Mrv1572004261607172D          

 55 54  0  0  1  0            999 V2000
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  -10.1724    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3145    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6894    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    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
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 54 22  1  0  0  0  0
 37 55  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036492

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,37,40H,3-4,6,8-10,12,15,19,21,23-36H2,1-2H3/b7-5+,13-11+,16-14+,18-17+,22-20+/t37-/m0/s1

> <INCHI_KEY>
CMBHKSKRJUUOQH-FYRMZYBZSA-N

> <FORMULA>
C39H66O5

> <MOLECULAR_WEIGHT>
614.952

> <EXACT_MASS>
614.491025225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
78.30184711094121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(9E)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

> <ALOGPS_LOGP>
9.26

> <JCHEM_LOGP>
11.971760158666665

> <ALOGPS_LOGS>
-7.57

> <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>
191.68590000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(9E)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(16:1(9Z)/20:4(8Z,11Z,14Z,17Z)/0:0)

$$$$