Mrv0541 02251208072D          

 25 24  0  0  1  0            999 V2000
   11.7811  -11.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1936  -10.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0186  -10.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4311  -10.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2561  -10.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6686   -9.3063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2561   -8.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4936   -9.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9061  -10.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7312  -10.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1437  -10.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7312  -11.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1437  -12.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7312  -12.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1437  -13.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7312  -14.3077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1437  -15.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9061  -14.3077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4936  -15.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4936  -13.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6686  -13.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2561  -12.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4311  -12.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0186  -12.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0186  -13.5932    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040958

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m1/s1

> <INCHI_KEY>
IXAQOQZEOGMIQS-BZIKWXEGSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.16654109384267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.0506450699999985

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.658863253317975

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475339418208748

> <JCHEM_PKA_STRONGEST_BASIC>
-1.575973533829957

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
104.3465

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
15-Epi-lipoxin A4

$$$$