Mrv1652303302019552D          

 53 52  0  0  1  0            999 V2000
  -16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2006    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2006    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4861    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4861    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7716    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7716    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0572    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0572    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6282    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9137    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1993    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5178    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 19 21  1  4  0  0  0
 20 22  1  4  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 45 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 41  1  0  0  0  0
 47 42  1  0  0  0  0
 48 43  1  0  0  0  0
 49 46  2  0  0  0  0
 50 47  2  0  0  0  0
 51 44  1  0  0  0  0
 51 46  1  0  0  0  0
 45 52  1  1  0  0  0
 52 47  1  0  0  0  0
 45 53  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000984

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45,48H,3-16,21-44H2,1-2H3/t45-/m0/s1

> <INCHI_KEY>
FZERQYTVWAKJPN-GWHBCOKCSA-N

> <FORMULA>
C47H88O5

> <MOLECULAR_WEIGHT>
733.1986

> <EXACT_MASS>
732.663175926

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
99.18605255672708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(docos-13-enoyloxy)-3-hydroxypropan-2-yl docos-13-enoate

> <ALOGPS_LOGP>
10.83

> <JCHEM_LOGP>
16.614074448666667

> <ALOGPS_LOGS>
-7.90

> <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>
225.14410000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.28e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(docos-13-enoyloxy)-3-hydroxypropan-2-yl docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000984

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

$$$$