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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (14) Show 14 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:18:07 UTC

HMDB ID

HMDB0001176

Secondary Accession Numbers

HMDB0001040
HMDB0062695
HMDB01040
HMDB01176
HMDB62695

Metabolite Identification

Common Name

Cytidine 5'-monophosphate-N-acetylneuraminic acid

Description

Cytidine 5'-monophosphate-N-acetylneuraminic acid (CMP-Neu5Ac), also known as CMP-N-acetyl-β-neuraminic acid, belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. CMP-Neu5Ac is an extremely weak basic (essentially neutral) compound (based on its pKa). CMP-Neu5Ac donates N-acetylneuraminic acid to the terminal sugar of a ganglioside or glycoprotein.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652304202019252D          

 42 44  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  1  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 O   0  0  0  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
    0.7145    0.4125    0.0000 C   0  0  1  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    1.2374    0.0000 H   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
   -1.4289   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -1.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2874   -0.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -1.8277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9548   -1.0431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6999   -1.8277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3900   -2.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   -0.7882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848   -2.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9109    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956    0.2738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933   -0.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0623    0.0000 C   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  1  0  0  0
 12 14  1  0  0  0  0
 12 15  1  6  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

HMDB0001176
     RDKit          3D
Cytidine 5'-monophosphate-N-acetylneuraminic acid
 72 74  0  0  0  0  0  0  0  0999 V2000
   -7.9558    1.8617    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9911    1.5620   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5083    1.6806   -1.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    1.2142   -0.4525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442    0.8668   -0.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2991    1.6939   -0.7201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2967    2.9823   -0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    1.0058   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -0.1922    0.1272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9737   -1.1444   -0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -0.6406   -0.8013 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6472    0.7409   -1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -1.6958   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -0.7070    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -0.9427    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510   -1.0012    1.1480 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1886   -1.2590    0.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803   -0.2891    0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1331   -0.0922   -0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4289    0.0328    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614    0.2204   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    0.2861   -1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2066    0.4841   -2.8535 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    0.1630   -2.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -0.0185   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451   -0.1269   -1.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    0.9667    1.1402 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8498    1.8828    1.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    0.2992    1.8826 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4554    0.0898    3.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    0.1623    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -0.4174    2.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    1.1621    2.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.9038    0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326   -0.5691   -0.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1881   -1.5219   -0.4516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1567   -1.0490   -1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637   -1.7087    0.9293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7329   -2.2091    1.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8450   -2.7627    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9130   -2.2778    0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8712    1.0474    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9543    1.9666    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5842    2.8173    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033    1.1014   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440    0.9317    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    1.8334   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    3.6737   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    1.7880   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    0.7466   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223   -1.2303   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -1.8132   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.0665   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -1.8337    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531   -0.5002    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735   -0.0181    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961    0.3212   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.5414   -3.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1820    0.5699   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    1.3565    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    2.6740    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    0.8811    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -0.8368    3.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    2.1084    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -0.5207   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   -2.4850   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387   -1.1929   -2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1676   -0.7564    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685   -2.8376    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4129   -3.6319    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1703   -3.1485    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9644   -1.3150    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9 31  1  0
 31 32  2  0
 31 33  1  0
  9 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 35  5  1  0
 29 16  1  0
 25 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  1
  6 47  1  6
  7 48  1  0
  8 49  1  0
  8 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  1
 18 55  1  1
 20 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 27 60  1  6
 28 61  1  0
 29 62  1  1
 30 63  1  0
 33 64  1  0
 35 65  1  6
 36 66  1  6
 37 67  1  0
 38 68  1  1
 39 69  1  0
 40 70  1  0
 40 71  1  0
 41 72  1  0
M  END


  Mrv1652304202019252D          

 42 44  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  1  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 O   0  0  0  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
    0.7145    0.4125    0.0000 C   0  0  1  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    1.2374    0.0000 H   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
   -1.4289   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -1.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2874   -0.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -1.8277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9548   -1.0431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6999   -1.8277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3900   -2.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   -0.7882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848   -2.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9109    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956    0.2738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933   -0.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0623    0.0000 C   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  1  0  0  0
 12 14  1  0  0  0  0
 12 15  1  6  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
> <DATABASE_ID>
HMDB0001176

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)C(O)=O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1

> <INCHI_KEY>
TXCIAUNLDRJGJZ-BILDWYJOSA-N

> <FORMULA>
C20H31N4O16P

> <MOLECULAR_WEIGHT>
614.4511

> <EXACT_MASS>
614.147267476

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.80805383702998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-5.740562122522781

