Marvin  04150816482D          

 22 22  0  0  1  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
   -1.4289   -0.8249    0.0000 N   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  0  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
   -0.7144    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  3  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
   -3.5722    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  1  0  0  0
  2  3  1  0  0  0  0
  3  6  1  1  0  0  0
  3  4  1  0  0  0  0
  4  8  1  6  0  0  0
  4  5  1  0  0  0  0
  1 17  1  0  0  0  0
 17  5  1  0  0  0  0
 17  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  1  6  0  0  0
 14 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <ID>
CHEBI:28879

> <NAME>
9-O-acetylneuraminic acid

> <DEFINITION>
The acetate ester of the primary hydroxy group of neuraminic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:21939; CHEBI:7672

> <SYNONYM>
O-Acetylneuraminic acid; O-Acetylated sialic acid

> <IUPAC_NAME>
9-O-acetyl-5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid

> <FORMULA>
C11H19NO9

> <MASS>
309.26990

> <MONOISOTOPIC_MASS>
309.10598

> <CHARGE>
0

> <SMILES>
[H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)COC(C)=O

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

> <INCHIKEY>
BJOZNDRNJJZHPZ-LUWBGTNYSA-N

> <KEGG_COMPOUND_ACCESSION>
C03525

$$$$