Structure Database (LMSD)

Common Name
Pre-5-methoxydurmillone
Systematic Name
7-Hydroxy-5,6-dimethoxy-3',4'-methylenedioxy-8-prenylisoflavone
Synonyms
LM ID
LMPK12050400
Formula
C23H22O7
Exact Mass
Calculate m/z
410.136555
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)
DVGPZIMBJLTERM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O7/c1-12(2)5-7-14-20(25)23(27-4)22(26-3)18-19(24)15(10-28-21(14)18)13-6-8-16-17(9-13)30-11-29-16/h5-6,8-10,25H,7,11H2,1-4H3
SMILES (Click to copy)
C1(O)C(OC)=C(OC)C2C(=O)C(C3=CC4OCOC=4C=C3)=COC=2C=1C/C=C(/C)\C

Other Databases

METABOLOMICS ID
FLIAECNI0001
PubChem CID
14730817

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 362.09
Topological Polar Surface Area 91.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 5.32
Molar Refractivity 112.05

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Updated at
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