Structure Database (LMSD)

Common Name
Odoratine
Systematic Name
5,6,7-Trimethoxy-3',4'-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050407
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)
FXRYTZLSNFFEHZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H16O7/c1-21-15-7-14-16(19(23-3)18(15)22-2)17(20)11(8-24-14)10-4-5-12-13(6-10)26-9-25-12/h4-8H,9H2,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=CC4OCOC=4C=3)C(=O)C=2C(OC)=C1OC

Other Databases

METABOLOMICS ID
FLIAECNS0006
PubChem CID
21723648

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

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Updated at
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