Mrv1572004261608182D          

 54 53  0  0  1  0            999 V2000
   27.5407   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2552   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2552   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9697   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9697   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2552   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2552   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5407   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8262   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2539   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5394   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3960   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5407   -3.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6841   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5407   -3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9697   -1.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8262   -2.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118   -0.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118   -3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684   -2.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684   -5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2539   -3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -4.6993    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
  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  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 26 24  2  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
 33 31  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 37  2  0  0  0  0
 41 38  2  0  0  0  0
 42 35  1  0  0  0  0
 42 37  1  0  0  0  0
 36 43  1  1  0  0  0
 43 38  1  0  0  0  0
 44  5  1  0  0  0  0
 45  7  1  0  0  0  0
 46 11  1  0  0  0  0
 47 13  1  0  0  0  0
 48 17  1  0  0  0  0
 49 18  1  0  0  0  0
 50 20  1  0  0  0  0
 51 21  1  0  0  0  0
 52 24  1  0  0  0  0
 53 26  1  0  0  0  0
 36 54  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036903

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H64O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,36,39H,3-4,6,8-10,12,14-16,19,22-23,25,27-35H2,1-2H3/b7-5+,13-11+,18-17+,21-20+,26-24+/t36-/m0/s1

> <INCHI_KEY>
JTSRFZCOFLABRD-RMZSKHQRSA-N

> <FORMULA>
C38H64O5

> <MOLECULAR_WEIGHT>
600.925

> <EXACT_MASS>
600.475375161

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
76.48482178092098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

> <ALOGPS_LOGP>
9.13

> <JCHEM_LOGP>
11.527191493666665

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737778694

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
187.08490000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/15:0/0:0)

$$$$