Structure Database (LMSD)

Common Name
Thonningine B
Systematic Name
Synonyms
LM ID
LMPK12160033
Status
Active
Exact Mass
Calculate m/z
408.120905
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)
JFOIHGHOZIMXTP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H20O7/c1-11(2)15-10-14-19(27-4)17-18(24)16(12-6-8-13(26-3)9-7-12)23(25)30-21(17)22(28-5)20(14)29-15/h6-10,24H,1H2,2-5H3
SMILES (Click to copy)
C12OC(C(=C)C)=CC1=C(OC)C1C(O)=C(C3C=CC(OC)=CC=3)C(=O)OC=1C=2OC

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 30
Rings 4
Aromatic Rings 4
Rotatable Bonds 5
Van der Waals Molecular Volume 348.55
Topological Polar Surface Area 91.27
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 5.87
Molar Refractivity 113.83

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Created at
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Updated at
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