Mrv0541 02231219542D          

 26 26  0  0  1  0            999 V2000
   27.2914  -12.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5784  -13.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0073   -8.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4349  -14.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5784   -8.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1494  -15.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2914  -13.2153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5770  -13.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8625  -13.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1481  -13.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5784   -9.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4335  -13.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2929   -9.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5784  -10.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1494  -12.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7190  -13.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8639  -13.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.1494  -13.2153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.4349  -13.6278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.8639  -14.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2929   -8.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8639  -11.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8639  -11.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0060  -13.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7205  -13.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1494  -14.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
 17  2  1  1  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  2  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 18 15  1  1  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  6  0  0  0
 20 26  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023347

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C\CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4+,13-12+/t15-,16-,17-,18+/m0/s1

> <INCHI_KEY>
KJYIVXDPWBUJBQ-SOGWKEBJSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.4645

> <EXACT_MASS>
368.219888756

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70300195639902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-oxooxan-3-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
2.924771171333332

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.407726559505786

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2730030102327685

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8469665790769447

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
100.21229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-oxooxan-3-yl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023347

> <GENERIC_NAME>
11-Dehydro-thromboxane B2

$$$$