Marvin  01221016052D          

 25 25  0  0  1  0            999 V2000
   11.6282   -5.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3498   -4.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9207   -4.6131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6282   -5.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3498   -3.7835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0644   -5.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207   -3.7835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2096   -5.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9172   -6.2547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6282   -3.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0609   -3.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0644   -5.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2131   -3.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9067   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2096   -5.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7754   -6.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3533   -6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4882   -3.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705   -7.3486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6248   -7.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4491   -6.9290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7273   -7.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4491   -6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   -6.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7273   -8.1804    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  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
  7 10  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <ID>
CHEBI:28920

> <NAME>
N-acetyl-alpha-D-muramoyl-L-alanine

> <DEFINITION>
A glyco-amino acid compound consisting of an N-acetyl-α-D-muramoyl group attached to L-alanine via an amide linkage.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7213; CHEBI:21541

> <SYNONYM>
N-Acetylmuramoyl-Ala; N-Acetyl-D-muramoyl-L-alanine

> <IUPAC_NAME>
2-acetamido-3-O-[2-(L-alaninocarboxy)ethyl]-2-deoxy-alpha-D-glucose

> <FORMULA>
C14H24N2O9

> <MASS>
364.34840

> <MONOISOTOPIC_MASS>
364.14818

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6+,8+,9+,10+,11+,14-/m0/s1

> <INCHIKEY>
ICMUIFDBEVJCQA-GFBFODDVSA-N

> <KEGG_COMPOUND_ACCESSION>
C02999

> <METACYC_ACCESSION>
CPD-15184

$$$$