Structure database (LMSD)

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LM IDLMPR02020056
Common Nameδ-tocotrienol
Systematic Name2R,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-
dihydro-2H-chromen-6-ol
Synonymsδ-tocotrienol
Exact Mass
396.3028 (neutral)    Calculate m/z:
FormulaC27H40O2
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassVitamin E [PR0202]
PubChem CID5282350
CHEBI ID33276
CAYMAN ID10008513
InChIKeyODADKLYLWWCHNB-LDYBVBFYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(
28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14
+/t27-/m1/s1
SMILESC1C(=CC(=C2O[C@@](C)(CCC=12)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\C)C)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings2Aromatic Rings1Rotatable Bonds9
 van der Waals
Molecular Volume
441.78Topological Polar
Surface Area
31.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP8.27Molar
Refractivity
125.36