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.95934847850933

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4845894703438178

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21961406785414483

> <JCHEM_POLAR_SURFACE_AREA>
320.69

> <JCHEM_REFRACTIVITY>
125.42009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cmp-sialic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001176
     RDKit          3D
Cytidine 5'-monophosphate-N-acetylneuraminic acid
 72 74  0  0  0  0  0  0  0  0999 V2000
   -7.9558    1.8617    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9911    1.5620   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5083    1.6806   -1.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    1.2142   -0.4525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442    0.8668   -0.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2991    1.6939   -0.7201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2967    2.9823   -0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    1.0058   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -0.1922    0.1272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9737   -1.1444   -0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -0.6406   -0.8013 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6472    0.7409   -1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -1.6958   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -0.7070    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -0.9427    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510   -1.0012    1.1480 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1886   -1.2590    0.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803   -0.2891    0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1331   -0.0922   -0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4289    0.0328    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614    0.2204   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    0.2861   -1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2066    0.4841   -2.8535 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    0.1630   -2.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -0.0185   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451   -0.1269   -1.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    0.9667    1.1402 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8498    1.8828    1.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    0.2992    1.8826 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4554    0.0898    3.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    0.1623    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -0.4174    2.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    1.1621    2.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.9038    0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326   -0.5691   -0.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1881   -1.5219   -0.4516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1567   -1.0490   -1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637   -1.7087    0.9293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7329   -2.2091    1.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8450   -2.7627    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9130   -2.2778    0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8712    1.0474    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9543    1.9666    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5842    2.8173    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033    1.1014   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440    0.9317    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    1.8334   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    3.6737   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    1.7880   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    0.7466   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223   -1.2303   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -1.8132   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.0665   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -1.8337    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531   -0.5002    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735   -0.0181    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961    0.3212   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.5414   -3.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1820    0.5699   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    1.3565    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    2.6740    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    0.8811    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -0.8368    3.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    2.1084    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -0.5207   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   -2.4850   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387   -1.1929   -2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1676   -0.7564    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685   -2.8376    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4129   -3.6319    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1703   -3.1485    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9644   -1.3150    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9 31  1  0
 31 32  2  0
 31 33  1  0
  9 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 35  5  1  0
 29 16  1  0
 25 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  1
  6 47  1  6
  7 48  1  0
  8 49  1  0
  8 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  1
 18 55  1  1
 20 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 27 60  1  6
 28 61  1  0
 29 62  1  1
 30 63  1  0
 33 64  1  0
 35 65  1  6
 36 66  1  6
 37 67  1  0
 38 68  1  1
 39 69  1  0
 40 70  1  0
 40 71  1  0
 41 72  1  0
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -6.668   0.770   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0      -1.334   2.310   0.000  0.00  0.00           H+0
HETATM   18  N   UNK     0      -2.667  -1.540   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0       2.667  -1.540   0.000  0.00  0.00           P+0
HETATM   24  C   UNK     0       6.757  -1.947   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.003  -1.042   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.233  -3.412   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.249  -1.947   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.773  -3.412   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.328  -4.658   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      10.714  -1.471   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       9.678  -4.658   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.034   0.035   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.858  -2.502   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      12.498   0.511   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       9.889   1.066   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.323  -2.026   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.643  -0.519   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      15.107  -0.043   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.293  -1.471   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
CONECT    1   11   17    2    3                                             
CONECT    2    1   18    4                                                  
CONECT    3    1    6                                                       
CONECT    4    2    8    5                                                  
CONECT    5    4    6                                                       
CONECT    6    3    5    7   20                                             
CONECT    7    6    9   10                                                  
CONECT    8    4                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    1   12   13                                                  
CONECT   12   11   14   15                                                  
CONECT   13   11                                                            
CONECT   14   12   16                                                       
CONECT   15   12                                                            
CONECT   16   14                                                            
CONECT   17    1                                                            
CONECT   18    2   19                                                       
CONECT   19   18   41   42                                                  
CONECT   20    6   23                                                       
CONECT   21   23                                                            
CONECT   22   23                                                            
CONECT   23   20   21   22   39                                             
CONECT   24   40   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24   28   29                                                  
CONECT   27   25   30   28                                                  
CONECT   28   26   27   31                                                  
CONECT   29   26                                                            
CONECT   30   27   32   33                                                  
CONECT   31   28                                                            
CONECT   32   30   34   35                                                  
CONECT   33   30   36                                                       
CONECT   34   32   37                                                       
CONECT   35   32                                                            
CONECT   36   33   37                                                       
CONECT   37   34   36   38                                                  
CONECT   38   37                                                            
CONECT   39   23   40                                                       
CONECT   40   24   39                                                       
CONECT   41   19                                                            
CONECT   42   19                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

