Mrv0541 02241200322D          

 23 22  0  0  0  0            999 V2000
   14.9072   -8.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6385   -7.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8727   -8.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6730   -6.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1415   -9.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9763   -6.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4447   -8.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0109   -5.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7135   -9.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3141   -5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9126   -8.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1573   -9.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923   -8.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7371   -8.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7324   -9.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9958  -10.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9958  -10.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047  -11.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047  -11.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9126   -7.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -4.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0799   -4.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6520   -3.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  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  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010202

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+

> <INCHI_KEY>
MCRJLMXYVFDXLS-QGQBRVLBSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.18338990772066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
4.994438087333332

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720819929173768

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.88963064504959

> <JCHEM_PKA_STRONGEST_BASIC>
-1.60871350084006

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
102.58609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hepe

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010202

> <GENERIC_NAME>
12-HEPE

$$$$