Mrv1652303302019502D          

 45 44  0  0  1  0            999 V2000
   34.3025   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3025    0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5881    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5881    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8736    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8736    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.7289    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289    4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710    5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999    6.1283    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  1  0  0  0  0
 19 21  1  4  0  0  0
 22 20  1  0  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
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 38  2  0  0  0  0
 42 39  2  0  0  0  0
 43 36  1  0  0  0  0
 43 38  1  0  0  0  0
 37 44  1  6  0  0  0
 44 39  1  0  0  0  0
 37 45  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000899

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37,40H,3-16,18,20-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
QFAYEXQEVKDUJW-QNGWXLTQSA-N

> <FORMULA>
C39H74O5

> <MOLECULAR_WEIGHT>
623.0019

> <EXACT_MASS>
622.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.24592017566624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(octadecanoyloxy)propyl octadec-9-enoate

> <ALOGPS_LOGP>
10.35

> <JCHEM_LOGP>
13.41944678533333

> <ALOGPS_LOGS>
-7.60

> <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>
187.21950000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(octadecanoyloxy)propyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000899

> <GENERIC_NAME>
DG(18:1(9Z)/18:0/0:0)

$$$$