Mrv1718005091818462D          

 25 24  0  0  0  0            999 V2000
    5.3513   -0.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770    0.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    2.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -0.4119    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
  3  5  1  0  0  0  0
  5  6  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
 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
  7 25  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11250

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.63217732266441

> <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

> <DRUGBANK_ID>
DB11250

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001566

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glyceryl monostearate

> <SYNONYMS>
Geleol mono and diglycerides; Glycerin monostearate; Glycerol monostearate; Glyceroli monostearas; Glyceryl monooctadecanoate; Glyceryl monopalmitostearate; Glyceryl stearate; Monoglyceryl stearate; Monostearate (glyceride); Monostearin; Stearic acid, monoester with glycerol; Stearoylglycerol

> <PRODUCTS>
Banacos Cica Mask; Cho-A Care Lot 1%; Fresh Med Solution; Mycellcare All in One Serum

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