Marvin  09021012122D          

 26 27  0  0  1  0            999 V2000
   12.5044   -5.3892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2189   -4.9767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5044   -6.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7900   -4.9767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2189   -4.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7900   -4.1517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0755   -5.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5044   -3.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9334   -3.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0755   -3.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -4.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9334   -5.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6479   -4.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3623   -5.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6479   -4.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -6.6267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6466   -7.0392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3610   -5.8017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6466   -5.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -6.6267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9321   -5.8017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0754   -7.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466   -7.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177   -7.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177   -5.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032   -5.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 24  1  1  0  0  0
 17 16  1  0  0  0  0
 17 23  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  6  0  0  0
 21 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 18  7  1  1  0  0  0
M  END
> <ID>
CHEBI:60152

> <NAME>
beta-D-Galp-(1->4)-D-GlcpNAc

> <DEFINITION>
A disaccharide consisting of β-D-galactose linked via a (1→4)-glycosidic bond to N-acetyl-D-glucosamine.

> <STAR>
3

> <SYNONYM>
WURCS=2.0/2,2,1/[a2122h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5]/1-2/a4-b1; LacNAc; Gal-beta1,4-GlcNAc; beta-Gal1,4-GlcNAc; beta-Gal-(1->4)-GlcNAc; beta-D-Galp-(1->4)-D-GlcpNAc; beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine; beta-D-Gal-(1->4)-D-GlcNAc; 2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucopyranose

> <IUPAC_NAME>
beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose

> <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]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O

> <INCHI>
InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(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>
KFEUJDWYNGMDBV-RPHKZZMBSA-N

> <REAXYS_REGISTRY_NUMBER>
1299159

> <METACYC_ACCESSION>
BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE

> <PUBMED_CITATION>
17991151; 19913595; 2458640; 4112563; 6083447; 6194884

$$$$