Mrv1533007151515372D          

 32 30  0  0  0  0            999 V2000
   -7.8592    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6270   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0560   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9126    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7705    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0560   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9126    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 32 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010341

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CCC(O)=O.CCCCCCCCCCCCCCCCCC(=O)C(O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H42O3.C4H6O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(24)19(2)22;5-3(6)1-2-4(7)8/h19,21-22,24H,3-18H2,1-2H3;1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
SECPBURWFOCMIZ-UHFFFAOYSA-N

> <FORMULA>
C25H48O7

> <MOLECULAR_WEIGHT>
460.652

> <EXACT_MASS>
460.340003886

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
45.41224752489007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxyhenicosan-4-one; butanedioic acid

> <ALOGPS_LOGP>
6.91

> <JCHEM_LOGP>
6.596526884666667

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.201172898057536

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.443854383388352

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0861383191392555

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.99529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxyhenicosan-4-one; succinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010341

> <GENERIC_NAME>
Succistearin

$$$$