Structure Database (LMSD)

Common Name
beta-tocotrienol
Systematic Name
2R,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
  • beta-tocotrienol
  • epsilon-tocopherol
LM ID
LMPR02020055
Status
Active
Exact Mass
Calculate m/z
410.31848
Formula
C28H42O2
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Vitamin E [PR0202]

String Representations

InChiKey (Click to copy)
FGYKUFVNYVMTAM-WAZJVIJMSA-N
InChi (Click to copy)
InChI=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+,22-15+/t28-/m1/s1
SMILES (Click to copy)
CC1C(=CC(=C2O[C@@](C)(CCC=12)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\C)C)O

References

Other Databases

KEGG ID
C14154
CHEBI ID
33275
PubChem CID
5282348
Cayman ID
9001533

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 2
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 459.08
Topological Polar Surface Area 31.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.58
Molar Refractivity 130.09

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Updated at
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