Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103180002
Common NameVomitoxin (W)
Systematic Name-
Synonyms-
Exact Mass
296.1260 (neutral)    Calculate m/z:
FormulaC15H20O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Trichothecane sesquiterpenoids [PR010318]
PubChem CID442408
KEGG IDC09747
InChIKeyLINOMUASTDIRTM-LZTLOYDTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-
15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15-/m1/s1
SMILESC1[C@@]2(O1)[C@@]1([H])[C@@H](C[C@]2(C)[C@@]2(CO)[C@H](O)C(C(C)=C[C@@]2([H])O1)=
O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
266.08Topological Polar
Surface Area
101.59Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP1.16Molar
Refractivity
73.90