Mrv1652303102016462D          

 25 26  0  0  1  0            999 V2000
   12.0022  -11.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772  -11.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648  -10.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772   -9.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648   -9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772   -8.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9399   -9.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648  -11.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772  -12.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648  -13.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772  -14.1353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3523  -14.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772  -14.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8918  -15.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6063  -14.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3208  -15.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3208  -16.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0347  -14.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7492  -15.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0347  -14.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7492  -13.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3208  -13.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3208  -12.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6063  -14.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8918  -13.7228    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  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  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
 15 24  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
M  END
> <DATABASE_ID>
BMDB0095954

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-13(8-9-18(22)23)7-6-11-21(5)12-10-17-16(4)19(24)14(2)15(3)20(17)25-21/h7,24H,6,8-12H2,1-5H3,(H,22,23)/b13-7+/t21-/m1/s1

> <INCHI_KEY>
UZOSSXSASNQFOI-FAKWYAOSSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.4605

> <EXACT_MASS>
346.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.602476446638136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
5.5404458309999995

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802140327039965

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.597145997895954

> <JCHEM_PKA_STRONGEST_BASIC>
-4.85266925033983

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
101.18629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095954

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

$$$$