Mrv0541 02231219582D          

 24 23  0  0  1  0            999 V2000
   22.0538  -18.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7682  -18.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6248  -14.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1958  -14.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9117  -21.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9117  -22.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1972  -20.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6262  -22.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1972  -20.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7682  -20.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4827  -19.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0538  -19.6748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6262  -23.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1958  -16.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1958  -17.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3392  -20.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9103  -15.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4813  -17.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1958  -18.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6248  -19.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4813  -18.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1958  -19.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9103  -20.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9103  -15.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 12  1  1  6  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004692

> <DATABASE_NAME>
bmdb

> <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-/m1/s1

> <INCHI_KEY>
ZIOZYRSDNLNNNJ-ZYBDYUKJSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.88032699416655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z,10E,12R,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>
66.75999999999999

> <JCHEM_REFRACTIVITY>
102.8197

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12R-HpETE

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004692

> <GENERIC_NAME>
12(R)-HPETE

> <SYNONYMS>
12R-HpETE; 12R-hydroperoxy-5Z,8Z,10E,14Z-eicosatetraenoate; 12R-hydroperoxy-5Z,8Z,10E,14Z-eicosatetraenoic acid; 12R-hydroperoxyeicosatetraenoate; 12R-hydroperoxyeicosatetraenoic acid

$$$$