Mrv0541 02251208092D          

 27 26  0  0  1  0            999 V2000
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   15.0460  -18.9772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2210  -18.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8085  -18.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9835  -18.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5824  -18.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7804  -18.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9835  -19.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4585  -18.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0460  -17.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2210  -17.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8085  -16.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1585  -16.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7460  -16.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210  -16.1193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5085  -16.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085  -15.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210  -14.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085  -13.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6835  -13.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710  -13.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460  -13.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0335  -12.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085  -12.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085  -11.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085  -13.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3835  -12.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012643

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6-8,12-13,17-18,21-22,25-27H,1,5,9-11,14-16H2,(H,23,24)/b4-3+,6-2-,12-7+,13-8-/t17-,18-/m0/s1

> <INCHI_KEY>
UZWWTCBNUQJEPB-WLMOLUCVSA-N

> <FORMULA>
C20H32O7

> <MOLECULAR_WEIGHT>
384.4639

> <EXACT_MASS>
384.214803378

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.109219344296555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6Z,8E,10E,12S,14Z)-5,12,20,20,20-pentahydroxyicosa-6,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
1.924531570333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.420957282446185

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646344899618255

> <JCHEM_PKA_STRONGEST_BASIC>
-1.274937334957762

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
107.9902

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8E,10E,12S,14Z)-5,12,20,20,20-pentahydroxyicosa-6,8,10,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0012643

> <GENERIC_NAME>
20-Trihydroxy-leukotriene-B4

> <SYNONYMS>
(6Z,8E,10E,14Z)-(5S,12R)-5,12-di-20-tri-hydroxyeicosa-6,8,10,14-tetraenoate; (6Z,8E,10E,14Z)-(5S,12R)-5,12-di-20-tri-hydroxyeicosa-6,8,10,14-tetraenoic acid; 20-OH(,3)-LTB4

$$$$