Marvin  02240615332D          

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  2  1  1  0  0  0  0
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  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
  8  9  1  0  0  0  0
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 30 31  1  1  0  0  0
M  END
> <ID>
CHEBI:18145

> <NAME>
(R,R,R)-alpha-tocopherol

> <DEFINITION>
An α-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of α-tocopherol, it is found particularly in sunflower and olive oils.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46509; CHEBI:10336; CHEBI:12343

> <SYNONYM>
Vitamin E; RRR-alpha-tocopherol; d-alpha-tocopherol; alpha-Tocopherol; 5,7,8-trimethyltocol; (R,R,R)-alpha-tocopherol; (all-R)-alpha-tocopherol; (2R,4'R,8'R)-alpha-tocopherol; (2R,4'R,8'R)-alpha-tocopherol; (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL; (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol; (+)-alpha-tocopherol; (+)-alpha-tocopherol; (+)-alpha-tocopherol

> <IUPAC_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol

> <FORMULA>
C29H50O2

> <MASS>
430.70610

> <MONOISOTOPIC_MASS>
430.38108

> <CHARGE>
0

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1

> <INCHI>
InChI=1S/C29H50O2/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/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

> <INCHIKEY>
GVJHHUAWPYXKBD-IEOSBIPESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
94012

> <CAS_REGISTRY_NUMBER>
59-02-9

> <REAXYS_REGISTRY_NUMBER>
94012

> <CHEMIDPLUS>
59-02-9

> <DRUGBANK_ACCESSION>
DB00163

> <KEGG_COMPOUND_ACCESSION>
C02477

> <KNAPSACK_ACCESSION>
C00007366

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR02020001

> <METACYC_ACCESSION>
ALPHA-TOCOPHEROL

> <NIST_CHEMISTRY_WEBBOOK>
59-02-9

> <PDBECHEM_ACCESSION>
VIV

> <WIKIPEDIA_ACCESSION>
Alpha-Tocopherol

> <PUBMED_CITATION>
11427352; 12899840; 14657365; 16512933; 17031012; 17310859; 19389964; 19663978; 20209471; 21591326; 23599266; 28694484; 31013594; 33197771

$$$$