Structure Database (LMSD)

O O O OH OH O OH O O
Common Name
Villol
Systematic Name
6,12a-Dihydroxysumatrol
Synonyms
LM ID
LMPK12060043
Formula
C23H22O9
Exact Mass
Calculate m/z
442.126385
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)
CDZUQIFWCXAIFB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O9/c1-9(2)13-5-10-14(30-13)7-12(24)18-19(10)32-21-22(26)31-15-8-17(29-4)16(28-3)6-11(15)23(21,27)20(18)25/h6-8,13,21-22,24,26-27H,1,5H2,2-4H3
SMILES (Click to copy)
C12OC(C(C)=C)CC=1C1OC3C(O)OC4=C(C=C(OC)C(OC)=C4)C3(O)C(=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
FLIFHXNF0011
PubChem CID
44257414

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 380.85
Topological Polar Surface Area 130.12
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 2.69
Molar Refractivity 111.40

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Updated at
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