Mrv1652303102016462D          

 24 25  0  0  0  0            999 V2000
 9984.9062 9989.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4770 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4770 9986.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.7587 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.4727 9988.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1885 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9019 9988.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.6176 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3312 9988.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0469 9988.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7625 9988.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0469 9989.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9019 9987.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0441 9988.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9062 9988.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1917 9988.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1916 9987.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9061 9986.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3321 9988.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6176 9988.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6176 9987.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3321 9986.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0465 9987.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0465 9988.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
  1 15  1  0  0  0  0
 20 21  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
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 24 14  1  1  0  0  0
 24  4  1  0  0  0  0
 20 15  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095956

> <DATABASE_NAME>
bmdb

> <SMILES>
C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-13(7-8-18(22)23)6-5-10-20(4)11-9-16-12-17(21)14(2)15(3)19(16)24-20/h6,12,21H,5,7-11H2,1-4H3,(H,22,23)/b13-6+/t20-/m1/s1

> <INCHI_KEY>
NECINJBBPZOJSN-QARGNGGGSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52812278442501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
5.027024441666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.470422892163715

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.594557298322892

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852470626854132

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
96.14509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095956

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

$$$$