Mrv0541 02251208062D          

 28 27  0  0  1  0            999 V2000
   18.1500  -14.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4356  -14.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7211  -14.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0066  -14.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2922  -14.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5777  -14.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632  -14.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632  -13.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1487  -13.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1487  -12.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4342  -11.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632  -11.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5777  -12.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2922  -11.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2922  -11.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0066  -10.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0066   -9.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2922   -9.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2922   -8.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5777   -8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5777   -7.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2922   -6.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -6.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1487   -7.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4342   -6.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7198   -7.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1487   -8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4342   -8.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029112

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O5/c1-2-3-4-5-7-10-13-16-21(26)17-14-11-8-6-9-12-15-18-23(27)28-22(19-24)20-25/h6-7,9-11,13-14,16,21-22,24-26H,2-5,8,12,15,17-20H2,1H3/b9-6-,10-7-,14-11-,16-13+/t21-/m1/s1

> <INCHI_KEY>
SSHLWLAPLZCWOT-XYOZOUKRSA-N

> <FORMULA>
C23H38O5

> <MOLECULAR_WEIGHT>
394.5448

> <EXACT_MASS>
394.271924326

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.88910785704906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (5Z,8Z,11S,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.181816846

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619367999383

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372842011322

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087117775248538

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
118.49339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (5Z,8Z,11S,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029112

> <GENERIC_NAME>
11-Hydroxyeicosatetraenoate glyceryl ester

$$$$