N-Acetyl-7-O-acetylneuraminic acid .mol
  Mrv1652305231920112D          

 24 24  0  0  0  0            999 V2000
   -1.5210   -1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -1.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0513   -1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    0.0849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5244    0.9099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1901    1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    1.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2389    2.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.3276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9046    0.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -1.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9046   -1.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  7 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000785

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/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>
DUOKWMWKFGDUDQ-GRRZBWEESA-N

> <FORMULA>
C13H21NO10

> <MOLECULAR_WEIGHT>
351.3065

> <EXACT_MASS>
351.116545897

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.724227784820727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-6-[(1R,2R)-1-(acetyloxy)-2,3-dihydroxypropyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-3.122812108666666

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.110863168010248

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.974491308373494

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3427564220072616

> <JCHEM_POLAR_SURFACE_AREA>
182.85

> <JCHEM_REFRACTIVITY>
72.93289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-6-[(1R,2R)-1-(acetyloxy)-2,3-dihydroxypropyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000785

> <GENERIC_NAME>
N-Acetyl-7-O-acetylneuraminic acid

> <SYNONYMS>
7-acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-Nonulosonate; 7-acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-Nonulosonic acid; 7-acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-Nonulosonate; 7-acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-Nonulosonic acid; 7-O-Acetyl-N-acetylneuraminate; 7-O-Acetyl-N-acetylneuraminic acid; N-Acetyl-7-O-acetylneuraminate; N-Acetyl-7-O-acetylneuraminic acid; Neu5,7Ac2

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