Mrv1652303302020102D          

 24 23  0  0  1  0            999 V2000
   22.4141   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9572   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6717   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3862   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1006   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8151   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2440   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9585   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6730   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3874   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1019   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8163   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5308   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2453   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9597   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -6.0854    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  5  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB001202

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1

> <INCHI_KEY>
QHZLMUACJMDIAE-SFHVURJKSA-N

> <FORMULA>
C19H38O4

> <MOLECULAR_WEIGHT>
330.5026

> <EXACT_MASS>
330.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.310638658789784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
5.082039879666667

> <ALOGPS_LOGS>
-4.85

> <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>
94.10749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001202

> <GENERIC_NAME>
MG(16:0/0:0/0:0)

$$$$