Mrv1572004261620052D          

 37 36  0  0  0  0            999 V2000
   -5.6263    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964    3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563    2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    2.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257    0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556   -0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    1.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    1.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    0.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462    2.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4365    1.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    0.9612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    3.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818    4.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    4.2353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    3.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    1.5849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    1.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    2.8321    0.0000 H   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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  2  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  3  1  0  0  0  0
 29  4  1  0  0  0  0
 30  6  1  0  0  0  0
 31  7  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040316

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h3-4,6-7,9-10,12-13,15-16,22,24-25H,2,5,8,11,14,17-21H2,1H3/b4-3+,7-6+,10-9-,13-12+,16-15+

> <INCHI_KEY>
IXSYVBCFIGEECR-OCNRPWRBSA-N

> <FORMULA>
C23H36O4

> <MOLECULAR_WEIGHT>
376.537

> <EXACT_MASS>
376.261359639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.201190229559934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (5E,8E,11Z,14E,17E)-icosa-5,8,11,14,17-pentaenoate

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
5.050706256333334

> <ALOGPS_LOGS>
-5.15

> <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>
-2.9827691988008223

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
118.09449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (5E,8E,11Z,14E,17E)-icosa-5,8,11,14,17-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

$$$$