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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-24 12:11:03 UTC

Update Date

2021-09-14 15:18:16 UTC

HMDB ID

HMDB0006579

Secondary Accession Numbers

HMDB06579

Metabolite Identification

Common Name

3-Sialyl Lewis

Description

3-Sialyl Lewis tetrasaccharide, is a tumor-associated carbohydrate antigen. It is used as a tumor marker in colon and pancreatic cancer. When the selectin family of adhesion molecules was described, it was found that 3-Sialyl Lewis, along with sialyl Lewis(x) antigen, is a ligand for E-selectin, responsible for adhesion of several types of human carcinoma cells to endothelium. It has been suggested that such interactions play an important role in the formation of metastases by colon and pancreatic cancer cells. (PMID:12362971 ).

Structure

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


  Mrv0541 02231220442D          

 57 59  0  0  1  0            999 V2000
   16.2396  -11.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3667  -10.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5101   -9.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7956   -8.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3831  -13.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3667   -9.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7956  -11.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2081   -6.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5253  -14.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9706   -5.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8108  -11.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7168  -10.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9391  -10.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542  -10.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5581   -7.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0330   -4.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2081   -3.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5581   -3.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3818  -12.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3831  -14.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7331   -6.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2706   -8.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6831   -7.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542  -14.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4457   -6.9311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542  -11.5495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9542  -13.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2396  -12.7869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0812  -10.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6686  -12.7869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6686  -11.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0812   -9.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7956  -10.8350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7956   -9.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5101  -10.4224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5253  -13.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2081   -7.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8108  -12.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5417  -10.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7956   -6.9311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2245  -10.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0330   -7.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7956   -5.5021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9706   -6.9311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2081   -4.7876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7956   -4.0731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9706   -4.0731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5581   -4.7876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0963  -13.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6686  -14.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5581   -6.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4457   -8.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7331   -4.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6686  -15.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2706   -6.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6831   -6.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6681  -12.4569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 28  1  0  0  0  0
 26  2  1  6  0  0  0
 29  2  1  6  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
 34  4  1  6  0  0  0
 37  4  1  1  0  0  0
 30  5  1  6  0  0  0
 32  6  1  1  0  0  0
 33  7  1  6  0  0  0
 40  8  1  1  0  0  0
 43  8  1  6  0  0  0
 36  9  1  6  0  0  0
 10 43  1  0  0  0  0
 10 48  1  0  0  0  0
 38 11  1  1  0  0  0
 12 39  1  0  0  0  0
 13 41  1  0  0  0  0
 14 39  2  0  0  0  0
 44 15  1  6  0  0  0
 45 16  1  6  0  0  0
 46 17  1  1  0  0  0
 47 18  1  1  0  0  0
 19 49  1  0  0  0  0
 20 50  2  0  0  0  0
 21 51  1  0  0  0  0
 22 52  2  0  0  0  0
 23 55  2  0  0  0  0
 27 24  1  1  0  0  0
 24 50  1  0  0  0  0
 42 25  1  1  0  0  0
 25 55  1  0  0  0  0
 26 31  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 36  1  0  0  0  0
 28 57  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 41  1  6  0  0  0
 36 38  1  0  0  0  0
 37 40  1  0  0  0  0
 37 42  1  0  0  0  0
 38 49  1  0  0  0  0
 40 44  1  0  0  0  0
 42 52  1  0  0  0  0
 43 45  1  0  0  0  0
 44 51  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 53  1  1  0  0  0
 50 54  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0006579
     RDKit          3D
3-Sialyl Lewis
108110  0  0  0  0  0  0  0  0999 V2000
   -4.4904    4.6995   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    3.9532   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    4.0697   -0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    3.1018    0.4239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    2.3704    1.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9960    2.6905    2.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    3.5192    3.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    0.8938    0.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9658    0.2179    1.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -0.2824    0.9358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9032   -1.6805    0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180   -2.0295   -0.3411 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2332   -3.4262   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161   -3.8260   -1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.0617   -0.8122 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7063   -1.8578   -1.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -0.1711    0.2267 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5530   -0.7244    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873    0.0284    0.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8406    1.0563    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    0.9983    2.