Structure Database (LMSD)

Common Name
Alpinumisoflavone dimethyl ether
Systematic Name
Synonyms
LM ID
LMPK12050340
Formula
C22H20O5
Exact Mass
Calculate m/z
364.131075
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)
WRINUBCCCQLTPU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H20O5/c1-22(2)10-9-15-17(27-22)11-18-19(21(15)25-4)20(23)16(12-26-18)13-5-7-14(24-3)8-6-13/h5-12H,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(OC)C1C(=O)C(C3C=CC(OC)=CC=3)=COC=1C=2

Other Databases

CHEBI ID
187104
METABOLOMICS ID
FLIABBNP0001
PubChem CID
10384155

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 327.21
Topological Polar Surface Area 59.97
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 5.85
Molar Refractivity 105.39

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Updated at
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