Structure database (LMSD)
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  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106110002
Common NameQuassin (W)
Systematic Name-
Synonyms-
Exact Mass
388.1886 (neutral)    Calculate m/z:
FormulaC22H28O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Nortriterpenoids [PR010611]
PubChem CID65571
KEGG IDC08778
CHEBI ID8692
InChIKeyIOSXSVZRTUWBHC-LBTVDEKVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1
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SMILES
[C@@]12(C)[C@@]3([H])CC(=O)O[C@]1([H])C[C@@]1([H])[C@H](C)C=C(OC)C(=O)[C@]1(C)[C@@]2([H])C(=O)C(=C3C)OC
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume		379.26Topological Polar
Surface Area		80.97Hydrogen
Bond Donors		0Hydrogen
Bond Acceptors		6
 logP3.11Molar
Refractivity		100.29