Untitled Document-4
  Mrv0541 02231219542D          

 24 23  0  0  0  0            999 V2000
   -4.2087    4.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035    4.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    3.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    3.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    2.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    0.2695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5582    0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297   -3.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -3.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -2.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -3.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -4.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087   -3.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -0.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -0.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 22  2  0  0  0  0
 16 17  1  0  0  0  0
 14 13  1  0  0  0  0
  7  8  1  0  0  0  0
  9 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  2  23  24
M  SBL   1  1  22
M  SMT   1 ^OOH
M  END
> <DATABASE_ID>
M2MDB006204

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1

> <INCHI_KEY>
ZIOZYRSDNLNNNJ-LQWMCKPYSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.1229301291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
5.805695121333333

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.711074265715716

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.889630441718793

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237376144832212

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
102.8197

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-HpETE

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24087

> <GENERIC_NAME>
12(S)-HPETE

$$$$