3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid.mol
  Mrv0541 02231218312D          

 18 17  0  0  0  0            999 V2000
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 10  1  0  0  0  0
 14 15  2  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000425

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O9/c10-2-5(13)7(15)8(16)6(14)3(11)1-4(12)9(17)18/h3,5-8,10-11,13-16H,1-2H2,(H,17,18)/t3-,5-,6+,7+,8+/m0/s1

> <INCHI_KEY>
FQHUAUMYHAJTDH-IMSDGWMTSA-N

> <FORMULA>
C9H16O9

> <MOLECULAR_WEIGHT>
268.2179

> <EXACT_MASS>
268.07943211

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
23.697813220237066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5R,6R,7R,8S)-4,5,6,7,8,9-hexahydroxy-2-oxononanoic acid

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-3.6660360663333327

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.494661644989936

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.841392941107446

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742117278153772

> <JCHEM_POLAR_SURFACE_AREA>
175.75

> <JCHEM_REFRACTIVITY>
54.2038

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
siaX

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000425

> <GENERIC_NAME>
3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid

> <SYNONYMS>
2-KDN; 2-Keto-3-deoxy-D-glycero-D-galacto-nononate; 2-Keto-3-deoxy-D-glycero-D-galacto-nononic acid; 2-Oxo-3-deoxy-D-glycero-galactononulosonate; 2-Oxo-3-deoxy-D-glycero-galactononulosonic acid; 3-Deoxy-D-glycero-D-galacto-2-nonulosonate; 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid; 3-deoxy-D-glycero-D-galacto-Nonulosonate; 3-deoxy-D-glycero-D-galacto-Nonulosonic acid; 3-deoxyglycero-galacto-nonulosonate; 3-deoxyglycero-galacto-nonulosonic acid; 3-Deoxyglycerogalacto-2-nonulopyranosonate; 3-Deoxyglycerogalacto-2-nonulopyranosonic acid; Deoxy-kdn; KDN; Sialosonate; Sialosonic acid; siaX

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