Mrv1652303102016452D          

 29 30  0  0  1  0            999 V2000
   12.7770  -13.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521  -13.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5396  -12.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521  -11.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5396  -10.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521  -10.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7770  -10.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5396   -9.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521   -8.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5396   -8.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521   -7.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147   -8.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5396  -13.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521  -14.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5396  -15.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521  -15.9127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1272  -15.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521  -16.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6666  -17.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3811  -16.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0956  -17.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8095  -16.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5240  -17.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8095  -15.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5240  -15.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0956  -15.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0956  -14.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3811  -15.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6666  -15.5003    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 13  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095944

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-17(8-6-9-18(2)11-12-23(27)28)10-7-14-25(5)15-13-21-16-22(26)19(3)20(4)24(21)29-25/h9-10,16,26H,6-8,11-15H2,1-5H3,(H,27,28)/b17-10+,18-9+/t25-/m1/s1

> <INCHI_KEY>
QRIWRFHSVDRBRJ-LNRRRGPJSA-N

> <FORMULA>
C25H36O4

> <MOLECULAR_WEIGHT>
400.5509

> <EXACT_MASS>
400.26135964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.230933728180794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dienoic acid

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
6.686738716666667

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.470423562225404

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.928869630455024

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852470626727407

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
119.94769999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095944

> <GENERIC_NAME>
11'-Carboxy-gamma-tocotrienol

$$$$