Mrv0541 02241200322D          

 23 22  0  0  0  0            999 V2000
    8.7123   -9.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268   -9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1413   -9.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8557   -9.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5702   -9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847   -9.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9992   -9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7137   -9.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4281   -9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1426   -9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8571   -9.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715   -9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2861   -9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0005   -9.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7150   -9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4295   -9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1440   -9.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8584   -9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5729   -9.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2874   -9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5781   -8.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2874   -8.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0019   -9.6971    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
  5 21  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010209

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h3-5,8-12,14,16,19,21H,2,6-7,13,15,17-18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,14-12+,16-3-

> <INCHI_KEY>
UDXLGBLAJBYLSZ-XBCQTNLFSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.009039974710646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoic acid

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
4.994438087333332

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.6901511531395

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771997516783

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6221280426113074

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
102.58609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010209

> <GENERIC_NAME>
15-HEPE

$$$$