Mrv0541 02241200332D          

 25 24  0  0  0  0            999 V2000
    9.5570  -11.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2715  -10.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9859  -11.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7004  -10.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7004   -9.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4149   -9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1293   -9.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8439   -9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5583   -9.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2728   -9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2728   -8.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9873   -8.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9873   -7.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2728   -6.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2728   -6.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1492   -5.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1640   -5.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7426   -4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7574   -4.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3359   -3.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3508   -3.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8996   -4.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4149   -8.6283    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
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  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
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 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
  6 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010213

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+

> <INCHI_KEY>
SWTYBBUBEPPYCX-VIIQGJSXSA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.4877

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.99957156351109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
5.521653760666666

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720826441407528

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885498553524893

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087106537078606

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
112.90469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-HDoHE

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010213

> <GENERIC_NAME>
17-HDoHE

$$$$