Structure Database (LMSD)

Common Name
Parthenolide
Systematic Name
Synonyms
LM ID
LMPR0103090002
Status
Active
Exact Mass
Calculate m/z
248.141245
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)
KTEXNACQROZXEV-SLXBATTESA-N
InChi (Click to copy)
InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1
SMILES (Click to copy)
[C@@H]12O[C@]1(C)CCC=C(C)CC[C@H]1C(C(=O)O[C@H]21)=C

References

Other Databases

Wikipedia
KEGG ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 249.43
Topological Polar Surface Area 40.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 3.62
Molar Refractivity 69.55

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Created at
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Updated at
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