Mrv0541 04191212032D          

 16 15  0  0  1  0            999 V2000
   12.1995   -5.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4851   -5.8626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7706   -5.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0561   -5.8626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3417   -5.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1995   -4.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706   -4.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0561   -6.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3417   -4.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9140   -5.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271   -5.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127   -5.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4851   -6.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995   -7.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9140   -6.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995   -7.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2 13  1  6  0  0  0
  3  2  1  0  0  0  0
  3  7  1  6  0  0  0
  4  3  1  0  0  0  0
  4  8  1  6  0  0  0
  5  4  1  0  0  0  0
  5  9  1  1  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00141

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
N-Acetyl-D-glucosamine

> <SYNONYMS>
2-Acetamido-2-deoxy-D-glucose; GlcNAc; Glucosamine Complex; N-Acetylchitosamine

> <BRANDS>
Aflexa; GS-500; Maxi GS; Natures Blend Glucosamine

> <CHEMICAL_FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.2078

> <EXACT_MASS>
221.089937217

> <IUPAC_NAME>
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=MBLBDJOUHNCFQT-LXGUWJNJSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_ACIDIC_PKA>
11.56

> <JCHEM_BASIC_PKA>
-1.2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-2.1

> <JCHEM_LOGP>
-3.9

> <ALOGPS_LOGS>
-0.18

> <JCHEM_POLARIZABILITY>
20.49

> <JCHEM_POLAR_SURFACE_AREA>
127.09

> <JCHEM_REFRACTIVITY>
48.45

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

$$$$