Marvin  11220514002D          

 28 29  0  0  1  0            999 V2000
   -0.3062   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4111   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4111    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1255    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5517    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  6  0  0  0
 27  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  1  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 27 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  1  0  0  0
M  END
> <ID>
CHEBI:33278

> <NAME>
didesmethyl tocotrienol

> <DEFINITION>
A tocotrienol that is chroman-6-ol substituted by a farnesyl chain at position 2.

> <STAR>
3

> <SYNONYM>
3,4-dihydro-2-(4,8,12-trimethyltrideca-3'(E),7'(E),11'-trienyl)-2H-1-benzopyran-6-ol

> <IUPAC_NAME>
(2R)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol

> <FORMULA>
C25H36O2

> <MASS>
368.55214

> <MONOISOTOPIC_MASS>
368.27153

> <CHARGE>
0

> <SMILES>
[H][C@@]1(CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)CCc2cc(O)ccc2O1

> <INCHI>
InChI=1S/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+/t24-/m1/s1

> <INCHIKEY>
WSTGHGHPTQPFAP-JMFFIKRNSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8727601

$$$$