Mrv1718006181814142D          

 32 32  0  0  0  0            999 V2000
   -2.0882    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9131    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  6  0  0  0
  4  2  1  0  0  0  0
 17  2  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 11 13  2  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14094

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

> <INCHI_KEY>
LTVDFSLWFKLJDQ-IEOSBIPESA-N

> <FORMULA>
C29H50O3

> <MOLECULAR_WEIGHT>
446.7055

> <EXACT_MASS>
446.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.763712088356534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
7.09

> <JCHEM_LOGP>
9.029761174

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.43694867913376

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8580785637670599

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
137.42569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14094

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Tocopherylquinone

> <SYNONYMS>
alpha-Tocopherol quinone; alpha-Tocopherolquinone; alpha-Tocopheroquinone; alpha-Tocopherylquinone; alpha-Tocoquinone; ATQ; Metarene; Vitamin E quinone

> <PRODUCTS>
NESTABS DHA Prenatal Multi-vitamin/Mineral Supplement with DHA/EPA

$$$$