Mrv0541 02241219432D          

 18 18  0  0  0  0            999 V2000
   -0.2801   -3.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    0.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -0.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -1.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    1.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    0.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    3.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    1.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  3 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  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
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012049

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(C)(OC1OC(CO)C(O)C(O)C1O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3

> <INCHI_KEY>
WEWBWVMTOYUPHH-UHFFFAOYSA-N

> <FORMULA>
C11H19NO6

> <MOLECULAR_WEIGHT>
261.2717

> <EXACT_MASS>
261.121237345

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.890879259950943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-1.2294280160000004

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199260364821779

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208421962208211

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810842510256697

> <JCHEM_POLAR_SURFACE_AREA>
123.17000000000002

> <JCHEM_REFRACTIVITY>
59.469699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012049

> <GENERIC_NAME>
Lotaustralin

$$$$