ChEBI
  Marvin  03300613432D          

 22 22  0  0  1  0            999 V2000
   11.5568   -6.4045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2723   -5.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8414   -5.1723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2723   -6.8187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8414   -6.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9808   -5.5795    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8448   -4.3473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1294   -5.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9808   -6.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2723   -7.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8448   -7.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5627   -4.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7715   -5.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1294   -3.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5568   -3.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1363   -8.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5534   -8.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3602   -5.2030    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3402   -4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1294   -3.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5568   -5.5795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5568   -4.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 14 20  1  0  0  0  0
  6  9  1  0  0  0  0
 21 22  1  1  0  0  0
M  CHG  1  18  -1
M  END
> <ID>
CHEBI:35418

> <NAME>
N-acetylneuraminate

> <DEFINITION>
A ketoaldonate that is the conjugate base of N-acetylneuraminic acid, obtained by deprotonation of the carboxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12471; CHEBI:12579; CHEBI:21617; CHEBI:33987

> <SYNONYM>
sialate; N-acetylneuraminate

> <IUPAC_NAME>
5-acetamido-3,5-dideoxy-D-galacto-non-2-ulopyranosonate

> <FORMULA>
C11H18NO9

> <MASS>
308.26196

> <MONOISOTOPIC_MASS>
308.09870

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11?/m0/s1

> <INCHIKEY>
SQVRNKJHWKZAKO-LUWBGTNYSA-M

> <REAXYS_REGISTRY_NUMBER>
9227329

> <METACYC_ACCESSION>
N-ACETYLNEURAMINATE

$$$$