COMPND    HMDB0001176
HETATM    1  C1  UNL     1      -7.956   1.862   0.419  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.991   1.562  -0.759  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.508   1.681  -1.894  1.00  0.00           O  
HETATM    4  N1  UNL     1      -5.717   1.214  -0.452  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.444   0.867  -0.146  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.299   1.694  -0.720  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.297   2.982  -0.197  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.984   1.006  -0.720  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.824  -0.192   0.127  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.974  -1.144  -0.449  1.00  0.00           O  
HETATM   11  P1  UNL     1       0.555  -0.641  -0.801  1.00  0.00           P  
HETATM   12  O4  UNL     1       0.647   0.741  -1.405  1.00  0.00           O  
HETATM   13  O5  UNL     1       1.172  -1.696  -2.013  1.00  0.00           O  
HETATM   14  O6  UNL     1       1.667  -0.707   0.460  1.00  0.00           O  
HETATM   15  C7  UNL     1       2.955  -0.943   0.030  1.00  0.00           C  
HETATM   16  C8  UNL     1       3.951  -1.001   1.148  1.00  0.00           C  
HETATM   17  O7  UNL     1       5.189  -1.259   0.587  1.00  0.00           O  
HETATM   18  C9  UNL     1       6.080  -0.289   0.948  1.00  0.00           C  
HETATM   19  N2  UNL     1       7.133  -0.092  -0.008  1.00  0.00           N  
HETATM   20  C10 UNL     1       8.429   0.033   0.368  1.00  0.00           C  
HETATM   21  C11 UNL     1       9.461   0.220  -0.527  1.00  0.00           C  
HETATM   22  C12 UNL     1       9.174   0.286  -1.872  1.00  0.00           C  
HETATM   23  N3  UNL     1      10.207   0.484  -2.853  1.00  0.00           N  
HETATM   24  N4  UNL     1       7.889   0.163  -2.245  1.00  0.00           N  
HETATM   25  C13 UNL     1       6.920  -0.019  -1.332  1.00  0.00           C  
HETATM   26  O8  UNL     1       5.745  -0.127  -1.745  1.00  0.00           O  
HETATM   27  C14 UNL     1       5.216   0.967   1.140  1.00  0.00           C  
HETATM   28  O9  UNL     1       5.850   1.883   1.950  1.00  0.00           O  
HETATM   29  C15 UNL     1       4.044   0.299   1.883  1.00  0.00           C  
HETATM   30  O10 UNL     1       4.455   0.090   3.188  1.00  0.00           O  
HETATM   31  C16 UNL     1      -1.318   0.162   1.462  1.00  0.00           C  
HETATM   32  O11 UNL     1      -0.320  -0.417   2.012  1.00  0.00           O  
HETATM   33  O12 UNL     1      -1.891   1.162   2.231  1.00  0.00           O  
HETATM   34  O13 UNL     1      -3.013  -0.904   0.335  1.00  0.00           O  
HETATM   35  C17 UNL     1      -4.033  -0.569  -0.501  1.00  0.00           C  
HETATM   36  C18 UNL     1      -5.188  -1.522  -0.452  1.00  0.00           C  
HETATM   37  O14 UNL     1      -6.157  -1.049  -1.327  1.00  0.00           O  
HETATM   38  C19 UNL     1      -5.764  -1.709   0.929  1.00  0.00           C  
HETATM   39  O15 UNL     1      -4.733  -2.209   1.725  1.00  0.00           O  
HETATM   40  C20 UNL     1      -6.845  -2.763   0.855  1.00  0.00           C  
HETATM   41  O16 UNL     1      -7.913  -2.278   0.062  1.00  0.00           O  
HETATM   42  H1  UNL     1      -7.871   1.047   1.167  1.00  0.00           H  
HETATM   43  H2  UNL     1      -8.954   1.967   0.017  1.00  0.00           H  
HETATM   44  H3  UNL     1      -7.584   2.817   0.848  1.00  0.00           H  
HETATM   45  H4  UNL     1      -5.403   1.101  -1.789  1.00  0.00           H  
HETATM   46  H5  UNL     1      -4.244   0.932   0.989  1.00  0.00           H  
HETATM   47  H6  UNL     1      -3.596   1.833  -1.805  1.00  0.00           H  
HETATM   48  H7  UNL     1      -3.213   3.674  -0.906  1.00  0.00           H  
HETATM   49  H8  UNL     1      -1.233   1.788  -0.395  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.645   0.747  -1.767  1.00  0.00           H  
HETATM   51  H10 UNL     1       1.822  -1.230  -2.569  1.00  0.00           H  
HETATM   52  H11 UNL     1       2.956  -1.813  -0.638  1.00  0.00           H  
HETATM   53  H12 UNL     1       3.248  -0.066  -0.596  1.00  0.00           H  
HETATM   54  H13 UNL     1       3.665  -1.834   1.804  1.00  0.00           H  
HETATM   55  H14 UNL     1       6.553  -0.500   1.947  1.00  0.00           H  
HETATM   56  H15 UNL     1       8.674  -0.018   1.441  1.00  0.00           H  
HETATM   57  H16 UNL     1      10.496   0.321  -0.226  1.00  0.00           H  
HETATM   58  H17 UNL     1      10.006   0.541  -3.861  1.00  0.00           H  
HETATM   59  H18 UNL     1      11.182   0.570  -2.518  1.00  0.00           H  
HETATM   60  H19 UNL     1       4.868   1.356   0.169  1.00  0.00           H  
HETATM   61  H20 UNL     1       5.281   2.674   2.023  1.00  0.00           H  
HETATM   62  H21 UNL     1       3.125   0.881   1.815  1.00  0.00           H  
HETATM   63  H22 UNL     1       4.241  -0.837   3.492  1.00  0.00           H  
HETATM   64  H23 UNL     1      -1.563   2.108   2.146  1.00  0.00           H  
HETATM   65  H24 UNL     1      -3.720  -0.521  -1.576  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.840  -2.485  -0.865  1.00  0.00           H  
HETATM   67  H26 UNL     1      -5.939  -1.193  -2.264  1.00  0.00           H  
HETATM   68  H27 UNL     1      -6.168  -0.756   1.333  1.00  0.00           H  
HETATM   69  H28 UNL     1      -4.169  -2.838   1.237  1.00  0.00           H  
HETATM   70  H29 UNL     1      -6.413  -3.632   0.289  1.00  0.00           H  
HETATM   71  H30 UNL     1      -7.170  -3.149   1.823  1.00  0.00           H  
HETATM   72  H31 UNL     1      -7.964  -1.315   0.226  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    4
CONECT    4    5   45
CONECT    5    6   35   46
CONECT    6    7    8   47
CONECT    7   48
CONECT    8    9   49   50
CONECT    9   10   31   34
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   51
CONECT   14   15
CONECT   15   16   52   53
CONECT   16   17   29   54
CONECT   17   18
CONECT   18   19   27   55
CONECT   19   20   25
CONECT   20   21   21   56
CONECT   21   22   57
CONECT   22   23   24   24
CONECT   23   58   59
CONECT   24   25
CONECT   25   26   26
CONECT   27   28   29   60
CONECT   28   61
CONECT   29   30   62
CONECT   30   63
CONECT   31   32   32   33
CONECT   33   64
CONECT   34   35
CONECT   35   36   65
CONECT   36   37   38   66
CONECT   37   67
CONECT   38   39   40   68
CONECT   39   69
CONECT   40   41   70   71
CONECT   41   72
END

