Mrv0541 05061311272D          

 29 29  0  0  0  0            999 V2000
   -6.7460   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0315   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5826   11.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   12.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   13.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   10.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   12.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7541   11.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9551   12.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0577   13.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   11.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   12.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  2  0  0  0  0
 28 16  1  0  0  0  0
 28 18  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019542

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3

> <INCHI_KEY>
QAQJMLQRFWZOBN-UHFFFAOYSA-N

> <FORMULA>
C22H38O7

> <MOLECULAR_WEIGHT>
414.5329

> <EXACT_MASS>
414.26175357

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.59446753776268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl hexadecanoate

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.007495026666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.170855163660159

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4510618294420246

> <JCHEM_PKA_STRONGEST_BASIC>
-3.568905785975452

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
110.62349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ascorbyl palmitate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019542

> <GENERIC_NAME>
Ascorbyl palmitate

$$$$