Structure Database (LMSD)

Common Name
Purpurin
Systematic Name
Synonyms
LM ID
LMPK12140007
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)
QLKSLGRVBGVPPG-XODARUQUSA-N
InChi (Click to copy)
InChI=1S/C23H22O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-10,17,19,21-22H,11H2,1-3H3/t17-,19-,21-,22+/m0/s1
SMILES (Click to copy)
C12C=CC3O[C@]4([H])OC(C)(C)[C@@]([H])(OC(C)=O)[C@]4([H])C=3C=1O[C@]([H])(C1C=CC=CC=1)CC2=O

References

Taxonomy Information

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

Other Databases

Wikipedia
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 354.48
Topological Polar Surface Area 77.27
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.79
Molar Refractivity 104.61

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Created at
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Updated at
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