Structure Database (LMSD)

Common Name
Neobanone
Systematic Name
Synonyms
  • 12a-Methoxyerosone
LM ID
LMPK12060036
Status
Active
Exact Mass
Calculate m/z
382.105255
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)
DGLSPEHHYIIOPE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O7/c1-23-17-7-13-16(9-18(17)24-2)27-10-19-21(13,25-3)20(22)12-6-11-4-5-26-14(11)8-15(12)28-19/h4-9,19H,10H2,1-3H3
SMILES (Click to copy)
C12OC=CC1=CC1C(=O)C3(OC)C4=C(OCC3OC=1C=2)C=C(OC)C(OC)=C4

References

Taxonomy Information

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

Other Databases

CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 328.67
Topological Polar Surface Area 78.66
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 3.52
Molar Refractivity 99.58

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Updated at
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