Mrv0541 02231219582D          

 23 22  0  0  1  0            999 V2000
   22.0450  -18.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3319  -16.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6174  -18.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7594  -19.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4740  -19.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0450  -19.3458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1884  -19.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3305  -19.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9029  -19.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6160  -19.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1884  -17.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6160  -18.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4740  -16.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9029  -16.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4740  -16.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9015  -18.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0450  -16.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7594  -15.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6160  -16.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9015  -17.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3305  -15.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6160  -16.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6174  -17.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  2 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  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
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004680

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-/t19-/m1/s1

> <INCHI_KEY>
JEKNPVYFNMZRJG-STHMYGMFSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.27809968707892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
5.356359744

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.76794360696508

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819772010311794

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5881016361030094

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.4695

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16R-hete

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004680

> <GENERIC_NAME>
16(R)-HETE

> <SYNONYMS>
16R-HETE; 16R-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoate; 16R-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid

$$$$