Marvin  11150512362D          

 30 31  0  0  1  0            999 V2000
   -0.3062   -1.6500    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
    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
   -0.3062    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
  2  1  1  0  0  0  0
 29 28  1  6  0  0  0
 29  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  2  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
 11  5  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:47771

> <NAME>
beta-tocopherol

> <DEFINITION>
A tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:35069; CHEBI:22855

> <SYNONYM>
RRR-beta-tocopherol; Beta-tocopherol; beta-Tocopherol; 5,8-dimethyltocol; (R,R,R)-beta-tocopherol; (2R,4'R,8'R)-beta-tocopherol; (2R)-3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol; (2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <IUPAC_NAME>
(2R)-2,5,8-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)CCc2c(C)c(O)cc(C)c2O1

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

> <INCHIKEY>
WGVKWNUPNGFDFJ-DQCZWYHMSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
93070

> <CAS_REGISTRY_NUMBER>
148-03-8

> <REAXYS_REGISTRY_NUMBER>
93070

> <CHEMIDPLUS>
16698-35-4

> <KEGG_COMPOUND_ACCESSION>
C14152

> <KNAPSACK_ACCESSION>
C00007364

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR02020059

> <METACYC_ACCESSION>
BETA-TOCOPHEROL

> <WIKIPEDIA_ACCESSION>
Beta-Tocopherol

> <AGRICOLA_CITATION>
IND43673672; IND43831641; IND606272494; IND607266641

> <PUBMED_CENTRAL_CITATION>
PMC7258573

> <PUBMED_CITATION>
11390183; 16746572; 16771430; 19339706; 19710160; 19717743; 20357932; 22168240; 23997325; 262184; 27694009; 5158483; 9043639; 9920007

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