2-(13Z-docosenoyl)-3-(13Z-eicosenoyl)-sn-glycerol DG(0:0/22:1(13Z)/20:1(13Z))
  Mrv1652303302021542D          

 51 50  0  0  0  0            999 V2000
   24.1437   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2214   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -7.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4325   -8.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378   -8.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -9.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0039   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8615   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1474   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4333   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7192   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2909   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8627   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3235   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6094   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8953   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1812   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4671   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7529   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -5.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8316   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1175   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4033   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6892   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9751   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8327   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1186   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4045   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9762   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4371   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7230   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0089   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
 31  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB002694

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,43,46H,3-13,15,18,20-42H2,1-2H3/b16-14-,19-17-/t43-/m0/s1

> <INCHI_KEY>
YVOPULQGXWAFRQ-GHJNHKDUSA-N

> <FORMULA>
C45H84O5

> <MOLECULAR_WEIGHT>
705.162

> <EXACT_MASS>
704.631875805

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
92.97792176643148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(13Z)-icos-13-enoyloxy]propan-2-yl (13Z)-docos-13-enoate

> <ALOGPS_LOGP>
10.73

> <JCHEM_LOGP>
15.724937118666665

> <ALOGPS_LOGS>
-7.86

> <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>
215.94209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.74e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(13Z)-icos-13-enoyloxy]propan-2-yl (13Z)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002694

> <GENERIC_NAME>
DG(20:1(13Z)/22:1(13Z)/0:0)

$$$$