Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103200001
Common NameEmmotin A
Systematic Name-
Synonyms-
Exact Mass
278.1518 (neutral)    Calculate m/z:
FormulaC16H22O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Emmotin sesquiterpenoids [PR010320]
PubChem CID42608142
InChIKeyGRTATZFIZSZURL-GXTWGEPZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H22O4/c1-9-5-6-10(8-20-4)13-11(9)7-12(16(2,3)19)14(17)15(13)18/h5-6,
12,14,17,19H,7-8H2,1-4H3/t12-,14+/m0/s1
SMILESC1=C(COC)C2C(=O)[C@H](O)[C@@H](C(O)(C)C)CC=2C(C)=C1
StatusActive
ReferencesPhytochemistry, 1995, Volume 39, Issue 4, 835-838
Calculated physicochemical properties (?):
 Heavy Atoms20Rings2Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
274.34Topological Polar
Surface Area
66.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP2.20Molar
Refractivity
76.75