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    2.0418    1.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714    0.5849   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427   -0.1941   -1.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7244   -1.5320   -1.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3060   -0.1367   -0.8215 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9075    1.1338   -1.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1955    1.2101   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230    2.5561   -1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242    0.1649   -1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736   -0.4456    0.5968 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8527   -1.6467    1.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6434   -2.7339    0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   -2.0511    2.4353 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2652   -2.4987    2.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910   -0.9937    3.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -0.4811    3.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027   -0.9019    0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.0948    1.4180 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3061    1.4717    1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    0.2041    1.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1220    0.8377    0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5921    0.1079   -0.8202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0788    0.6525   -2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192   -0.1859   -3.0905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1917   -1.2111   -3.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6616   -0.7947   -3.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4970   -2.1069   -3.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4484   -0.9245   -1.9253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1536   -2.0956   -1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0794    0.2175   -0.9613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4193    1.3947   -1.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    0.1046    2.4461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7073   -0.5443    3.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249   -0.7848    2.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084   -0.8843    3.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    4.9621   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    5.6629   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963    4.1534   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252    3.0493    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134    2.7733    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    2.2407    3.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486    0.8117   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    0.0244   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -2.1292   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -3.4524    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -4.1511    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -4.0097   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -0.4702   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -2.1997   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.8563   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    2.4507    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    0.7515   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    1.6543   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    0.2541   -2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.7478   -2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -0.9281   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987    2.0042   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5153    2.8531   -2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9069    2.4399   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491    3.3297   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911    0.3342    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962   -1.3008    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130   -2.8099   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291   -2.9165    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -2.9498    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391   -0.2008    3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8630   -1.5397    4.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7604   -1.0655    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -0.4994    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    1.9466    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351   -0.8531    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280   -0.9405   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    0.4619   -3.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -1.5971   -4.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -1.9721   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -0.6317   -2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3158   -0.2750   -3.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1281   -2.7405   -3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5306   -0.9038   -2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6183   -2.1410   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6651    0.1734   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3534    1.4083   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307    1.0407    2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855   -0.1439    4.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7435   -1.8047    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753   -0.3540    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582   -1.0777    4.5114 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  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 31 38  1  0
 17 39  1  0
 39 40  1  0
  8 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
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 49 50  1  0
 49 51  1  0
 51 52  1  0
 41 53  1  0
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 55 56  1  0
 39 10  1  0
 51 43  1  0
 38 19  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  5 61  1  6
  6 62  1  0
  8 63  1  6
 10 64  1  6
 12 65  1  6
 13 66  1  0
 13 67  1  0
 14 68  1  0
 15 69  1  6
 16 70  1  0
 17 71  1  6
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  6
 25 76  1  0
 26 77  1  6
 27 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  1
 32 83  1  1
 33 84  1  0
 34 85  1  1
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 39 90  1  1
 40 91  1  0
 41 92  1  6
 43 93  1  1
 45 94  1  6
 46 95  1  0
 46 96  1  0
 46 97  1  0
 47 98  1  6
 48 99  1  0
 49100  1  6
 50101  1  0
 51102  1  1
 52103  1  0
 53104  1  1
 54105  1  0
 55106  1  0
 55107  1  0
 56108  1  0
M  END


