Structure database (LMSD)

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LM IDLMPR02020054
Common Nameα-tocotrienol
Systematic Name2R,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-
dihydro-2H-chromen-6-ol
Synonymsα-tocotrienol; zeta1-tocopherol
Exact Mass
424.3341 (neutral)    Calculate m/z:
FormulaC29H44O2
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassVitamin E [PR0202]
PubChem CID5282347
HMDB IDHMDB0006327
CHEBI ID33270
CAYMAN ID10008377
InChIKeyRZFHLOLGZPDCHJ-XZXLULOTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7
)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-1
6+/t29-/m1/s1
SMILESCC1C(=C(C(=C2O[C@@](C)(CCC=12)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\C)C)C)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings2Aromatic Rings1Rotatable Bonds9
 van der Waals
Molecular Volume
476.38Topological Polar
Surface Area
31.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP8.89Molar
Refractivity
134.83