Mrv1652305221921532D          

 41 40  0  0  1  0            999 V2000
   13.5237   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815   -6.9829    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
   17.0960   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5237   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -3.6829    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 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 21 23  1  4  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
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 34  2  0  0  0  0
 38 35  2  0  0  0  0
 39 32  1  0  0  0  0
 39 34  1  0  0  0  0
 33 40  1  1  0  0  0
 40 35  1  0  0  0  0
 33 41  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB024521

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,33,36H,3-4,6,8-9,14-15,18-19,22-32H2,1-2H3/t33-/m0/s1

> <INCHI_KEY>
DJPSDNJBZWPDDE-XIFFEERXSA-N

> <FORMULA>
C35H58O5

> <MOLECULAR_WEIGHT>
558.832

> <EXACT_MASS>
558.428424966

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
69.77657124554904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(tetradec-9-enoyloxy)propyl octadeca-6,9,12,15-tetraenoate

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
10.193485498666664

> <ALOGPS_LOGS>
-7.28

> <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>
173.28190000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(tetradec-9-enoyloxy)propyl octadeca-6,9,12,15-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024521

> <GENERIC_NAME>
DG(18:4(6Z,9Z,12Z,15Z)/14:1(9Z)/0:0)

$$$$