N-Glycolylneuraminic acid.mol
  Mrv0541 02231218462D          

 22 22  0  0  0  0            999 V2000
    1.5210    1.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    0.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0513    0.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    0.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244   -0.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5244   -1.1161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1901   -1.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -1.5286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2389   -2.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    0.1214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9046   -0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    0.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9046    1.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    1.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    2.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -1.1161    0.0000 O   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
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000833

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1

> <INCHI_KEY>
FDJKUWYYUZCUJX-AJKRCSPLSA-N

> <FORMULA>
C11H19NO10

> <MOLECULAR_WEIGHT>
325.2693

> <EXACT_MASS>
325.100895833

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.66874184523551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-2,4-dihydroxy-5-(2-hydroxyacetamido)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-4.381185565

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.078213729825416

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9169608253505808

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741940631062587

> <JCHEM_POLAR_SURFACE_AREA>
197.01

> <JCHEM_REFRACTIVITY>
65.4836

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-glycolylneuraminic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000833

> <GENERIC_NAME>
N-Glycolylneuraminic acid

> <SYNONYMS>
3,5-dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonate; 3,5-dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonic acid; GcNeu; N-Glycoloyl-neuraminate; N-Glycoloylneuraminate; N-Glycoloylneuraminic acid; N-Glycolylneuraminate; N-Glycolylneuraminic acid; NGNA

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