Mrv0541 02251208072D          

 31 32  0  0  1  0            999 V2000
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   13.0296  -11.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4421  -10.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2671  -10.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046  -11.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7921  -12.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9671  -12.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5546  -13.0012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7296  -13.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9671  -13.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5546  -14.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9671  -15.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5546  -15.8591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7296  -15.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM040950

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CO)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O3/c1-20(12-8-13-22(3)19-29)10-7-11-21(2)14-9-16-28(6)17-15-25-18-26(30)23(4)24(5)27(25)31-28/h18,20-22,29-30H,7-17,19H2,1-6H3/t20-,21+,22?,28-/m1/s1

> <INCHI_KEY>
QNBPVJMQPAQXML-SLGTZZLGSA-N

> <FORMULA>
C28H48O3

> <MOLECULAR_WEIGHT>
432.6789

> <EXACT_MASS>
432.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.091136926254684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(4S,8R)-13-hydroxy-4,8,12-trimethyltridecyl]-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
8.05

> <JCHEM_LOGP>
8.635570984000001

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.418322874869105

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.470460494567556

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7406896624370471

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
132.18459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(4S,8R)-13-hydroxy-4,8,12-trimethyltridecyl]-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
13'-Hydroxy-gamma-tocopherol

$$$$