Mrv1652306281817292D          

 28 29  0  0  1  0            999 V2000
    8.7864   -8.7836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3015   -9.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864  -10.1183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2852   -8.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708   -9.0386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5708   -9.8633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2894  -10.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019   -8.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0327  -10.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027   -9.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7222   -8.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7259   -7.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379   -9.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1557  -10.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4466   -9.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9843  -10.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060   -9.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7248  -10.2721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7274  -11.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4463  -11.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4078  -10.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987   -9.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2364  -10.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6599  -10.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9508   -9.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4885  -10.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2028   -9.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9204  -10.2750    0.0000 C   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
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  1  0  0  0
  6  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 16 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 15  1  0  0  0  0
 23 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 26 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062282

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@H]1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O6/c1-2-3-4-5-6-7-8-9-10-11-17(26-25)12-13-18-19(14-15-22(23)24)21-16-20(18)27-28-21/h3-4,6-7,9-10,12-13,17-21,25H,2,5,8,11,14-16H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12+/t17-,18+,19-,20+,21-/m0/s1

> <INCHI_KEY>
KTZHAQYYTVLGSR-GUGPZQRGSA-N

> <FORMULA>
C22H32O6

> <MOLECULAR_WEIGHT>
392.492

> <EXACT_MASS>
392.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.58316920334889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,4S,5S,6R)-6-[(1E,3S,5Z,8Z,11Z)-3-hydroperoxytetradeca-1,5,8,11-tetraen-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]propanoic acid

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.571556979999999

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.71111786921773

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.105305191810578

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237357048712362

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
110.82730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,4S,5S,6R)-6-[(1E,3S,5Z,8Z,11Z)-3-hydroperoxytetradeca-1,5,8,11-tetraen-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0062282

> <GENERIC_NAME>
11-Hydroperoxy-H4-neuroprostane

$$$$