HMDB0001176
     RDKit          3D
Cytidine 5'-monophosphate-N-acetylneuraminic acid
 72 74  0  0  0  0  0  0  0  0999 V2000
   -7.9558    1.8617    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9911    1.5620   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5083    1.6806   -1.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    1.2142   -0.4525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442    0.8668   -0.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2991    1.6939   -0.7201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2967    2.9823   -0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    1.0058   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -0.1922    0.1272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9737   -1.1444   -0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -0.6406   -0.8013 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6472    0.7409   -1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -1.6958   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -0.7070    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -0.9427    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510   -1.0012    1.1480 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1886   -1.2590    0.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803   -0.2891    0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1331   -0.0922   -0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4289    0.0328    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614    0.2204   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    0.2861   -1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2066    0.4841   -2.8535 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    0.1630   -2.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -0.0185   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451   -0.1269   -1.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    0.9667    1.1402 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8498    1.8828    1.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    0.2992    1.8826 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4554    0.0898    3.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    0.1623    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -0.4174    2.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    1.1621    2.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.9038    0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326   -0.5691   -0.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1881   -1.5219   -0.4516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1567   -1.0490   -1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637   -1.7087    0.9293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7329   -2.2091    1.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8450   -2.7627    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9130   -2.2778    0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8712    1.0474    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9543    1.9666    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5842    2.8173    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033    1.1014   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440    0.9317    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    1.8334   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    3.6737   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    1.7880   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    0.7466   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223   -1.2303   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -1.8132   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.0665   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -1.8337    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531   -0.5002    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735   -0.0181    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961    0.3212   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.5414   -3.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1820    0.5699   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    1.3565    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    2.6740    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    0.8811    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -0.8368    3.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    2.1084    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -0.5207   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   -2.4850   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387   -1.1929   -2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1676   -0.7564    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685   -2.8376    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4129   -3.6319    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1703   -3.1485    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9644   -1.3150    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9 31  1  0
 31 32  2  0
 31 33  1  0
  9 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 35  5  1  0
 29 16  1  0
 25 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  1
  6 47  1  6
  7 48  1  0
  8 49  1  0
  8 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  1
 18 55  1  1
 20 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 27 60  1  6
 28 61  1  0
 29 62  1  1
 30 63  1  0
 33 64  1  0
 35 65  1  6
 36 66  1  6
 37 67  1  0
 38 68  1  1
 39 69  1  0
 40 70  1  0
 40 71  1  0
 41 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
CMP Acetylneuraminic acid	ChEBI
CMP-beta-Neu5ac	ChEBI
CMP-N-Acetylneuraminate	ChEBI
CMP-Nana	ChEBI
CMP-Neu5ac	ChEBI
CMP-NeuNAc	ChEBI
CMP-Sialic acid	ChEBI
Cytidine monophosphate N-acetylneuraminic acid	ChEBI
CYTIDINE-5'-monophosphATE-5-N-acetylneuraminIC ACID	ChEBI
Cytidine-5'-monophospho-N-acetylneuraminic acid	ChEBI
Cytidine-5'-monophosphono-N-acetylneuraminic acid	ChEBI
CMP-N-Acetyl-beta-neuraminate	Kegg
CMP Acetylneuraminate	Generator
CMP-b-Neu5ac	Generator
CMP-Β-neu5ac	Generator
CMP-N-Acetylneuraminic acid	Generator
CMP-Sialate	Generator
Cytidine monophosphate N-acetylneuraminate	Generator
Cytidine monophosphoric acid N-acetylneuraminic acid	Generator
CYTIDINE-5'-monophosphate-5-N-acetylneuraminate	Generator
CYTIDINE-5'-monophosphoric acid-5-N-acetylneuraminic acid	Generator
Cytidine-5'-monophospho-N-acetylneuraminate	Generator
Cytidine-5'-monophosphono-N-acetylneuraminate	Generator
CMP-N-Acetyl-b-neuraminate	Generator
CMP-N-Acetyl-b-neuraminic acid	Generator
CMP-N-Acetyl-beta-neuraminic acid	Generator
CMP-N-Acetyl-β-neuraminate	Generator
CMP-N-Acetyl-β-neuraminic acid	Generator
Cytidine 5'-monophosphate-N-acetylneuraminate	Generator
Cytidine 5'-monophosphoric acid-N-acetylneuraminic acid	Generator
CMP-N-Acylneuraminate	HMDB
Cytidine 5'-monophosphate N-acetylneuraminic acid	HMDB
Acetylneuraminic acid, CMP	HMDB
Acid, CMP acetylneuraminic	HMDB
Acid, CMP-sialic	HMDB
CMP Sialic acid	HMDB
Cytidine monophosphate N acetylneuraminic acid	HMDB
CMP-NeuAc	HMDB
Cytidine 5'-monophosphic acid-N-acetylneuraminic acid	HMDB
Cytidine 5'-monophospho-N-acetylneuraminate	HMDB
Cytidine 5'-monophospho-N-acetylneuraminic acid	HMDB
Cytidine 5’-monophosphate-N-acetylneuraminate	HMDB
Cytidine 5’-monophosphate-N-acetylneuraminic acid	HMDB
Cytidine 5’-monophosphic acid-N-acetylneuraminic acid	HMDB
Cytidine 5’-monophospho-N-acetylneuraminate	HMDB
Cytidine 5’-monophospho-N-acetylneuraminic acid	HMDB
Cytidine monophosphic acid N-acetylneuraminic acid	HMDB
Cytidine 5'-monophosphate-N-acetylneuraminic acid	HMDB

