Structure Database (LMSD)

O O OH OH O
Common Name
Prunetin
Systematic Name
5,4'-Dihydroxy-7-methoxyisoflavone
Synonyms
  • Prunusetin
LM ID
LMPK12050353
Formula
C16H12O5
Exact Mass
Calculate m/z
284.068475
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View ion mobility data

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

String Representations

InChiKey (Click to copy)
KQMVAGISDHMXJJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3=CC=C(O)C=C3)C(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

Wikipedia
Prunetin
KEGG ID
C10521
HMDB ID
HMDB0034127
CHEBI ID
8600
METABOLOMICS ID
FLIACANS0001
PubChem CID
5281804
Cayman ID
29432
GuidePharm ID
6919

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 238.41
Topological Polar Surface Area 79.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.78
Molar Refractivity 77.91

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Updated at
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