  Mrv0541 02231220442D          

 57 59  0  0  1  0            999 V2000
   16.2396  -11.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3667  -10.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5101   -9.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7956   -8.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3831  -13.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3667   -9.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7956  -11.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2081   -6.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5253  -14.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9706   -5.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8108  -11.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7168  -10.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9391  -10.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542  -10.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5581   -7.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0330   -4.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2081   -3.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5581   -3.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3818  -12.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3831  -14.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7331   -6.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2706   -8.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6831   -7.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542  -14.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4457   -6.9311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542  -11.5495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9542  -13.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2396  -12.7869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0812  -10.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6686  -12.7869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6686  -11.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0812   -9.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7956  -10.8350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7956   -9.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5101  -10.4224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5253  -13.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2081   -7.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8108  -12.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5417  -10.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7956   -6.9311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2245  -10.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0330   -7.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7956   -5.5021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9706   -6.9311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2081   -4.7876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7956   -4.0731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9706   -4.0731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5581   -4.7876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0963  -13.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6686  -14.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5581   -6.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4457   -8.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7331   -4.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6686  -15.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2706   -6.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6831   -6.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6681  -12.4569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 28  1  0  0  0  0
 26  2  1  6  0  0  0
 29  2  1  6  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
 34  4  1  6  0  0  0
 37  4  1  1  0  0  0
 30  5  1  6  0  0  0
 32  6  1  1  0  0  0
 33  7  1  6  0  0  0
 40  8  1  1  0  0  0
 43  8  1  6  0  0  0
 36  9  1  6  0  0  0
 10 43  1  0  0  0  0
 10 48  1  0  0  0  0
 38 11  1  1  0  0  0
 12 39  1  0  0  0  0
 13 41  1  0  0  0  0
 14 39  2  0  0  0  0
 44 15  1  6  0  0  0
 45 16  1  6  0  0  0
 46 17  1  1  0  0  0
 47 18  1  1  0  0  0
 19 49  1  0  0  0  0
 20 50  2  0  0  0  0
 21 51  1  0  0  0  0
 22 52  2  0  0  0  0
 23 55  2  0  0  0  0
 27 24  1  1  0  0  0
 24 50  1  0  0  0  0
 42 25  1  1  0  0  0
 25 55  1  0  0  0  0
 26 31  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 36  1  0  0  0  0
 28 57  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 41  1  6  0  0  0
 36 38  1  0  0  0  0
 37 40  1  0  0  0  0
 37 42  1  0  0  0  0
 38 49  1  0  0  0  0
 40 44  1  0  0  0  0
 42 52  1  0  0  0  0
 43 45  1  0  0  0  0
 44 51  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 53  1  1  0  0  0
 50 54  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006579

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@@H](NC(C)=O)C=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)54-25(15(42)7-36)24(12(5-34)32-10(2)38)53-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1

> <INCHI_KEY>
INZOTETZQBPBCE-NYLDSJSYSA-N

> <FORMULA>
C31H52N2O23

> <MOLECULAR_WEIGHT>
820.7442

> <EXACT_MASS>
820.29608598

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
77.25128124662123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-2-acetamido-5,6-dihydroxy-1-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-8.753391028

