Mrv0541 02231220352D          

 23 22  0  0  1  0            999 V2000
   12.4596   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8721   -3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6971   -3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1096   -4.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9346   -4.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3471   -4.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9346   -5.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3471   -6.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9346   -7.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1096   -7.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6971   -7.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8721   -7.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4596   -7.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6346   -7.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2221   -6.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6346   -5.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2221   -4.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6346   -4.2654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2221   -3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3971   -3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6346   -2.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8721   -2.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4596   -4.2654    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  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  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
  1 21  2  0  0  0  0
  1 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0006245

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-/t19-/m1/s1

> <INCHI_KEY>
PPCHNRUZQWLEMF-LFFPGIGVSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.21322145890687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.200452284

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.365538512332495

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819772150477412

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3267137646609193

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.62349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-hydroxy-arachidonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006245

> <GENERIC_NAME>
18-Hydroxyarachidonic acid

> <SYNONYMS>
(18R)-Hydroxyarachidonate; (18R)-Hydroxyarachidonic acid; 18(R)-Hydroxyeicosatetraenoate; 18(R)-Hydroxyeicosatetraenoic acid; 18-HETE; 18-Hydroxyarachidonate; 18-hydroxyarachidonic acid; 18-Hydroxyeicosatetraenoate; 18-Hydroxyeicosatetraenoic acid; omega-Hydroxyarachidonic acid; w-Hydroxyarachidonic acid

$$$$