Mrv1572004261620042D          

 31 30  0  0  0  0            999 V2000
    7.8557    9.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    8.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    8.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291    7.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    7.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9309    6.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    6.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    5.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459    4.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    3.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690    3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106    3.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805    3.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4222    2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1921    3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8337    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6568    2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6036    2.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4267    2.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9134    3.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7320    3.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2453    2.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725    6.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193    6.7581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441    5.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759    3.7946    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  1  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  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  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  6  1  0  0  0  0
 29  7  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040311

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H42O4/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/h6-7,9-10,22,24-25H,2-5,8,11-21H2,1H3/b7-6+,10-9+

> <INCHI_KEY>
PMJSUEZTCFTBMD-AVQMFFATSA-N

> <FORMULA>
C23H42O4

> <MOLECULAR_WEIGHT>
382.585

> <EXACT_MASS>
382.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.43553673972771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (11E,14E)-icosa-11,14-dienoate

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
6.1364712263333345

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619369539545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843553583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262365

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
114.74469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (11E,14E)-icosa-11,14-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MG(0:0/20:2(11Z,14Z)/0:0)

$$$$