Structure Database (LMSD)

Common Name
Villosinol
Systematic Name
12a-Hydroxysumatrol
Synonyms
LM ID
LMPK12060041
Status
Active
Exact Mass
Calculate m/z
426.13147
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
JCJPVNDLAAXNEX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O8/c1-10(2)14-5-11-15(30-14)7-13(24)20-21(11)31-19-9-29-16-8-18(28-4)17(27-3)6-12(16)23(19,26)22(20)25/h6-8,14,19,24,26H,1,5,9H2,2-4H3
SMILES (Click to copy)
C12OC(C(C)=C)CC=1C1OC3COC4=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
PubChem CID

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 3.37
Molar Refractivity 110.24

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Updated at
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