Mrv0541 02241200542D          

 25 24  0  0  0  0            999 V2000
   14.4027  -17.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4020  -16.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6926  -13.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4067  -13.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4058  -13.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9778  -13.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1215  -13.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4064  -14.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1199  -13.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5485  -11.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6923  -15.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2637  -13.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8357  -13.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8347  -13.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5492  -12.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2627  -10.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6929  -15.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5489  -13.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8350  -12.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2621  -10.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9839  -16.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5482  -12.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1202  -12.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5472   -9.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9762   -9.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010410

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-

> <INCHI_KEY>
AOPOCGPBAIARAV-WEKRNNBPSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.4492

> <EXACT_MASS>
350.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.78097284582338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z,8E,10E,14Z,16E)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
2.5328159533333334

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.606923475356155

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6463452057547805

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1142068120274042

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
105.61709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
RvE1

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010410

> <GENERIC_NAME>
Resolvin E1

$$$$