Mrv0541 02241200322D          

 23 22  0  0  0  0            999 V2000
    7.9999   -7.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7148   -8.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4293   -7.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1344  -10.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1344   -9.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4200  -10.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4200   -9.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4200  -11.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4200   -8.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7055  -12.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7055   -7.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910  -11.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1384   -8.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910   -8.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2765  -12.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8472   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2765   -7.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620  -11.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620   -8.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8475  -12.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5623   -9.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8475  -12.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1330  -11.5940    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
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010210

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+

> <INCHI_KEY>
YGJTUEISKATQSM-USWFWKISSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.57928760203153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
5.767698232000001

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197718406919385

> <JCHEM_PKA_STRONGEST_BASIC>
-4.588381771795346

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
100.57209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-Oxo-ETE

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010210

> <GENERIC_NAME>
15-KETE

$$$$