Mrv0541 05091313542D          

 24 23  0  0  0  0            999 V2000
   -6.6217   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.3645    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
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
M  RAD  1  23   2
M  END
> <DATABASE_ID>
HMDB0060098

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H31O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+

> <INCHI_KEY>
LUNSZADIOHDKBX-OIZRIKEUSA-N

> <FORMULA>
C20H31O4

> <MOLECULAR_WEIGHT>
335.4577

> <EXACT_MASS>
335.22223448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.576264710067036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4Z,6E,10Z,13Z)-1-carboxynonadeca-4,6,10,13-tetraen-8-yl]peroxy

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
5.890680463333333

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.491227274642769

> <JCHEM_PKA_STRONGEST_BASIC>
-6.075387838126739

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
101.69799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4Z,6E,10Z,13Z)-1-carboxynonadeca-4,6,10,13-tetraen-8-yl]peroxy

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0060098

> <GENERIC_NAME>
9-peroxy-5Z,7E,11Z,14Z-eicosatetraenoate

$$$$