N-Acetyl-9-O-lactoylneuraminic acid.mol
  Mrv1652305231920012D          

 26 26  0  0  0  0            999 V2000
    0.6394    2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1697    1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.9099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -1.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.7401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862    0.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7862    1.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    2.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    2.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.3276    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  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  2  0  0  0  0
 11 19  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000768

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO11/c1-5(16)12(21)25-4-8(19)10(20)11-9(15-6(2)17)7(18)3-14(24,26-11)13(22)23/h5,7-11,16,18-20,24H,3-4H2,1-2H3,(H,15,17)(H,22,23)/t5?,7-,8+,9+,10+,11+,14-/m0/s1

> <INCHI_KEY>
XXNWSGSWDRDYLR-NVZZXFSUSA-N

> <FORMULA>
C14H23NO11

> <MOLECULAR_WEIGHT>
381.3325

> <EXACT_MASS>
381.127110583

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.589700176790075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2-hydroxypropanoyl)oxy]propyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-3.371295912333333

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.10088884434343

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.836081708227458

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3430942462579258

> <JCHEM_POLAR_SURFACE_AREA>
203.07999999999998

> <JCHEM_REFRACTIVITY>
79.12899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[(2-hydroxypropanoyl)oxy]propyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000768

> <GENERIC_NAME>
N-Acetyl-9-O-lactoylneuraminic acid

> <SYNONYMS>
5-(acetylamino)-3,5-dideoxy-9-(2-hydroxypropanoate; 5-(acetylamino)-3,5-dideoxy-9-(2-hydroxypropanoate) D-glycero-D-galacto-2-Nonulosonate; 5-(acetylamino)-3,5-dideoxy-9-(2-hydroxypropanoate) D-glycero-D-galacto-2-Nonulosonic acid; 5-(acetylamino)-3,5-dideoxy-9-(2-hydroxypropanoic acid; 9-O-lactoyl-N-acetylneuraminic acid; N-Acetyl-9-O-lactoylneuraminate; N-Acetyl-9-O-lactoylneuraminic acid; Neu5,8Ac29

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