Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104370001
Common NameSpatol
Systematic Name-
Synonyms-
Exact Mass
318.2195 (neutral)    Calculate m/z:
FormulaC20H30O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Spatane diterpenoids [PR010437]
PubChem Compound ID (CID)42608253
InChIKeyMFIWRSIQAIKKEY-DSQGJUKISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O3/c1-9-6-7-12-14(9)15-11(8-13(21)20(12,15)5)10(2)16-17(22-16)18-
19(3,4)23-18/h9,11-18,21H,2,6-8H2,1,3-5H3/t9-,11+,12+,13-,14-,15+,16-,17+,18+,20
+/m1/s1
SMILESCC1(C)O[C@@H]1[C@@H]1O[C@H]1C(=C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H](C)[C@@H]
3[C@H]21
StatusActive
ReferencesJ. Org. Chem., 1983, 48 (19), 3325-3329.
Calculated physicochemical properties (?):
 Heavy Atoms23Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
316.49Topological Polar
Surface Area
45.29Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.60Molar
Refractivity
90.40