Structure Database (LMSD)

O O OH OH O O O O
Common Name
Villosin
Systematic Name
Synonyms
  • 6-Hydroxysumatrol
LM ID
LMPK12060026
Formula
C23H22O8
Exact Mass
Calculate m/z
426.13147
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

String Representations

InChiKey (Click to copy)
RMAYNNFCPNGTQW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O8/c1-9(2)13-6-11-14(29-13)7-12(24)19-20(25)18-10-5-16(27-3)17(28-4)8-15(10)30-23(26)22(18)31-21(11)19/h5,7-8,13,18,22-24,26H,1,6H2,2-4H3
SMILES (Click to copy)
C12OC(C(C)=C)CC=1C1OC3C(O)OC4=C(C=C(OC)C(OC)=C4)C3C(=O)C=1C(O)=C2

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FLIFALNF0003
PubChem CID
14427376

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 372.06
Topological Polar Surface Area 109.89
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 3.59
Molar Refractivity 110.25

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Created at
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Updated at
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