Marvin  04150817022D          

 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
    1.4290    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
   -3.5722    0.4127    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
   -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
  2  1  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  1  0  0  0
  2  3  1  0  0  0  0
  3 19  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 17  1  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  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
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <ID>
CHEBI:17012

> <NAME>
N-acetylneuraminic acid

> <DEFINITION>
An N-acylneuraminic acid where the N-acyl group is specified as acetyl.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7214; CHEBI:21620; CHEBI:29087

> <SYNONYM>
WURCS=2.0/1,1,0/[Aad21122h-2x_2-6_5*NCC/3=O]/1/; O-sialic acid; NeuAc; Neu5Ac; N-Acetylneuraminic acid; Aceneuramic acid; 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid

> <IUPAC_NAME>
5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid

> <INN>
acido aceneuramico; acidium aceneuramicum; acide aceneuramique; aceneuramic acid

> <FORMULA>
C11H19NO9

> <MASS>
309.26990

> <MONOISOTOPIC_MASS>
309.10598

> <CHARGE>
0

> <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)/t5-,6+,7+,8+,9+,11?/m0/s1

> <INCHIKEY>
SQVRNKJHWKZAKO-LUWBGTNYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2951361

> <CAS_REGISTRY_NUMBER>
131-48-6

> <REAXYS_REGISTRY_NUMBER>
1398688

> <CHEMIDPLUS>
131-48-6

> <KEGG_COMPOUND_ACCESSION>
C00270

> <KNAPSACK_ACCESSION>
C00019584

> <WIKIPEDIA_ACCESSION>
N-acetylneuraminic_acid

> <PUBMED_CITATION>
14960498; 16209099; 16624269; 18487279; 19329108; 7508418; 8448384

$$$$