Structure Database (LMSD)

Common Name
alpha-tocotrienol
Systematic Name
2R,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol
Synonyms
  • alpha-tocotrienol
  • zeta1-tocopherol
LM ID
LMPR02020054
Formula
C29H44O2
Exact Mass
Calculate m/z
424.33413
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

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

String Representations

InChiKey (Click to copy)
RZFHLOLGZPDCHJ-XZXLULOTSA-N
InChi (Click to copy)
InChI=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+,22-16+/t29-/m1/s1
SMILES (Click to copy)
CC1C(=C(C(=C2O[C@@](C)(CCC=12)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\C)C)C)O

Other Databases

KEGG ID
C14153
HMDB ID
HMDB0006327
CHEBI ID
33270
PubChem CID
5282347
Cayman ID
10008377

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 2
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 476.38
Topological Polar Surface Area 31.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.89
Molar Refractivity 134.83

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Created at
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Updated at
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