Mrv0541 02251208062D          

 32 33  0  0  1  0            999 V2000
   14.4376  -12.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6126  -12.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2002  -11.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752  -11.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9627  -10.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1377  -10.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252  -11.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252   -9.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1377   -9.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9003   -9.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2002  -12.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6126  -13.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4376  -13.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500  -14.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4376  -14.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6757  -14.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875  -14.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6738  -15.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0857  -16.3778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2607  -16.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0844  -17.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7983  -17.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5136  -17.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2275  -17.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9420  -17.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6566  -17.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9426  -16.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6578  -15.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2293  -15.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2306  -15.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5148  -16.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8008  -15.9659    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
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  2  0  0  0  0
 24 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
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040947

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h10,13-14,18,29H,7-9,11-12,15-17H2,1-6H3,(H,30,31)/b19-10+,20-13+,21-14+/t28-/m1/s1

> <INCHI_KEY>
UJMZKOBSLDXUHY-YQHRJHOASA-N

> <FORMULA>
C28H40O4

> <MOLECULAR_WEIGHT>
440.6148

> <EXACT_MASS>
440.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.59030275788969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E,10E)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
7.969250025666668

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.470424046058682

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.071155951134125

> <JCHEM_PKA_STRONGEST_BASIC>
-4.85247062670823

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
134.60009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,10E)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
13'-Carboxy-gamma-tocotrienol

$$$$