Chemical Formula

C₂₀H₃₁N₄O₁₆P

Average Molecular Weight

614.4511

Monoisotopic Molecular Weight

614.147267476

IUPAC Name

(2R,4S,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Traditional Name

cmp-sialic acid

CAS Registry Number

3063-71-6

SMILES

[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)C(O)=O)[C@H](O)[C@H](O)CO

InChI Identifier

InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1

InChI Key

TXCIAUNLDRJGJZ-BILDWYJOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine ribonucleoside monophosphate
N-acylneuraminic acid
N-acylneuraminic acid or derivatives
Neuraminic acid
Pentose phosphate
Pentose-5-phosphate
C-glucuronide
C-glycosyl compound
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Aminopyrimidine
Pyrimidone
Dialkyl phosphate
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyran
Pyrimidine
Imidolactam
Alkyl phosphate
Tetrahydrofuran
Acetamide
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Amino acid
Amino acid or derivatives
Polyol
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Primary amine
Alcohol
Primary alcohol
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

CMP-N-acyl-beta-neuraminic acid (CHEBI:16556 )

Ontology

Not Available

Placenta (HMDB: HMDB0001176)

Cellular substructure

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Biochemical pathway

Disease pathway

Tay-Sachs Disease (PathBank: SMP0120545)
Sialuria or French Type Sialuria (PathBank: SMP0000216)
Salla Disease/Infantile Sialic Acid Storage Disease (PathBank: SMP0000240)
G(M2)-Gangliosidosis: Variant B, Tay-Sachs Disease (PathBank: SMP0000534)

Metabolic pathway

Amino Sugar Metabolism (PathBank: SMP0000045)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	215.497	30932474
[M-H]-	Not Available	215.497	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000118

