Structure Database (LMSD)

Common Name
Robustic acid methyl ether
Systematic Name
Synonyms
  • Methyl robustate
LM ID
LMPK12160026
Status
Active
Exact Mass
Calculate m/z
394.14164
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)
UPHWJAWTGRBPAJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O6/c1-23(2)11-10-15-16(29-23)12-17-19(20(15)26-4)21(27-5)18(22(24)28-17)13-6-8-14(25-3)9-7-13/h6-12H,1-5H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(OC)C1C(OC)=C(C3=CC=C(OC)C=C3)C(=O)OC=1C=2

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 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 353.30
Topological Polar Surface Area 69.20
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 5.86
Molar Refractivity 111.94

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Created at
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Updated at
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