Mrv0541 02241200332D          

 23 22  0  0  0  0            999 V2000
    5.8597   -9.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1553   -7.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451   -9.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412   -7.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1525   -6.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714   -8.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412   -8.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638   -6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2982   -9.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7271   -9.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638   -5.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123   -8.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5778   -5.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118   -7.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2870   -5.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5778   -4.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207  -14.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684  -13.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538  -13.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016  -12.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869  -11.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348  -11.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010222

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/CC(O)\C=C/C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9+,13-10-,17-14-

> <INCHI_KEY>
KATOYYZUTNAWSA-DLJQHUEDSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.3118085943118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.356359744

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.72081997446193

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.491227766154946

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087138346993122

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.4695

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hete

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010222

> <GENERIC_NAME>
9-HETE

$$$$