Mrv1652303102016462D          

 28 29  0  0  1  0            999 V2000
   11.9326  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1076  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6952  -12.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1076  -11.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6952  -10.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1076  -10.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9326  -10.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6952   -9.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1076   -8.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8703   -9.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6952  -13.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1076  -14.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6952  -15.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1076  -15.7457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2827  -15.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1076  -16.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8222  -16.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5367  -16.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2512  -16.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2512  -17.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9652  -16.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6797  -16.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9652  -15.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6797  -15.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2512  -15.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2512  -14.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5367  -15.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8222  -15.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095958

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O4/c1-15(9-7-11-16(2)23(26)27)10-8-13-24(6)14-12-20-19(5)21(25)17(3)18(4)22(20)28-24/h10-11,25H,7-9,12-14H2,1-6H3,(H,26,27)/b15-10+,16-11+/t24-/m1/s1

> <INCHI_KEY>
MEZYOZBFEXYIKB-ASKDMKCJSA-N

> <FORMULA>
C24H34O4

> <MOLECULAR_WEIGHT>
386.5244

> <EXACT_MASS>
386.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.219224660088486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E)-9-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienoic acid

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
6.822957140000001

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.80214075993822

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.011796454196202

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8526692502020135

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
115.83869999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E)-9-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6-dimethylnona-2,6-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095958

> <GENERIC_NAME>
9'-Carboxy-alpha-tocotrienol

$$$$