Marvin  05171110112D          

 15 15  0  0  1  0            999 V2000
   -3.7417    1.2167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7417    0.3917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0296   -0.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3176    0.3917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3176    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    1.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573    1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598    2.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -0.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    1.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555   -0.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -0.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  3  9  1  1  0  0  0
  2  3  1  0  0  0  0
  5 10  1  0  0  0  0
  3  4  1  0  0  0  0
  2 11  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  1  0  0  0
 13 15  2  0  0  0  0
M  END
> <ID>
CHEBI:506227

> <NAME>
N-acetyl-D-glucosamine

> <DEFINITION>
The D isomer of N-acetylglucosamine.

> <STAR>
3

> <SYNONYM>
WURCS=2.0/1,1,0/[a2122h-1x_1-5_2*NCC/3=O]/1/; N-Acetylchitosamine; N-Acetylchitosamine; N-acetyl-D-glucosamine; N-Acetyl-D-glucosamine; GlcNAc; GlcNAc; 2-Acetamido-2-deoxy-D-glucose; 2-Acetamido-2-deoxy-D-glucose

> <IUPAC_NAME>
2-acetamido-2-deoxy-D-glucopyranose

> <FORMULA>
C8H15NO6

> <MASS>
221.20780

> <MONOISOTOPIC_MASS>
221.08994

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1

> <INCHIKEY>
OVRNDRQMDRJTHS-RTRLPJTCSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1913592

> <CAS_REGISTRY_NUMBER>
7512-17-6

> <DRUGBANK_ACCESSION>
DB00141

> <KEGG_COMPOUND_ACCESSION>
C00140

> <PDBECHEM_ACCESSION>
NAG

> <PUBMED_CITATION>
11950472; 21487204; 6174502; 7688662

$$$$