Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103020001
Common NameNgaione (-)
Systematic Name(2'S,5'R)-4-methyl-l-(5'-methyl-2',3',4',5'-tetrahydro[2' ',3' '-bifuran]-5'-
yl)pentan-2-one
Synonyms-
Exact Mass
250.1569 (neutral)    Calculate m/z:
FormulaC15H22O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Furanoid farnesane sesquiterpenoids [PR010302]
PubChem Compound ID (CID)120744
InChIKeyWOFDWNOSFDVCDF-LSDHHAIUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11
,14H,4,6,8-9H2,1-3H3/t14-,15+/m0/s1
SMILESCC(C)CC(=O)C[C@@]1(C)CC[C@H](O1)c1ccoc1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms18Rings2Aromatic Rings1Rotatable Bonds5
 van der Waals
Molecular Volume
250.89Topological Polar
Surface Area
41.51Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP4.18Molar
Refractivity
69.76    
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