Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104130005
Common Nameent-kaur-16-en-19-al
Systematic Nameent-kaur-16-en-19-al
Synonymsent-kaurenal
Exact Mass
286.2297 (neutral)    Calculate m/z:
FormulaC20H30O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Kaurane and phyllocladane diterpenoids [PR010413]
PubChem CID10062561
CHEBI ID15418
InChIKeyJCAVDWHQNFTFBW-LHYCJURKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15?,16-,17+,18+,19-,20-/m1/s1
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SMILES
[C@@]123CC([C@@H](CC[C@@]1([H])[C@]1(C)CCC[C@@](C)(C=O)[C@@]1([H])CC2)C3)=C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
308.63Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP5.15Molar
Refractivity
85.87