Mrv1652305221921352D          

 45 44  0  0  1  0            999 V2000
   10.2453    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6743    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6743    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    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
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    4.3974    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  2  0  0  0  0
  8  6  1  0  0  0  0
  7  9  1  4  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 12 14  1  4  0  0  0
 13 15  1  4  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  4  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  4  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 24 26  1  4  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
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 38  2  0  0  0  0
 42 39  2  0  0  0  0
 43 36  1  0  0  0  0
 43 38  1  0  0  0  0
 37 44  1  1  0  0  0
 44 39  1  0  0  0  0
 37 45  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB024256

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,37,40H,3-4,6,8-9,14-15,18,21,23,25-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
QSZQNXRKRGRBGH-QNGWXLTQSA-N

> <FORMULA>
C39H64O5

> <MOLECULAR_WEIGHT>
612.9225

> <EXACT_MASS>
612.475375158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.27660547694803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(tetradec-9-enoyloxy)propan-2-yl docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
8.63

> <JCHEM_LOGP>
11.609838501999999

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755655

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
192.80250000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(tetradec-9-enoyloxy)propan-2-yl docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024256

> <GENERIC_NAME>
DG(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

$$$$