Marvin  01101116292D          

 26 27  0  0  1  0            999 V2000
    7.1120   -6.4162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1120   -7.2412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3975   -6.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975   -7.6537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6831   -6.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6831   -7.2412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8265   -7.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975   -8.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -7.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -6.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -6.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8265   -6.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976   -5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411   -3.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411   -4.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8265   -3.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8265   -5.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1121   -3.9411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1121   -4.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2555   -3.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2555   -5.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976   -3.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831   -3.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2555   -6.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9699   -6.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410   -6.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  6  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  5 10  1  1  0  0  0
 11 10  1  0  0  0  0
  1 12  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  6  0  0  0
 17 12  1  1  0  0  0
 19 13  1  1  0  0  0
 18 22  1  1  0  0  0
 23 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <ID>
CHEBI:60931

> <NAME>
alpha-D-Galp-(1->3)-D-GalpNAc

> <DEFINITION>
An amino disaccharide consisting of N-acetylgalactosamine having an α-D-galactosyl residue at the 3-position

> <STAR>
3

> <SYNONYM>
WURCS=2.0/2,2,1/[a2112h-1x_1-5_2*NCC/3=O][a2112h-1a_1-5]/1-2/a3-b1; Gal-alpha1,3-GalNAc; alpha-D-galactosyl-(1->3)-N-acetylglucosamine; alpha-D-Gal-(1->3)-D-GalNAc; 2-acetamido-2-deoxy-3-O-alpha-D-galactopyranosyl-D-galactopyranose; (Gal)1 (GalNAc)1

> <IUPAC_NAME>
alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose

> <FORMULA>
C14H25NO11

> <MASS>
383.34840

> <MONOISOTOPIC_MASS>
383.14276

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14-/m1/s1

> <INCHIKEY>
HMQPEDMEOBLSQB-HJZACBRZSA-N

> <KEGG_GLYCAN_ACCESSION>
G03578

> <PUBMED_CITATION>
17006649; 17991151; 19695255

$$$$