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.287729567978577

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.888138360734149

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655803395426762

> <JCHEM_POLAR_SURFACE_AREA>
410.7099999999999

> <JCHEM_REFRACTIVITY>
172.00109999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sialyl-lewis A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006579
     RDKit          3D
3-Sialyl Lewis
108110  0  0  0  0  0  0  0  0999 V2000
   -4.4904    4.6995   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    3.9532   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    4.0697   -0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    3.1018    0.4239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    2.3704    1.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9960    2.6905    2.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    3.5192    3.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    0.8938    0.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9658    0.2179    1.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -0.2824    0.9358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9032   -1.6805    0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180   -2.0295   -0.3411 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2332   -3.4262   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161   -3.8260   -1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.0617   -0.8122 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7063   -1.8578   -1.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -0.1711    0.2267 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5530   -0.7244    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873    0.0284    0.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8406    1.0563    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    0.9983    2.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    2.0418    1.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714    0.5849   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427   -0.1941   -1.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7244   -1.5320   -1.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3060   -0.1367   -0.8215 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9075    1.1338   -1.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1955    1.2101   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230    2.5561   -1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242    0.1649   -1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736   -0.4456    0.5968 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8527   -1.6467    1.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6434   -2.7339    0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   -2.0511    2.4353 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2652   -2.4987    2.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910   -0.9937    3.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -0.4811    3.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027   -0.9019    0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.0948    1.4180 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3061    1.4717    1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    0.2041    1.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1220    0.8377    0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5921    0.1079   -0.8202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0788    0.6525   -2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192   -0.1859   -3.0905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1917   -1.2111   -3.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6616   -0.7947   -3.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4970   -2.1069   -3.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4484   -0.9245   -1.9253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1536   -2.0956   -1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0794    0.2175   -0.9613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4193    1.3947   -1.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    0.1046    2.4461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7073   -0.5443    3.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249   -0.7848    2.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084   -0.8843    3.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    4.9621   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    5.6629   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963    4.1534   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1765    0.4619   -3.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -1.5971   -4.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -1.9721   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5306   -0.9038   -2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6183   -2.1410   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6651    0.1734   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9307    1.0407    2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7435   -1.8047    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753   -0.3540    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582   -1.0777    4.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 56108  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      30.314 -22.329   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.418 -20.225   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      36.419 -17.915   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      35.085 -15.605   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      34.315 -24.639   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      32.418 -17.145   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      35.085 -21.765   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      35.855 -11.604   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      28.981 -26.179   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      33.545 -10.271   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.647 -22.329   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      29.338 -20.225   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      39.086 -19.455   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      31.648 -18.892   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      