Structure Database (LMSD)

Common Name
Pseudobaptigenin methyl ether
Systematic Name
7-Methoxy-3',4'-methylenedioxyisoflavone
Synonyms
LM ID
LMPK12050058
Formula
C17H12O5
Exact Mass
Calculate m/z
296.068475
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)
PCCZMNIBWCKFBC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O5/c1-19-11-3-4-12-15(7-11)20-8-13(17(12)18)10-2-5-14-16(6-10)22-9-21-14/h2-8H,9H2,1H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=CC4OCOC=4C=3)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FLIA1CNS0006
PubChem CID
6708810

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 243.35
Topological Polar Surface Area 62.04
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.10
Molar Refractivity 80.70

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Updated at
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