Structure Database (LMSD)

Common Name
Alpinumisoflavone
Systematic Name
Synonyms
LM ID
LMPK12050202
Formula
C20H16O5
Exact Mass
Calculate m/z
336.099775
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)
RQAMSFTXEFSBPK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(C3C=CC(O)=CC=3)=COC=1C=2

Other Databases

Wikipedia
Alpinumisoflavone
CHEBI ID
69746
METABOLOMICS ID
FLIAAANP0002
PubChem CID
5490139

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 292.61
Topological Polar Surface Area 81.97
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.24
Molar Refractivity 95.61

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Updated at
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