32.775 -14.272   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      37.395  -8.937   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      35.855  -6.270   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      32.775  -6.270   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      24.979 -23.869   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.315 -26.179   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      31.235 -11.604   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      39.705 -15.605   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      40.475 -14.272   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      31.648 -26.179   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      38.165 -12.938   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      31.648 -21.559   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.648 -24.639   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.314 -23.869   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.752 -19.455   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.981 -23.869   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.981 -22.329   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.752 -17.915   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.085 -20.225   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.085 -17.145   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.419 -19.455   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.981 -24.639   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.855 -14.272   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.647 -23.869   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.878 -20.225   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.085 -12.938   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.752 -20.225   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      37.395 -14.272   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      35.085 -10.271   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      33.545 -12.938   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      35.855  -8.937   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.085  -7.603   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.545  -7.603   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.775  -8.937   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.313 -24.639   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.981 -26.949   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.775 -11.604   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.165 -15.605   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.235  -8.937   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      32.981 -28.489   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      39.705 -12.938   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      40.475 -11.604   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      29.247 -23.253   0.000  0.00  0.00           H+0
CONECT    1   26   28                                                       
CONECT    2   26   29                                                       
CONECT    3   34   35                                                       
CONECT    4   34   37                                                       
CONECT    5   30                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   40   43                                                       
CONECT    9   36                                                            
CONECT   10   43   48                                                       
CONECT   11   38                                                            
CONECT   12   39                                                            
CONECT   13   41                                                            
CONECT   14   39                                                            
CONECT   15   44                                                            
CONECT   16   45                                                            
CONECT   17   46                                                            
CONECT   18   47                                                            
CONECT   19   49                                                            
CONECT   20   50                                                            
CONECT   21   51                                                            
CONECT   22   52                                                            
CONECT   23   55                                                            
CONECT   24   27   50                                                       
CONECT   25   42   55                                                       
CONECT   26    1    2   31   39                                             
CONECT   27   24   28   30                                                  
CONECT   28    1   27   36   57                                             
CONECT   29    2   32   33                                                  
CONECT   30    5   27   31                                                  
CONECT   31   26   30                                                       
CONECT   32    6   29   34                                                  
CONECT   33    7   29   35                                                  
CONECT   34    3    4   32                                                  
CONECT   35    3   33   41                                                  
CONECT   36    9   28   38                                                  
CONECT   37    4   40   42                                                  
CONECT   38   11   36   49                                                  
CONECT   39   12   14   26                                                  
CONECT   40    8   37   44                                                  
CONECT   41   13   35                                                       
CONECT   42   25   37   52                                                  
CONECT   43    8   10   45                                                  
CONECT   44   15   40   51                                                  
CONECT   45   16   43   46                                                  
CONECT   46   17   45   47                                                  
CONECT   47   18   46   48                                                  
