Mrv1572004261607592D          

 50 49  0  0  1  0            999 V2000
   22.5394  -11.7118    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
   23.2539  -11.2993    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
   23.2539  -10.4743    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
   23.9684  -10.0618    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
   23.9684   -9.2368    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
   24.6828   -8.8243    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
   24.6828   -7.9993    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
   25.3973   -7.5868    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
   25.3973   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973   -4.2868    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
   24.6828   -6.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8262   -6.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828   -5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118   -3.8743    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  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  1  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 17  1  0  0  0  0
 45 18  1  0  0  0  0
 46 20  1  0  0  0  0
 47 21  1  0  0  0  0
 48 24  1  0  0  0  0
 49 26  1  0  0  0  0
 36 50  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036794

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=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/C38H68O5/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/h17-18,20-21,24,26,36,39H,3-16,19,22-23,25,27-35H2,1-2H3/b18-17+,21-20+,26-24+/t36-/m0/s1

> <INCHI_KEY>
KXYFPUGPNWXJSL-MQLKQTICSA-N

> <FORMULA>
C38H68O5

> <MOLECULAR_WEIGHT>
604.957

> <EXACT_MASS>
604.50667529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
79.15650273284487

> <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)-icosa-5,8,11-trienoate

> <ALOGPS_LOGP>
10.01

> <JCHEM_LOGP>
12.251034806999998

> <ALOGPS_LOGS>
-7.71

> <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>
184.85170000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(20:3(5Z,8Z,11Z)/15:0/0:0)

$$$$