Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104140002
Common Name(+)-15-Beyeren-3-one
Systematic Name-
Synonyms-
Exact Mass
286.2297 (neutral)    Calculate m/z:
FormulaC20H30O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Beyerane diterpenoids [PR010414]
PubChem CID15381927
InChIKeyXRTFKEQRSMHTMN-DGWIIEBVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H30O/c1-17(2)14-6-10-20-12-11-18(3,13-20)8-5-15(20)19(14,4)9-7-16(17)21/h11-12,14-15H,5-10,13H2,1-4H3/t14-,15+,18-,19-,20+/m1/s1
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SMILES
C1(=O)CC[C@@]2(C)[C@]3([H])CC[C@@]4(C=C[C@]3(C4)CC[C@]2([H])C1(C)C)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings4Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
308.63Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP5.15Molar
Refractivity
85.87