CONECT   48   10   47   53                                                  
CONECT   49   19   38                                                       
CONECT   50   20   24   54                                                  
CONECT   51   21   44                                                       
CONECT   52   22   42                                                       
CONECT   53   48                                                            
CONECT   54   50                                                            
CONECT   55   23   25   56                                                  
CONECT   56   55                                                            
CONECT   57   28                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0006579
HETATM    1  C1  UNL     1      -4.490   4.699  -1.467  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.530   3.953  -0.655  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.291   4.070  -0.929  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.880   3.102   0.424  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.921   2.370   1.218  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.996   2.690   2.663  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.814   3.519   3.026  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.886   0.894   0.910  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.966   0.218   1.703  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.964  -0.282   0.936  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.903  -1.681   0.875  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.318  -2.030  -0.341  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.233  -3.426  -0.151  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.816  -3.826  -1.363  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.712  -1.062  -0.812  1.00  0.00           C  
HETATM   16  O6  UNL     1       1.706  -1.858  -1.440  1.00  0.00           O  
HETATM   17  C10 UNL     1       1.336  -0.171   0.227  1.00  0.00           C  
HETATM   18  O7  UNL     1       2.553  -0.724   0.529  1.00  0.00           O  
HETATM   19  C11 UNL     1       3.687   0.028   0.342  1.00  0.00           C  
HETATM   20  C12 UNL     1       3.841   1.056   1.437  1.00  0.00           C  
HETATM   21  O8  UNL     1       3.113   0.998   2.432  1.00  0.00           O  
HETATM   22  O9  UNL     1       4.786   2.042   1.304  1.00  0.00           O  
HETATM   23  C13 UNL     1       3.971   0.585  -0.976  1.00  0.00           C  
HETATM   24  C14 UNL     1       5.043  -0.194  -1.692  1.00  0.00           C  
HETATM   25  O10 UNL     1       4.724  -1.532  -1.812  1.00  0.00           O  
HETATM   26  C15 UNL     1       6.306  -0.137  -0.822  1.00  0.00           C  
HETATM   27  N2  UNL     1       6.908   1.134  -1.070  1.00  0.00           N  
HETATM   28  C16 UNL     1       8.195   1.210  -1.652  1.00  0.00           C  
HETATM   29  C17 UNL     1       8.823   2.556  -1.909  1.00  0.00           C  
HETATM   30  O11 UNL     1       8.824   0.165  -1.957  1.00  0.00           O  
HETATM   31  C18 UNL     1       5.974  -0.446   0.597  1.00  0.00           C  
HETATM   32  C19 UNL     1       6.853  -1.647   1.020  1.00  0.00           C  
HETATM   33  O12 UNL     1       6.643  -2.734   0.190  1.00  0.00           O  
HETATM   34  C20 UNL     1       6.570  -2.051   2.435  1.00  0.00           C  
HETATM   35  O13 UNL     1       5.265  -2.499   2.625  1.00  0.00           O  
HETATM   36  C21 UNL     1       6.891  -0.994   3.460  1.00  0.00           C  
HETATM   37  O14 UNL     1       8.159  -0.481   3.350  1.00  0.00           O  
HETATM   38  O15 UNL     1       4.703  -0.902   0.712  1.00  0.00           O  
HETATM   39  C22 UNL     1       0.447   0.095   1.418  1.00  0.00           C  
HETATM   40  O16 UNL     1       0.306   1.472   1.696  1.00  0.00           O  
HETATM   41  C23 UNL     1      -4.225   0.204   1.034  1.00  0.00           C  
HETATM   42  O17 UNL     1      -5.122   0.838   0.231  1.00  0.00           O  
HETATM   43  C24 UNL     1      -5.592   0.108  -0.820  1.00  0.00           C  
HETATM   44  O18 UNL     1      -5.079   0.653  -2.015  1.00  0.00           O  
HETATM   45  C25 UNL     1      -5.319  -0.186  -3.091  1.00  0.00           C  
HETATM   46  C26 UNL     1      -4.192  -1.211  -3.155  1.00  0.00           C  
HETATM   47  C27 UNL     1      -6.662  -0.795  -3.175  1.00  0.00           C  
HETATM   48  O19 UNL     1      -6.497  -2.107  -3.683  1.00  0.00           O  
HETATM   49  C28 UNL     1      -7.448  -0.925  -1.925  1.00  0.00           C  
HETATM   50  O20 UNL     1      -7.154  -2.096  -1.212  1.00  0.00           O  
HETATM   51  C29 UNL     1      -7.079   0.218  -0.961  1.00  0.00           C  
HETATM   52  O21 UNL     1      -7.419   1.395  -1.673  1.00  0.00           O  
HETATM   53  C30 UNL     1      -4.684   0.105   2.446  1.00  0.00           C  
HETATM   54  O22 UNL     1      -3.707  -0.544   3.247  1.00  0.00           O  
HETATM   55  C31 UNL     1      -5.925  -0.785   2.561  1.00  0.00           C  
HETATM   56  O23 UNL     1      -6.308  -0.884   3.913  1.00  0.00           O  
HETATM   57  H1  UNL     1      -5.378   4.962  -0.820  1.00  0.00           H  
HETATM   58  H2  UNL     1      -4.083   5.663  -1.841  1.00  0.00           H  
HETATM   59  H3  UNL     1      -4.896   4.153  -2.327  1.00  0.00           H  
HETATM   60  H4  UNL     1      -4.925   3.049   0.622  1.00  0.00           H  
HETATM   61  H5  UNL     1      -1.913   2.773   0.859  1.00  0.00           H  
HETATM   62  H6  UNL     1      -2.376   2.241   3.417  1.00  0.00           H  
HETATM   63  H7  UNL     1      -2.549   0.812  -0.140  1.00  0.00           H  
HETATM   64  H8  UNL     1      -1.102   0.024  -0.138  1.00  0.00           H  
HETATM   65  H9  UNL     1      -1.160  -2.129  -1.059  1.00  0.00           H  
HETATM   66  H10 UNL     1       1.008  -3.452   0.650  1.00  0.00           H  
HETATM   67  H11 UNL     1      -0.577  -4.151   0.046  1.00  0.00           H  
HETATM   68  H12 UNL     1       0.097  -4.010  -2.035  1.00  0.00           H  
HETATM   69  H13 UNL     1       0.289  -0.470  -1.647  1.00  0.00           H  
HETATM   70  H14 UNL     1       2.328  -2.200  -0.731  1.00  0.00           H  
HETATM   71  H15 UNL     1       1.438   0.856  -0.233  1.00  0.00           H  
HETATM   72  H16 UNL     1       5.234   2.451   2.095  1.00  0.00           H  
