Mrv1652303302021362D          

 65 64  0  0  1  0            999 V2000
   16.8197  -10.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2487   -9.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1053   -9.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5342  -11.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3909   -8.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9632  -10.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2474  -16.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9618  -16.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2474  -17.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9618  -15.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5329  -18.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6764  -15.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5329  -18.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6764  -14.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8185  -19.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3909  -14.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8185  -20.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3909  -13.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1040  -20.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1053  -12.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1040  -21.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1053  -11.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8185   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1040   -9.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5329   -9.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3894   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2474   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6751   -9.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9618   -9.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3894  -21.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8197  -11.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8210   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172  -11.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5354   -9.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1066   -9.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -11.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6764   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172  -10.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2499   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -12.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1079   -7.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8223   -6.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3921   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5316  -10.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5342   -9.5012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.1079   -7.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8223   -5.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461   -9.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5342  -10.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883  -13.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9645   -9.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6776   -9.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3933   -8.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5367   -5.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5316   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8197   -9.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3909   -9.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883  -14.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6789   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3933   -9.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5367   -4.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9632   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737  -14.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2512   -4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 50  1  0  0  0  0
 46  2  1  6  0  0  0
  2 63  1  0  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
  4 32  2  0  0  0  0
  5 58  2  0  0  0  0
  6 63  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 38  1  0  0  0  0
 31 49  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 44  1  0  0  0  0
 37 41  1  0  0  0  0
 38 58  1  0  0  0  0
 39 45  1  0  0  0  0
 40 52  1  0  0  0  0
 41 51  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 53  1  0  0  0  0
 45 56  1  0  0  0  0
 46 50  1  0  0  0  0
 46 57  1  0  0  0  0
 47 54  1  0  0  0  0
 48 55  1  0  0  0  0
 49 56  2  0  0  0  0
 51 59  1  0  0  0  0
 52 60  1  0  0  0  0
 53 63  1  0  0  0  0
 54 61  1  0  0  0  0
 55 62  1  0  0  0  0
 59 64  1  0  0  0  0
 60 61  2  0  0  0  0
 62 65  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB002432

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h25,27-28,31,56H,4-24,26,29-30,32-55H2,1-3H3/b28-25-,31-27-/t56-/m1/s1

> <INCHI_KEY>
OWMDNFFJJVRJMG-BMPUKRIOSA-N

> <FORMULA>
C59H110O6

> <MOLECULAR_WEIGHT>
915.5011

> <EXACT_MASS>
914.830241252

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
123.14017845253564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (11Z)-icos-11-enoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
21.756853691000003

> <ALOGPS_LOGS>
-8.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
280.33149999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.01e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (11Z)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002432

> <GENERIC_NAME>
TG(20:1(11Z)/18:1(9Z)/18:0)

$$$$