14985
  -OEChem-05050814422D

 81 82  0     1  0  0  0  0  0999 V2000
    6.0290   -2.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.2751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9350   -2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384   -1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9417   -0.5546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4383   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -3.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4450    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4450    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    1.1659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4450    0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9483    1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4517    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4517    2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4516    2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9550    2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9550    2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250   -2.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5550    0.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8632    0.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9898    2.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1437    2.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9135    1.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416    1.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0334    1.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8890   -3.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -3.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
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 31 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
14985

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAACAAADUSAmAACBoAABgCAAgBAAAACCAAgIAAAiAAECIgMJiKGMBqCeCCkwBEIuAfAwPAOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol

> <PUBCHEM_IUPAC_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol

> <PUBCHEM_NIST_INCHI>
InChI=1/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

> <PUBCHEM_CACTVS_XLOGP>
10

> <PUBCHEM_EXACT_MASS>
430.381081

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.7061

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.381081

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_SUBSTANCE_ID>
5492

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02477

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 59-02-9
ChEBI: 18145
CCD: VIV
Is a reactant or product of enzyme EC 2.1.1.95

> <PUBCHEM_SUBSTANCE_SYNONYM>
59-02-9
C02477
Vitamin E
alpha-Tocopherol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
59-02-9

> <PUBCHEM_XREF_EXT_ID>
C02477

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02477

> <PUBCHEM_CID_ASSOCIATIONS>
14985  1

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  19  8
14  20  8
16  23  6
19  24  8
20  22  8
22  24  8
3  11  6
7  17  6

$$$$