Mrv0541 02251208102D          

 27 28  0  0  1  0            999 V2000
   10.9766  -12.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911  -13.3113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4056  -12.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056  -12.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1201  -11.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1201  -10.8363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4056  -10.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8346  -10.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490  -10.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8346   -9.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911  -14.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056  -14.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056  -15.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1201  -15.7863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4056  -16.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326  -15.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3576  -15.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7701  -15.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5951  -15.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0076  -16.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8326  -16.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5951  -17.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0076  -17.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7701  -17.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3576  -17.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3576  -16.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326  -16.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 11  1  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
  6  7  1  1  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  1  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>
FDB029192

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H](CCC[C@@H](C)C(O)=O)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O4/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/h14-16,24H,6-13H2,1-5H3,(H,25,26)/t15-,16+,23+/m0/s1

> <INCHI_KEY>
ODQOKHVJIYTOQE-NXHTTZLHSA-N

> <FORMULA>
C23H36O4

> <MOLECULAR_WEIGHT>
376.5295

> <EXACT_MASS>
376.26135964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.00932394391811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
6.864727531333334

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.470461963888265

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.999792396057005

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852416276885971

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
109.07159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029192

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

$$$$