Mrv1572004261607342D          

 51 50  0  0  1  0            999 V2000
    8.2622   -6.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9246   -6.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817   -6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3441   -5.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1012   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7636   -5.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681   -3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5207   -6.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1832   -5.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0885   -4.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7510   -4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6563   -3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3188   -3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0758   -3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7383   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266   -3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6436   -2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7890   -2.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8866   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2241   -2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085   -2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4797   -3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0475   -2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3851   -2.5301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4671   -1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9656   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8173   -3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3724   -1.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0602   -3.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8046   -2.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6280   -2.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6690   -4.9887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6154   -6.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -2.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822   -4.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3315   -4.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5080   -4.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617   -2.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1705   -4.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1422   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 36  2  0  0  0  0
 40 37  2  0  0  0  0
 41 34  1  0  0  0  0
 41 36  1  0  0  0  0
 35 42  1  1  0  0  0
 42 37  1  0  0  0  0
 43 11  1  0  0  0  0
 44 13  1  0  0  0  0
 45 14  1  0  0  0  0
 46 16  1  0  0  0  0
 47 17  1  0  0  0  0
 48 18  1  0  0  0  0
 49 21  1  0  0  0  0
 50 23  1  0  0  0  0
 35 51  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036622

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)O[C@@]([H])(CO)COC(=O)CCCCC([H])=C([H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,21,23,35,38H,3-10,12,15,19-20,22,24-34H2,1-2H3/b13-11+,16-14+,18-17+,23-21+/t35-/m0/s1

> <INCHI_KEY>
NMSWJOWPISSOTH-SJUNOVKJSA-N

> <FORMULA>
C37H64O5

> <MOLECULAR_WEIGHT>
588.914

> <EXACT_MASS>
588.475375161

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
74.84965680671553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(9E)-hexadec-9-enoyloxy]-3-hydroxypropyl (6E,9E,12E)-octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
9.39

> <JCHEM_LOGP>
11.444544485333331

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778401057255

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755664

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
181.36730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(9E)-hexadec-9-enoyloxy]-3-hydroxypropyl (6E,9E,12E)-octadeca-6,9,12-trienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(18:3(6Z,9Z,12Z)/16:1(9Z)/0:0)

$$$$