Mrv1652306291817472D          

 27 27  0  0  1  0            999 V2000
    8.7239   -8.7400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2392   -9.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239  -10.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2226   -8.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5084   -8.9950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5084   -9.8197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2268  -10.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9400   -8.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6594   -8.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6631   -7.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3751   -9.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0928  -10.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3838   -9.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9213  -10.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434   -9.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6620  -10.2284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6646  -11.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3446  -10.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6356   -9.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1731  -10.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5965  -10.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8874   -9.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4249  -10.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1392   -9.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8567  -10.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691   -7.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691  -10.8591    0.0000 O   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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 14 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 13  1  0  0  0  0
 20 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 23 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  6  0  0  0
  3 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062283

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C[C@H](O)\C=C\[C@@H]1[C@H](CCC(O)=O)[C@@H](O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18-19(14-15-22(26)27)21(25)16-20(18)24/h3-4,6-7,9-10,12-13,17-19,21,23,25H,2,5,8,11,14-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,13-12+/t17-,18+,19-,21-/m0/s1

> <INCHI_KEY>
LFXPXGFITAKPQF-LXDZBCKASA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.493

> <EXACT_MASS>
376.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.127168328909676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.3905641536666664

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.198022932481656

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3031765721645225

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6358495897367633

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
110.87030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl]-3-oxocyclopentyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0062283

> <GENERIC_NAME>
11-Hydroxy-D4-neuroprostane

$$$$