Structure database (LMSD)

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LM IDLMPR02020055
Common Nameβ-tocotrienol
Systematic Name2R,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-
dihydro-2H-chromen-6-ol
Synonyms(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-
tridecatrienyl]-2H-1-benzopyran-6-ol; β-tocotrienol; ε-tocopherol
Exact Mass
410.3185 (neutral)    Calculate m/z:
FormulaC28H42O2
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassVitamin E [PR0202]
PubChem CID5282348
CHEBI ID33275
CAYMAN ID9001533
InChIKeyFGYKUFVNYVMTAM-WAZJVIJMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)
26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-1
5+/t28-/m1/s1
SMILESCC1C(=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 Atoms30Rings2Aromatic Rings1Rotatable Bonds9
 van der Waals
Molecular Volume
459.08Topological Polar
Surface Area
31.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP8.58Molar
Refractivity
130.09