Mrv1652309272007302D          

 25 24  0  0  0  0            999 V2000
 9996.1192 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4046 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6899 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9750 9998.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2604 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5436 9998.7576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9991.8289 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.1142 9998.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5436 9997.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6899 9999.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8339 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5487 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2635 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9781 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6936 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4070 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1226 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8360 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5515 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2670 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9805 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6959 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.4135 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.1269 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.8425 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7  8  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
M  END
> <DATABASE_ID>
CDB001192

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1

> <INCHI_KEY>
VBICKXHEKHSIBG-FQEVSTJZSA-N

> <FORMULA>
C21H42O4

> <MOLECULAR_WEIGHT>
358.5558

> <EXACT_MASS>
358.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.48062423641234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
5.971177209666667

> <ALOGPS_LOGS>
-5.52

> <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>
103.30949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001192

> <GENERIC_NAME>
MG(18:0/0:0/0:0)

$$$$