Marvin  04131015192D          

 22 22  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.4126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4288    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3 18  1  1  0  0  0
  3  4  1  0  0  0  0
  4  7  1  6  0  0  0
  4  5  1  0  0  0  0
  1 16  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 16 17  1  1  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
  2 22  1  1  0  0  0
M  CHG  1   8  -1
M  END
> <ID>
CHEBI:58705

> <NAME>
N-acetyl-beta-neuraminate

> <DEFINITION>
A monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-β-neuraminic acid.

> <STAR>
3

> <SYNONYM>
N-acetyl-beta-neuraminate

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

> <FORMULA>
C11H18NO9

> <MASS>
308.26190

> <MONOISOTOPIC_MASS>
308.09870

> <CHARGE>
-1

> <SMILES>
[H][C@]1(O[C@@](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-PFQGKNLYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
4822969

$$$$