Mrv0541 02251208072D          

 32 33  0  0  1  0            999 V2000
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   12.4770  -10.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6520  -10.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2395   -9.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8895  -11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770  -12.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8895  -12.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770  -13.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6520  -13.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8895  -14.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770  -14.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8895  -15.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770  -16.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6520  -16.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8895  -17.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7145  -17.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1270  -17.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9520  -17.7676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5395  -18.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9520  -16.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6665  -16.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3810  -16.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0955  -16.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0955  -15.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099  -16.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5244  -16.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099  -17.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6665  -18.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040949

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CO)=C\CC\C(C)=C\CC\C(C)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h11,14-15,30-31H,8-10,12-13,16-19H2,1-7H3/b20-11+,21-15-,22-14-/t29-/m1/s1

> <INCHI_KEY>
OQCXIVSCFNNFEE-QFLITSPGSA-N

> <FORMULA>
C29H44O3

> <MOLECULAR_WEIGHT>
440.6579

> <EXACT_MASS>
440.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.011900015695666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(3Z,7E,11Z)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
8.010207659333334

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.644017963269928

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.802139431113488

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068162575387

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
139.69879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(3Z,7E,11Z)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
13'-Hydroxy-alpha-tocotrienol

$$$$