Mrv1652304052008032D          

 44 43  0  0  0  0            999 V2000
    6.2531   10.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960   11.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014   12.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   11.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   10.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570   10.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   10.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   10.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   10.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    9.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123    8.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176    7.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    7.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854    6.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    6.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    5.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    4.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155   11.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   11.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   11.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0921   11.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7546   11.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6599   12.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5116   11.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1741   11.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9311   11.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0258   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3633   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    9.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2150    9.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3097    8.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0667    7.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7292    8.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4863    8.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1487    8.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0541    9.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7165    9.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6219   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8648   11.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7702   11.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672   10.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  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
  1 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
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096526

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,37,40H,3-4,6,8-10,12,14-16,21-22,24,26-36H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,25-23-

> <INCHI_KEY>
IAFKLCDFTGOUGB-YKVFHVBNSA-N

> <FORMULA>
C39H66O5

> <MOLECULAR_WEIGHT>
614.9383

> <EXACT_MASS>
614.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.45486669399628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

> <ALOGPS_LOGP>
9.34

> <JCHEM_LOGP>
11.971760158666665

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427727251

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475121006

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
191.6859

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096526

> <GENERIC_NAME>
DG(18:1n9/0:0/18:4n3)

$$$$