Marvin  10101215122D          

 42 44  0  0  1  0            999 V2000
    7.1562   -3.7315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1562   -4.5565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8706   -3.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8706   -4.9690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5851   -4.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851   -3.7315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2997   -3.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8706   -5.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0139   -3.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2997   -2.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -3.3189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7272   -3.7314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4419   -2.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128   -3.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272   -4.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -3.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562   -2.9064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -4.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -5.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995   -4.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851   -5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995   -5.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995   -4.9690    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906   -5.1871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1581   -4.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7456   -5.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8255   -5.1871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5706   -5.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2606   -6.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101   -4.9321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0555   -6.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7817   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2231   -5.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5663   -3.8702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1686   -3.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0079   -5.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1794   -4.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9639   -4.1672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0141   -5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7060   -4.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562   -6.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273   -6.2063    0.0000 R#  0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  1  0  0  0
  1  2  1  0  0  0  0
  2 18  1  1  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  6  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  1  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  6  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 41  2  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  1  0  0  0
 27 28  1  0  0  0  0
 28 31  1  6  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 34 37  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 40 39  1  0  0  0  0
M  END
> <ID>
CHEBI:16788

> <NAME>
CMP-N-acyl-beta-neuraminic acid

> <DEFINITION>
A CMP-sugar in which the sugar component consists of any N-acyl-β-neuraminic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3279; CHEBI:13277; CHEBI:20876

> <SYNONYM>
CMP-N-acylneuraminate

> <FORMULA>
C19H28N4O16PR

> <MASS>
599.417

> <MONOISOTOPIC_MASS>
599.12379

> <CHARGE>
0

> <SMILES>
[H][C@]1(O[C@](C[C@H](O)[C@H]1NC([*])=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@@H](O)[C@@H](O)CO

> <KEGG_COMPOUND_ACCESSION>
C01064

$$$$