Mrv0541 08131209402D          

 26 26  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  1  0  0  0
 11  2  1  0  0  0  0
 11 10  1  6  0  0  0
 12  4  2  0  0  0  0
 12  7  1  4  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
  5 15  1  1  0  0  0
  6 16  1  6  0  0  0
 17  8  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  1  0  0  0
 21  9  1  0  0  0  0
 21 11  1  0  0  0  0
  5 22  1  6  0  0  0
  6 23  1  6  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
  9 26  1  6  0  0  0
M  CHG  1  14  -1
M  END
> <DATABASE_ID>
M2MDB001175

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)C([H])(O)[C@]1([H])O[C@](O)(C[C@]([H])(O)C1([H])N=C(C)[O-])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6-,7?,8?,9+,11+/m0/s1

> <INCHI_KEY>
SQVRNKJHWKZAKO-MMSOYPNASA-M

> <FORMULA>
C11H18NO9

> <MOLECULAR_WEIGHT>
308.2619

> <EXACT_MASS>
308.098156179

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.026749336925782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,4S,6R)-6-carboxy-4,6-dihydroxy-2-[(2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanecarboximidate

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-3.110932817398017

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.325546946312379

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0208421561330248

> <JCHEM_PKA_STRONGEST_BASIC>
2.0972711002478457

> <JCHEM_POLAR_SURFACE_AREA>
183.1

> <JCHEM_REFRACTIVITY>
74.8534

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,4S,6R)-6-carboxy-4,6-dihydroxy-2-[(2S)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20347

> <GENERIC_NAME>
alpha-N-acetylneuraminate

$$$$