Mrv1652303302020052D          

 63 62  0  0  0  0            999 V2000
   -4.5226   10.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   11.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   11.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   12.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   12.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   13.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   13.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   14.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   14.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   15.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884   15.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   16.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   16.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   17.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487   17.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   18.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   18.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690   17.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   18.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091   19.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792   19.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   20.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091   21.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192   21.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690   21.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   22.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   23.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690   24.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   24.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   25.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   26.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   26.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   27.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   28.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690   28.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   29.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492   29.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192   30.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294   30.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994   31.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096   31.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492   18.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792   17.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192   17.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294   17.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492   16.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0893   15.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192   14.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   14.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0893   13.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294   12.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   12.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994   11.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695   10.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994    9.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395    8.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2496    8.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    8.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5999    8.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1400    7.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9501    7.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 21 43  1  0  0  0  0
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 45 47  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
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 56 55  1  4  0  0  0
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 57 58  1  0  0  0  0
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 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001133

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-20,22-23,54H,4-18,21,24-53H2,1-3H3

> <INCHI_KEY>
FUPOUCRLDGEIDS-UHFFFAOYSA-N

> <FORMULA>
C57H106O6

> <MOLECULAR_WEIGHT>
887.4479

> <EXACT_MASS>
886.798941124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
120.32931800995314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(octadec-11-enoyloxy)-2-(octadecanoyloxy)propyl octadec-11-enoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
20.867716361000003

> <ALOGPS_LOGS>
-8.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
271.1295

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(octadec-11-enoyloxy)-2-(octadecanoyloxy)propyl octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001133

> <GENERIC_NAME>
TG(18:1(11Z)/18:0/18:1(11Z))[iso3]

$$$$