Predicted Molecular Properties

Property	Value	Source
Water Solubility	36.3 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-5.7	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.48	ChemAxon
pKa (Strongest Basic)	-0.22	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	320.69 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	125.42 m³·mol⁻¹	ChemAxon
Polarizability	53.81 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	225.59	32859911
AllCCS	[M-H]-	228.286	32859911
DeepCCS	[M+H]+	218.487	30932474
DeepCCS	[M-H]-	216.592	30932474
DeepCCS	[M-2H]-	249.99	30932474
DeepCCS	[M+Na]+	224.119	30932474
AllCCS	[M+H]+	225.6	32859911
AllCCS	[M+H-H2O]+	224.5	32859911
AllCCS	[M+NH4]+	226.5	32859911
AllCCS	[M+Na]+	226.8	32859911
AllCCS	[M-H]-	228.3	32859911
AllCCS	[M+Na-2H]-	230.2	32859911
AllCCS	[M+HCOO]-	232.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cytidine 5'-monophosphate-N-acetylneuraminic acid	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)C(O)=O)[C@H](O)[C@H](O)CO	4816.0	Standard polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)C(O)=O)[C@H](O)[C@H](O)CO	3975.1	Standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)C(O)=O)[C@H](O)[C@H](O)CO	5314.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4764.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TMS,isomer #10	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4790.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4760.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4771.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4724.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TMS,isomer #5	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4741.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4753.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TMS,isomer #7	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4756.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TMS,isomer #8	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4781.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TMS,isomer #9	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4904.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4603.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #10	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4618.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4568.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #12	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4587.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #13	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4591.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #14	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4604.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #15	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4620.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #16	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4767.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #17	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4623.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #18	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4582.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #19	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4604.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4618.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #20	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4607.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #21	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4620.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #22	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4634.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #23	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4778.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #24	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4632.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #25	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4558.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #26	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4558.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #27	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4570.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #28	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4592.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #29	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4738.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4580.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #30	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4602.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #31	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	4604.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #32	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	4603.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #33	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4610.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #34	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4755.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #35	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO)[Si](C)(C)C	4628.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #36	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	4618.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #37	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4619.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #38	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4769.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #39	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	4609.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4596.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #40	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4628.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #41	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4769.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #42	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	4646.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #43	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4790.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #44	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4650.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #45	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4817.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #46	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4738.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #5	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4605.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4612.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #7	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4635.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #8	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4780.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TMS,isomer #9	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4659.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4485.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #10	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4480.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #100	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	4463.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #101	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4633.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #102	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4477.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #103	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4654.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #104	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4574.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #105	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	4490.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #106	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	4488.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #107	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	4649.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #108	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	4499.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #109	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	4485.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4484.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #110	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	4641.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #111	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	4504.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #112	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4649.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #113	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO)[Si](C)(C)C	4502.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #114	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO)[Si](C)(C)C	4683.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #115	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4594.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #116	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	4482.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #117	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	4644.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #118	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4497.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #119	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4664.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #12	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4471.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #120	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	4487.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #121	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	4668.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #122	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4600.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #123	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4656.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #124	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	4502.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #125	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	4680.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #126	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4599.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #127	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4694.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #128	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4609.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #129	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4624.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #13	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4495.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #14	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4646.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #15	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4519.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #16	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4436.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #17	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4432.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #18	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4423.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #19	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4445.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4453.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #20	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4616.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #21	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4488.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #22	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	4482.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #23	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	4471.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #24	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4467.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #25	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4634.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #26	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO)[Si](C)(C)C	4510.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #27	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	4474.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #28	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4477.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #29	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4646.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4469.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #30	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	4492.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #31	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4465.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #32	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4637.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #33	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	4507.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #34	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4662.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #35	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4519.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #36	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4699.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #37	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4595.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #38	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4477.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #39	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4498.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4473.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #40	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4489.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #41	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4484.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #42	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4497.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #43	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4650.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #44	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4511.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #45	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4457.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #46	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4445.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #47	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4439.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #48	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4465.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #49	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4603.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #5	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4462.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #50	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4473.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #51	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	4489.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #52	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	4484.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #53	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4486.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #54	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4624.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #55	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO)[Si](C)(C)C	4494.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #56	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	4485.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #57	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4488.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #58	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4631.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #59	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	4475.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4485.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #60	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4479.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #61	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4628.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #62	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	4492.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #63	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4652.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #64	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4501.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #65	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4671.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #66	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4591.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #67	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4469.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #68	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4455.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #69	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4449.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #7	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4630.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #70	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4477.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #71	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4617.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #72	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4482.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #73	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	4499.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #74	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	4493.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #75	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4497.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #76	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4638.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #77	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO)[Si](C)(C)C	4511.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #78	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	4495.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #79	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4498.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #8	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4503.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #80	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4645.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #81	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	4488.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #82	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4488.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #83	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4641.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #84	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	4506.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #85	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4668.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #86	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4517.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #87	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C	4681.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #88	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4602.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #89	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	4448.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #9	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4462.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #90	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	4446.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #91	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4450.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #92	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	4607.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #93	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO)[Si](C)(C)C	4471.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #94	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	4439.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #95	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4446.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #96	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	4608.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #97	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	4443.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #98	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4435.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,3TMS,isomer #99	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	4604.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TBDMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4907.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TBDMS,isomer #10	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C(C)(C)C	4961.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4921.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TBDMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4931.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TBDMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4926.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TBDMS,isomer #5	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	4897.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TBDMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	4922.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TBDMS,isomer #7	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	4942.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TBDMS,isomer #8	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4981.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,1TBDMS,isomer #9	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	5091.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4938.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #10	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4964.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4954.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #12	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	4939.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #13	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	4963.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #14	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	4970.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #15	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4997.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #16	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	5101.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #17	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C(C)(C)C	4963.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #18	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4955.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #19	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	4943.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4941.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #20	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	4966.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #21	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	4974.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #22	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	5000.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #23	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	5109.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #24	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C(C)(C)C	4965.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #25	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	4931.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #26	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	4946.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #27	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	4958.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #28	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4984.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #29	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	5090.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	4932.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #30	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C(C)(C)C	4967.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #31	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	4941.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #32	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	4947.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #33	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	4962.1	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #34	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	5073.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #35	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)[Si](C)(C)C(C)(C)C	4953.4	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #36	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4965.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #37	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	4993.8	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #38	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	5112.0	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #39	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4952.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	4913.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #40	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	5002.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #41	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	5123.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #42	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4984.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #43	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	5163.5	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #44	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C(C)(C)C	4992.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #45	CC(=O)N([C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C(C)(C)C	5137.9	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #46	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	5036.7	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #5	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	4940.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	4947.6	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #7	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](OP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4969.3	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #8	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N[Si](C)(C)C(C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	5082.2	Semi standard non polar	33892256
Cytidine 5'-monophosphate-N-acetylneuraminic acid,2TBDMS,isomer #9	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)[Si](C)(C)C(C)(C)C	4959.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-9512160000-178f009287639a11dbfd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (1 TMS) - 70eV, Positive	splash10-044l-9624017000-8c596d9b4644a97fbb65	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid 10V, Positive-QTOF	splash10-03di-0912020000-9d330aadc1882c503212	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid 20V, Positive-QTOF	splash10-03di-3902000000-b2c85490ddb7f53db6f4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid 40V, Positive-QTOF	splash10-03di-6910000000-a8d1f94c4661e1dd3097	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid 10V, Negative-QTOF	splash10-03di-4813091000-d68fb03c5bbe9978f2e5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid 20V, Negative-QTOF	splash10-03di-4912010000-168821fb3a4dc5a309b1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid 40V, Negative-QTOF	splash10-08fr-9310000000-5e2455827ac9cc8b0a87	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid 10V, Negative-QTOF	splash10-03di-2004169000-eac426191a551fa0ea5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid 20V, Negative-QTOF	splash10-0bvs-9003180000-afd899893a04da29e2e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid 40V, Negative-QTOF	splash10-004l-9001310000-a0291ac7ad84d4ba3ecb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid 10V, Positive-QTOF	splash10-014i-0240369000-cae65d161602c1ecc345	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid 20V, Positive-QTOF	splash10-03di-1864591000-a0ca8cc5e78443e5226c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytidine 5'-monophosphate-N-acetylneuraminic acid 40V, Positive-QTOF	splash10-03k9-3943120000-4ac27539b86275883867	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Nucleus
Golgi apparatus

