Mrv1572004261608582D          

 59 58  0  0  1  0            999 V2000
  -16.6914   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1742  -10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9770   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4598  -10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2625   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7453  -10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5480   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0308  -10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8336   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3163  -10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1191   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6019  -10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4046   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8874  -10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6901   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1729  -10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9757   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585  -10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2612   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5467   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8323   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1178   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7440   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6888   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0295   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848  -10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -9.2881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2586   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993  -10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137  -10.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6019  -11.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8874   -9.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7440  -10.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1729   -8.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0295  -10.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150   -8.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -9.7006    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  2  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 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  2  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
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 45 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 41  1  0  0  0  0
 47 42  1  0  0  0  0
 48 43  1  0  0  0  0
 49 46  2  0  0  0  0
 50 47  2  0  0  0  0
 51 44  1  0  0  0  0
 51 46  1  0  0  0  0
 45 52  1  6  0  0  0
 52 47  1  0  0  0  0
 53 12  1  0  0  0  0
 54 14  1  0  0  0  0
 55 18  1  0  0  0  0
 56 20  1  0  0  0  0
 57 28  1  0  0  0  0
 58 30  1  0  0  0  0
 45 59  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM037143

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,28,30,45,48H,3-11,13,15-17,19,21-27,29,31-44H2,1-2H3/b14-12+,20-18+,30-28+/t45-/m0/s1

> <INCHI_KEY>
VOJMKRSTEQMACO-ZQPZLVEPSA-N

> <FORMULA>
C47H86O5

> <MOLECULAR_WEIGHT>
731.2

> <EXACT_MASS>
730.647525869

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
96.43319848408062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propyl tetracosanoate

> <ALOGPS_LOGP>
10.84

> <JCHEM_LOGP>
16.252152791999997

> <ALOGPS_LOGS>
-7.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
226.26070000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propyl tetracosanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(24:0/20:3(8Z,11Z,14Z)/0:0)

$$$$