10)25-9-26-19/h4-8H,9H2,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=C4OCOC4=C(OC)C=3)C(=O)C=2C=C1OC

Other Databases

METABOLOMICS ID
FLIA2GNS0001
PubChem CID
23246911

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 295.53
Topological Polar Surface Area 80.50
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 4.11
Molar Refractivity 93.81

Admin

Created at
-
Updated at
-