Mrv1652303102016462D          

 27 28  0  0  1  0            999 V2000
   13.6423  -12.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8174  -12.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4049  -11.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8174  -10.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4049   -9.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8174   -9.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6423   -9.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4049   -8.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8174   -7.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5799   -8.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4049  -12.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8174  -13.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4049  -14.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8174  -14.8593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9924  -14.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8174  -15.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5319  -16.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2464  -15.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9609  -16.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6749  -15.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3894  -16.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6749  -14.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3894  -14.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9609  -14.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9609  -13.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2464  -14.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5319  -14.4469    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 27  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 26  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095960

> <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)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-15(8-6-10-16(2)22(25)26)9-7-12-23(5)13-11-19-14-20(24)17(3)18(4)21(19)27-23/h9-10,14,24H,6-8,11-13H2,1-5H3,(H,25,26)/b15-9+,16-10+/t23-/m1/s1

> <INCHI_KEY>
QSRURDPJEKTSFH-ODPFLYRHSA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.4978

> <EXACT_MASS>
372.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.136882748045856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
6.309535750666667

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.470423824805662

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.011795647351914

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852470626714918

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
110.79749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095960

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

$$$$