Mrv1652304202019542D          

 22 21  0  0  1  0            999 V2000
   25.7870  -19.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5014  -19.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5029  -20.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7884  -21.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2160  -20.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9304  -20.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5014  -20.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6449  -20.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7870  -20.2960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.3594  -20.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0739  -20.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0725  -20.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3580  -16.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0725  -16.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3580  -17.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0725  -15.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3580  -20.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3580  -19.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6435  -18.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7884  -20.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6435  -19.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7870  -15.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  9  1  1  6  0  0  0
  3 20  1  0  0  0  0
  4 20  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 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004706

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6-,14-11-/t17-/m0/s1

> <INCHI_KEY>
RGJSGXNKRWWCOQ-QMEIEYGNSA-N

> <FORMULA>
C18H32O4

> <MOLECULAR_WEIGHT>
312.4443

> <EXACT_MASS>
312.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.37364291270348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoic acid

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
5.640401104666667

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.712417628707302

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.448327649852041

> <JCHEM_PKA_STRONGEST_BASIC>
-4.236788539544727

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
91.38449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hpode

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004706

> <GENERIC_NAME>
8(R)-Hydroperoxylinoleic acid

> <SYNONYMS>
(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoate; (8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoic acid; (9Z,12Z)-(8R)-8-Hydroperoxyoctadeca-9,12-dienoate; (9Z,12Z)-(8R)-8-Hydroperoxyoctadeca-9,12-dienoic acid; (R-(Z,Z))-8-hydroperoxy-9,12-Octadecadienoate; (R-(Z,Z))-8-hydroperoxy-9,12-Octadecadienoic acid; 8(R)-HPODE; 8-Hpode; 8-Hydroperoxylinoleic acid; 8R-hydroperoxy-9Z,12Z-octadecadienoate; 8R-hydroperoxy-9Z,12Z-octadecadienoic acid

$$$$