Mrv1652303302020052D          

 62 61  0  0  1  0            999 V2000
    6.9552  -15.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250  -15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2472  -15.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170  -16.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5392  -16.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0091  -16.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8313  -16.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3011  -17.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233  -17.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5932  -18.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4154  -18.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8852  -18.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7074  -18.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1772  -19.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9995  -19.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4693  -19.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1169  -20.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2915  -19.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7613  -20.6010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5835  -20.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9359  -19.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7581  -19.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2280  -20.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1105  -18.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9327  -18.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2851  -18.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1073  -18.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4597  -17.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2819  -17.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6342  -16.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4565  -16.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8088  -15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6310  -15.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1009  -16.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9231  -16.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3929  -16.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2151  -16.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6850  -17.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5072  -17.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9770  -18.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4090  -21.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5867  -21.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2344  -22.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7042  -22.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4122  -22.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598  -22.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2376  -23.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8852  -23.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0630  -23.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7106  -24.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884  -24.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360  -25.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7138  -25.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3615  -26.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8313  -26.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4789  -27.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9487  -28.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5964  -29.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0662  -29.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7138  -30.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1837  -31.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1137  -19.8550    0.0000 H   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  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  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
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 55 54  1  4  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 19 62  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB001131

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16,19-20,23,25,27,52H,4-15,17-18,21-22,24,26,28-51H2,1-3H3/t52-/m0/s1

> <INCHI_KEY>
CKVYPEYQBVKVNX-MPLRIKRWSA-N

> <FORMULA>
C55H100O6

> <MOLECULAR_WEIGHT>
857.3789

> <EXACT_MASS>
856.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
114.67935905595625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-(octadec-11-enoyloxy)propyl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.76

> <JCHEM_LOGP>
19.616657374333336

> <ALOGPS_LOGS>
-8.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
263.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-(octadec-11-enoyloxy)propyl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001131

> <GENERIC_NAME>
TG(18:1(11Z)/16:0/18:2(9Z,12Z))[iso3]

$$$$