Mrv0541 02241220562D          

 30 27  0  0  0  0            999 V2000
   -6.7160   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -0.2475    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.5034    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5034   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2659    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.7770    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  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  CHG  2  20  -1  24  -1
M  END
> <DATABASE_ID>
FDB008888

> <DATABASE_NAME>
foodb

> <SMILES>
CC([O-])=O.OCC(O)CO.CCCCCCCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2.C3H8O3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;1-2(3)4/h2-17H2,1H3,(H,19,20);3-6H,1-2H2;1H3,(H,3,4)/p-2

> <INCHI_KEY>
SXDLKWGWFAGDBY-UHFFFAOYSA-L

> <FORMULA>
C23H46O7

> <MOLECULAR_WEIGHT>
434.6071

> <EXACT_MASS>
434.324353826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16408445195933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2,3-triol acetate octadecanoate

> <JCHEM_LOGP>
7.145720107666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
97.1227

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
glycerol acetate n-octadecanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008888

> <GENERIC_NAME>
Acetostearin

$$$$