Biospecimen Locations

Not Available

Tissue Locations

Placenta

Pathways

Name	SMPDB/PathBank	KEGG
Amino Sugar Metabolism
Sialuria or French Type Sialuria		Not Available
Salla Disease/Infantile Sialic Acid Storage Disease		Not Available
Tay-Sachs Disease		Not Available
G(M2)-Gangliosidosis: Variant B, Tay-sachs disease		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB02485

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022466

KNApSAcK ID

Not Available

Chemspider ID

395082

KEGG Compound ID

C00128

BioCyc ID

Not Available

BiGG ID

33954

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

448209

PDB ID

Not Available

ChEBI ID

16556

Food Biomarker Ontology

Not Available

VMH ID

CMPACNA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Hurh S, Kang B, Choi I, Cho B, Lee EM, Kim H, Kim YJ, Chung YS, Jeong JC, Hwang JI, Kim JY, Lee BC, Surh CD, Yang J, Ahn C: Human antibody reactivity against xenogeneic N-glycolylneuraminic acid and galactose-alpha-1,3-galactose antigen. Xenotransplantation. 2016 Jul;23(4):279-92. doi: 10.1111/xen.12239. Epub 2016 Jul 4. [PubMed:27373998 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Only showing the first 10 proteins. There are 14 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase

General function:: Involved in sialyltransferase activity
Specific function:: Catalyzes the formation of the NeuAc-alpha-2,3-Gal-beta-1,4-GlcNAc-, NeuAc-alpha-2,3-Gal-beta-1,3-GlcNAc- or NeuAc-alpha-2,3-Gal-beta-1,3-GalNAc- sequences found in terminal carbohydrate groups of glycoproteins and glycolipids. The highest activity is toward Gal-beta-1,3-GlcNAc and the lowest toward Gal-beta-1,3-GalNAc (By similarity).
Gene Name:: ST3GAL3
Uniprot ID:: Q11203
Molecular weight:: 38741.57

Reactions

Cytidine 5'-monophosphate-N-acetylneuraminic acid + beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-glycoprotein → Cytidine monophosphate + alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-glycoprotein	details

Enzyme Details

2. Alpha-N-acetylneuraminide alpha-2,8-sialyltransferase

General function:: Involved in sialyltransferase activity
Specific function:: Involved in the production of gangliosides GD3 and GT3 from GM3; gangliosides are a subfamily of complex glycosphinglolipds that contain one or more residues of sialic acid.
Gene Name:: ST8SIA1
Uniprot ID:: Q92185
Molecular weight:: 40518.655

Reactions

Cytidine 5'-monophosphate-N-acetylneuraminic acid + alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-R → Cytidine monophosphate + alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-R	details

Enzyme Details

3. N-acylneuraminate cytidylyltransferase

General function:: Involved in lipopolysaccharide biosynthetic process
Specific function:: Catalyzes the activation of N-acetylneuraminic acid (NeuNAc) to cytidine 5'-monophosphate N-acetylneuraminic acid (CMP-NeuNAc), a substrate required for the addition of sialic acid. Has some activity toward NeuNAc, N-glycolylneuraminic acid (Neu5Gc) or 2-keto-3-deoxy-D-glycero-D-galacto-nononic acid (KDN).
Gene Name:: CMAS
Uniprot ID:: Q8NFW8
Molecular weight:: 48378.835

Reactions

Cytidine triphosphate + N-acylneuraminate → Pyrophosphate + Cytidine 5'-monophosphate-N-acetylneuraminic acid	details
Cytidine triphosphate + N-Acetylneuraminic acid → Pyrophosphate + Cytidine 5'-monophosphate-N-acetylneuraminic acid	details

Enzyme Details

4. Lactosylceramide alpha-2,3-sialyltransferase

General function:: Involved in sialyltransferase activity
Specific function:: Catalyzes the formation of ganglioside GM3 (alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1, 4-beta-D-glucosylceramide).
Gene Name:: ST3GAL5
Uniprot ID:: Q9UNP4
Molecular weight:: 45584.69

Reactions

Cytidine 5'-monophosphate-N-acetylneuraminic acid + beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide → Cytidine monophosphate + alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	details

