Mrv1652303302020112D          

 28 27  0  0  1  0            999 V2000
   22.4149   -6.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7398   -7.3232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0646   -6.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0901   -7.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3895   -7.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2829   -7.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2576   -7.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995   -7.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5284   -7.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429   -6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9574   -7.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6719   -6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3864   -7.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1010   -6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8155   -7.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5300   -6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2445   -7.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9590   -6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6735   -7.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880   -6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1025   -7.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8170   -6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5315   -7.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2460   -6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9605   -7.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6750   -6.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6750   -6.0857    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
  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  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  1  0  0  0  0
 23 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  5  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB001208

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h22,24-25H,2-21H2,1H3/t22-/m0/s1

> <INCHI_KEY>
UMEKPPOFCOUEDT-QFIPXVFZSA-N

> <FORMULA>
C23H46O4

> <MOLECULAR_WEIGHT>
386.6089

> <EXACT_MASS>
386.33960996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.905443482789565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl icosanoate

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
6.8603145396666685

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
112.51149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl icosanoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001208

> <GENERIC_NAME>
MG(20:0/0:0/0:0)

$$$$