Mrv1652305231920252D          

 24 24  0  0  1  0            999 V2000
    0.3822   -0.4465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3822    0.3859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3368   -0.8666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2563   -1.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368    0.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -1.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    0.3859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2222    2.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    1.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -2.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    0.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    2.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    2.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -2.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    1.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    1.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    2.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  1  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 18 24  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022250

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)N[C@@H]1[C@H](C[C@](O)(O[C@H]1C(O)C(O)CO)C(O)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7?,8-,9+,10?,11+,13-/m0/s1

> <INCHI_KEY>
LVBIMVQYUKOENY-FODKYPIKSA-N

> <FORMULA>
C13H21NO10

> <MOLECULAR_WEIGHT>
351.3065

> <EXACT_MASS>
351.116545897

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.773492079057053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-4-(acetyloxy)-5-acetamido-2-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-3.122812108666666

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.104728122755153

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.974484150880322

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3435179633406342

> <JCHEM_POLAR_SURFACE_AREA>
182.84999999999997

> <JCHEM_REFRACTIVITY>
72.93289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-4-(acetyloxy)-5-acetamido-2-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022250

> <GENERIC_NAME>
N-Acetyl-4-O-acetylneuraminic acid

$$$$