Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106110001
Common NameNeoquassin
Systematic Name-
Synonyms-
Exact Mass
390.2042 (neutral)    Calculate m/z:
FormulaC22H30O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Nortriterpenoids [PR010611]
PubChem CID72964
KEGG IDC08771
InChIKeyBDQNCUODBJZKIY-NUPPOKJBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H30O6/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/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,
16?,19+,21-,22+/m1/s1
SMILES[C@@]12(C)[C@@]3([H])CC([H])(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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
381.90Topological Polar
Surface Area
84.13Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP3.18Molar
Refractivity
101.80