Mrv1652306171918142D          

 24 23  0  0  0  0            999 V2000
 9995.0047 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7193 9998.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4339 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1487 9998.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8633 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5783 9998.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2917 9997.7078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0071 9998.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7225 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5472 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2626 9998.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9759 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6914 9998.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4068 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1223 9998.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2917 9996.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2900 9998.1199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.5753 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8606 9998.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1461 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4294 9998.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7148 9997.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4294 9998.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2900 9998.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  6  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
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006175

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1

> <INCHI_KEY>
VNYSSYRCGWBHLG-UKNWISKWSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.58769316464145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6E,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
4.125548676999999

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720820347637158

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6463449725928205

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2749373349576958

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
102.985

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-trans-LTB4

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24058

> <GENERIC_NAME>
Leukotriene B4

$$$$