Mrv1652309272007332D          

 31 32  0  0  0  0            999 V2000
 9966.5252 9973.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.3741 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.0880 9971.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.8017 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.5155 9971.8950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9972.2289 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.9422 9971.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.6577 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.3710 9971.8950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9975.0865 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.7999 9971.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.5132 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.2287 9971.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.9420 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.2287 9971.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.3710 9971.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.5155 9971.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.3741 9971.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.0978 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.0978 9970.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9966.5252 9969.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.9486 9972.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9967.9486 9970.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.6611 9971.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.6611 9971.8917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9967.2367 9971.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.5243 9972.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.8118 9971.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.8118 9971.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.5242 9970.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.2367 9971.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 25  2  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
  1 27  1  0  0  0  0
 22 26  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000565

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
GVJHHUAWPYXKBD-IEOSBIPESA-N

> <FORMULA>
C29H50O2

> <MOLECULAR_WEIGHT>
430.7061

> <EXACT_MASS>
430.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.288890556705496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
8.84

> <JCHEM_LOGP>
10.507717260000002

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.802178125613777

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852614901775799

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
135.37409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
VitaE

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000565

> <GENERIC_NAME>
alpha-Tocopherol

$$$$