Structure Database (LMSD)

Common Name
delta-tocotrienol
Systematic Name
2R,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol
Synonyms
  • delta-tocotrienol
LM ID
LMPR02020056
Formula
C27H40O2
Exact Mass
Calculate m/z
396.30283
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)
ODADKLYLWWCHNB-LDYBVBFYSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
C1C(=CC(=C2O[C@@](C)(CCC=12)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\C)C)O

Other Databases

KEGG ID
C14156
CHEBI ID
33276
PubChem CID
5282350
Cayman ID
10008513

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 441.78
Topological Polar Surface Area 31.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.27
Molar Refractivity 125.36

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Created at
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Updated at
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