Marvin  11150516252D          

 30 31  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
   -1.7351    0.8250    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
   -0.3062    1.6500    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  3  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  1  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  1  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 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  6  0  0  0
 29  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
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
 11  4  1  0  0  0  0
 29 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
> <ID>
CHEBI:18185

> <NAME>
gamma-tocopherol

> <DEFINITION>
A tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 7 and 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10579; CHEBI:12406; CHEBI:24199

> <SYNONYM>
RRR-gamma-tocopherol; Gamma-tocopherol; gamma-Tocopherol; E308; D-gamma-tocopherol; 7,8-dimethyltocol; (R,R,R)-gamma-tocopherol; (2R,4'R,8'R)-gamma-tocopherol; (2R)-3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol; (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol; (+)-gamma-tocopherol; (+)-gamma-tocopherol

> <IUPAC_NAME>
(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol

> <FORMULA>
C28H48O2

> <MASS>
416.67952

> <MONOISOTOPIC_MASS>
416.36543

> <CHARGE>
0

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1

> <INCHI>
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1

> <INCHIKEY>
QUEDXNHFTDJVIY-DQCZWYHMSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
93072

> <CAS_REGISTRY_NUMBER>
54-28-4

> <REAXYS_REGISTRY_NUMBER>
93072

> <CHEMIDPLUS>
54-28-4

> <DRUGBANK_ACCESSION>
DB15394

> <KEGG_COMPOUND_ACCESSION>
C02483

> <KNAPSACK_ACCESSION>
C00007365

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR02020065

> <METACYC_ACCESSION>
GAMA-TOCOPHEROL

> <WIKIPEDIA_ACCESSION>
Gamma-Tocopherol

> <AGRICOLA_CITATION>
IND605428769; IND607289207

> <PUBMED_CITATION>
10875465; 1146729; 11811542; 14871472; 14988604; 15189696; 15190048; 15213374; 15256801; 15493460; 15753151; 15932790; 16115338; 16336861; 16384840; 16400056; 16481153; 16875031; 17823432; 18582912; 19838939; 22411374; 22513202; 22607470; 22888664; 23429409; 2388136; 23993952; 25501796; 25916693; 28211759; 28506847; 28629117; 30361021; 31136626; 31583056; 31957471; 32065446; 32197490; 32488024; 33352218; 33549947; 6618108; 6875389; 6959572; 8514270; 9537614; 9808643

$$$$