Mrv1652303302021142D          

 62 61  0  0  1  0            999 V2000
   27.9399   -8.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9788   -8.9738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0176   -8.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9398   -7.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0563   -8.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2287  -10.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7340  -10.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1958   -8.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9102   -8.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6247   -8.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3392   -8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0537   -8.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7682   -8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4827   -8.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1971   -8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9116   -8.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6261   -8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3405   -8.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0550   -8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7695   -8.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4840   -8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1985   -8.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9129   -8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6274   -8.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3419   -8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3419   -7.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7972  -10.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5117  -10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2262  -10.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9406  -10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6551  -10.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3696  -10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0840  -10.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7985  -10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5130  -10.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2274  -10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9419  -10.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6564  -10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3708  -10.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0853  -10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7998  -10.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5143  -10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5143  -11.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0793   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7937   -7.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5082   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9371   -7.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6517   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3661   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0806   -7.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7951   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5096   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2240   -7.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9385   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6530   -7.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3675   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0820   -7.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7964   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5109   -7.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2254   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2254   -6.0716    0.0000 O   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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  5 25  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
 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42  6  1  0  0  0  0
 42 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  2  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  2  0  0  0  0
  4 61  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB002129

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)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/h7,10,16,19,25,27,52H,4-6,8-9,11-15,17-18,20-24,26,28-51H2,1-3H3/b10-7-,19-16-,27-25-/t52-/m0/s1

> <INCHI_KEY>
GRVGSTWBCPVINB-VWMLCLGZSA-N

> <FORMULA>
C55H100O6

> <MOLECULAR_WEIGHT>
857.3789

> <EXACT_MASS>
856.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
113.30763094264913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
10.82

> <JCHEM_LOGP>
19.616657374333336

> <ALOGPS_LOGS>
-8.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366685

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
263.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002129

> <GENERIC_NAME>
TG(18:3(9Z,12Z,15Z)/16:0/18:0)

$$$$