Mrv2104 05262314352D          

 31 31  0  0  0  0            999 V2000
   -7.3272   13.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6127   13.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8983   13.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838   13.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   13.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   13.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404   13.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   13.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   13.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   13.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   13.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   13.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   13.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   13.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754   13.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899   13.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043   13.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477   13.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9622   13.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188   13.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4304   13.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824   13.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767   13.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5699   14.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9622   12.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188   14.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019   12.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8029   13.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054   15.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333   13.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629   14.2915    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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 24  2  0  0  0  0
 30 18  1  0  0  0  0
 30 20  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337711

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,27-28H,2-18H2,1H3

> <INCHI_KEY>
LITUBCVUXPBCGA-UHFFFAOYNA-N

> <FORMULA>
C24H42O7

> <MOLECULAR_WEIGHT>
442.593

> <EXACT_MASS>
442.293053692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.9147759032197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
5.896632356666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.592430241620574

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.24973622689256

> <JCHEM_PKA_STRONGEST_BASIC>
-3.568905785975451

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
119.82549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ascorbyl stearate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0337711

> <GENERIC_NAME>
Ascorbyl stearate

$$$$