Mrv0541 02241214422D          

 25 24  0  0  0  0            999 V2000
    7.8609   -0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1539   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954    0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732   -0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -0.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801    0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023   -0.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7095    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1387    0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8609   -0.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651    1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4455   -1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  7  8  1  0  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
 18 24  2  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
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003078

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(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

> <INCHI_KEY>
VBICKXHEKHSIBG-UHFFFAOYSA-N

> <FORMULA>
C21H42O4

> <MOLECULAR_WEIGHT>
358.5558

> <EXACT_MASS>
358.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.63217732266446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
66.76

> <JCHEM_REFRACTIVITY>
103.30949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyceryl stearate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003078

> <GENERIC_NAME>
Glycerol 1-octadecanoate

$$$$