Enzyme Details

5. Type 2 lactosamine alpha-2,3-sialyltransferase

General function:: Involved in sialyltransferase activity
Specific function:: Involved in the synthesis of sialyl-paragloboside, a precursor of sialyl-Lewis X determinant. Has a alpha-2,3- sialyltransferase activity toward Gal-beta1,4-GlcNAc structure on glycoproteins and glycolipids. Has a restricted substrate specificity, it utilizes Gal-beta1,4-GlcNAc on glycoproteins, and neolactotetraosylceramide and neolactohexaosylceramide, but not lactotetraosylceramide, lactosylceramide or asialo-GM1
Gene Name:: ST3GAL6
Uniprot ID:: Q9Y274
Molecular weight:: 38213.3

Enzyme Details

6. CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1

General function:: Involved in beta-galactoside alpha-2,3-sialyltransferas
Specific function:: It may be responsible for the synthesis of the sequence NeuAc-alpha-2,3-Gal-beta-1,3-GalNAc- found on sugar chains O-linked to Thr or Ser and also as a terminal sequence on certain gangliosides. SIAT4A and SIAT4B sialylate the same acceptor substrates but exhibit different Km values.
Gene Name:: ST3GAL1
Uniprot ID:: Q11201
Molecular weight:: 39074.745

Reactions

Cytidine 5'-monophosphate-N-acetylneuraminic acid + beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R → Cytidine monophosphate + alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R	details

Enzyme Details

7. CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 4

General function:: Involved in sialyltransferase activity
Specific function:: It may catalyze the formation of the NeuAc-alpha-2,3-Gal-beta-1,3-GalNAc- or NeuAc-alpha-2,3-Gal-beta-1,3-GlcNAc-sequences found in terminal carbohydrate groups of glycoproteins and glycolipids. It may be involved in the biosynthesis of the sialyl Lewis X determinant. Also acts on the corresponding 1,3-galactosyl derivative.
Gene Name:: ST3GAL4
Uniprot ID:: Q11206
Molecular weight:: 38045.1

Reactions

Cytidine 5'-monophosphate-N-acetylneuraminic acid + beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein → Cytidine monophosphate + alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein	details

Enzyme Details

8. Alpha-N-acetyl-neuraminyl-2,3-beta-galactosyl-1,3-N-acetyl-galactosaminide alpha-2,6-sialyltransferase

General function:: Not Available
Specific function:: Involved in the biosynthesis of ganglioside GD1A from GM1B. Transfers CMP-NeuAc with an alpha-2,6-linkage to GalNAc residue on NeuAc-alpha-2,3-Gal-beta-1,3-GalNAc of glycoproteins and glycolipids. Prefers glycoproteins to glycolipids (By similarity).
Gene Name:: ST6GALNAC4
Uniprot ID:: Q9H4F1
Molecular weight:: 34200.255

Reactions

Cytidine 5'-monophosphate-N-acetylneuraminic acid + N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R → Cytidine monophosphate + N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-(N-acetyl-alpha-neuraminyl-(2->6))-N-acetyl-D-galactosaminyl-R	details

Enzyme Details

9. CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2

General function:: Not Available
Specific function:: It may be responsible for the synthesis of the sequence NeuAc-alpha-2,3-Gal-beta-1,3-GalNAc- found in terminal carbohydrate groups of certain glycoproteins, oligosaccharides and glycolipids. SIAT4A and SIAT4B sialylate the same acceptor substrates but exhibit different Km values.
Gene Name:: ST3GAL2
Uniprot ID:: Q16842
Molecular weight:: 40172.565

Reactions

Cytidine 5'-monophosphate-N-acetylneuraminic acid + beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R → Cytidine monophosphate + alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R	details

Enzyme Details

10. Alpha-N-acetylgalactosaminide alpha-2,6-sialyltransferase 1

General function:: Not Available
Specific function:: Not Available
Gene Name:: ST6GALNAC1
Uniprot ID:: Q9NSC7
Molecular weight:: 68563.845

Reactions

Cytidine 5'-monophosphate-N-acetylneuraminic acid + glycano-(1->3)-(N-acetyl-alpha-D-galactosaminyl)-glycoprotein → Cytidine monophosphate + glycano-((2->6)-alpha-N-acetylneuraminyl)-(N-acetyl-D-galactosaminyl)-glycoprotein	details

Only showing the first 10 proteins. There are 14 proteins in total.

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Showing metabocard for Cytidine 5'-monophosphate-N-acetylneuraminic acid (HMDB0001176)

MOL for HMDB0001176 (Cytidine 5'-monophosphate-N-acetylneuraminic acid)

3D MOL for HMDB0001176 (Cytidine 5'-monophosphate-N-acetylneuraminic acid)

3D SDF for HMDB0001176 (Cytidine 5'-monophosphate-N-acetylneuraminic acid)

3D-SDF for HMDB0001176 (Cytidine 5'-monophosphate-N-acetylneuraminic acid)

PDB for HMDB0001176 (Cytidine 5'-monophosphate-N-acetylneuraminic acid)

3D PDB for HMDB0001176 (Cytidine 5'-monophosphate-N-acetylneuraminic acid)

SMILES for HMDB0001176 (Cytidine 5'-monophosphate-N-acetylneuraminic acid)

INCHI for HMDB0001176 (Cytidine 5'-monophosphate-N-acetylneuraminic acid)

Structure for HMDB0001176 (Cytidine 5'-monophosphate-N-acetylneuraminic acid)

3D Structure for HMDB0001176 (Cytidine 5'-monophosphate-N-acetylneuraminic acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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