Marvin  01111114372D          

 15 15  0  0  1  0            999 V2000
   11.9436   -5.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9436   -6.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2291   -4.9243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5147   -5.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2291   -4.0994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6580   -4.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3724   -3.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3724   -5.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9436   -3.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6580   -4.9243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5147   -3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8002   -4.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3724   -6.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0868   -6.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6579   -6.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5  9  1  0  0  0  0
  3  1  1  0  0  0  0
  9  6  1  0  0  0  0
  1 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1  2  1  1  0  0  0
  3  4  1  1  0  0  0
  5 11  1  1  0  0  0
  6  7  1  6  0  0  0
 10  8  1  6  0  0  0
 11 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <ID>
CHEBI:40356

> <NAME>
N-acetyl-alpha-D-galactosamine

> <DEFINITION>
An N-acetyl-D-galactosamine having α-configuration at the anomeric centre.

> <STAR>
3

> <SYNONYM>
WURCS=2.0/1,1,0/[a2112h-1a_1-5_2*NCC/3=O]/1/; TN saccharide component; Tn saccharide component; TN saccharide; Tn saccharide; TN antigen saccharide component; Tn antigen saccharide component; TN antigen saccharide; Tn antigen saccharide; Tn; N-acetyl-alpha-D-galactosamine; GalNAc-alpha; alpha-GalpNAc; alpha-GalNAc; 2-(acetylamino)-2-deoxy-alpha-D-galactopyranose

> <IUPAC_NAME>
2-acetamido-2-deoxy-alpha-D-galactopyranose

> <FORMULA>
C8H15NO6

> <MASS>
221.20780

> <MONOISOTOPIC_MASS>
221.08994

> <CHARGE>
0

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

> <CAS_REGISTRY_NUMBER>
14215-68-0

> <REAXYS_REGISTRY_NUMBER>
1429040

> <CHEMIDPLUS>
14215-68-0

> <METACYC_ACCESSION>
CPD-3604

> <PUBMED_CITATION>
15936003; 17991151; 19443021; 2800471; 30583222; 3378242

$$$$