HETATM   73  H17 UNL     1       3.078   0.752  -1.625  1.00  0.00           H  
HETATM   74  H18 UNL     1       4.333   1.654  -0.824  1.00  0.00           H  
HETATM   75  H19 UNL     1       5.255   0.254  -2.692  1.00  0.00           H  
HETATM   76  H20 UNL     1       4.200  -1.748  -2.624  1.00  0.00           H  
HETATM   77  H21 UNL     1       7.029  -0.928  -1.199  1.00  0.00           H  
HETATM   78  H22 UNL     1       6.399   2.004  -0.829  1.00  0.00           H  
HETATM   79  H23 UNL     1       8.515   2.853  -2.935  1.00  0.00           H  
HETATM   80  H24 UNL     1       9.907   2.440  -1.892  1.00  0.00           H  
HETATM   81  H25 UNL     1       8.449   3.330  -1.230  1.00  0.00           H  
HETATM   82  H26 UNL     1       6.291   0.334   1.322  1.00  0.00           H  
HETATM   83  H27 UNL     1       7.896  -1.301   0.970  1.00  0.00           H  
HETATM   84  H28 UNL     1       7.413  -2.810  -0.435  1.00  0.00           H  
HETATM   85  H29 UNL     1       7.229  -2.917   2.655  1.00  0.00           H  
HETATM   86  H30 UNL     1       4.884  -2.950   1.826  1.00  0.00           H  
HETATM   87  H31 UNL     1       6.139  -0.201   3.548  1.00  0.00           H  
HETATM   88  H32 UNL     1       6.863  -1.540   4.452  1.00  0.00           H  
HETATM   89  H33 UNL     1       8.760  -1.065   2.833  1.00  0.00           H  
HETATM   90  H34 UNL     1       0.710  -0.499   2.301  1.00  0.00           H  
HETATM   91  H35 UNL     1       0.677   1.947   0.906  1.00  0.00           H  
HETATM   92  H36 UNL     1      -4.035  -0.853   0.672  1.00  0.00           H  
HETATM   93  H37 UNL     1      -5.228  -0.941  -0.815  1.00  0.00           H  
HETATM   94  H38 UNL     1      -5.176   0.462  -3.999  1.00  0.00           H  
HETATM   95  H39 UNL     1      -4.103  -1.597  -4.171  1.00  0.00           H  
HETATM   96  H40 UNL     1      -4.280  -1.972  -2.363  1.00  0.00           H  
HETATM   97  H41 UNL     1      -3.250  -0.632  -2.922  1.00  0.00           H  
HETATM   98  H42 UNL     1      -7.316  -0.275  -3.934  1.00  0.00           H  
HETATM   99  H43 UNL     1      -7.128  -2.740  -3.259  1.00  0.00           H  
HETATM  100  H44 UNL     1      -8.531  -0.904  -2.119  1.00  0.00           H  
HETATM  101  H45 UNL     1      -7.618  -2.141  -0.363  1.00  0.00           H  
HETATM  102  H46 UNL     1      -7.665   0.173  -0.055  1.00  0.00           H  
HETATM  103  H47 UNL     1      -8.353   1.408  -1.941  1.00  0.00           H  
HETATM  104  H48 UNL     1      -4.931   1.041   2.933  1.00  0.00           H  
HETATM  105  H49 UNL     1      -3.785  -0.144   4.145  1.00  0.00           H  
HETATM  106  H50 UNL     1      -5.743  -1.805   2.200  1.00  0.00           H  
HETATM  107  H51 UNL     1      -6.775  -0.354   2.029  1.00  0.00           H  
HETATM  108  H52 UNL     1      -5.558  -1.078   4.511  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    3    4
CONECT    4    5   60
CONECT    5    6    8   61
CONECT    6    7    7   62
CONECT    8    9   41   63
CONECT    9   10
CONECT   10   11   39   64
CONECT   11   12
CONECT   12   13   15   65
CONECT   13   14   66   67
CONECT   14   68
CONECT   15   16   17   69
CONECT   16   70
CONECT   17   18   39   71
CONECT   18   19
CONECT   19   20   23   38
CONECT   20   21   21   22
CONECT   22   72
CONECT   23   24   73   74
CONECT   24   25   26   75
CONECT   25   76
CONECT   26   27   31   77
CONECT   27   28   78
CONECT   28   29   30   30
CONECT   29   79   80   81
CONECT   31   32   38   82
CONECT   32   33   34   83
CONECT   33   84
CONECT   34   35   36   85
CONECT   35   86
CONECT   36   37   87   88
CONECT   37   89
CONECT   39   40   90
CONECT   40   91
CONECT   41   42   53   92
CONECT   42   43
CONECT   43   44   51   93
CONECT   44   45
CONECT   45   46   47   94
CONECT   46   95   96   97
CONECT   47   48   49   98
CONECT   48   99
CONECT   49   50   51  100
CONECT   50  101
CONECT   51   52  102
CONECT   52  103
CONECT   53   54   55  104
CONECT   54  105
CONECT   55   56  106  107
CONECT   56  108
END

HMDB0006579
     RDKit          3D
3-Sialyl Lewis
108110  0  0  0  0  0  0  0  0999 V2000
   -4.4904    4.6995   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    3.9532   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    4.0697   -0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    3.1018    0.4239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    2.3704    1.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9960    2.6905    2.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    3.5192    3.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    0.8938    0.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9658    0.2179    1.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -0.2824    0.9358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9032   -1.6805    0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180   -2.0295   -0.3411 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2332   -3.4262   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161   -3.8260   -1.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.0617   -0.8122 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7063   -1.8578   -1.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -0.1711    0.2267 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5530   -0.7244    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873    0.0284    0.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8406    1.0563    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    0.9983    2.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    2.0418    1.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714    0.5849   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427   -0.1941   -1.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7244   -1.5320   -1.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3060   -0.1367   -0.8215 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9075    1.1338   -1.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1955    1.2101   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230    2.5561   -1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242    0.1649   -1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736   -0.4456    0.5968 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8527   -1.6467    1.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6434   -2.7339    0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   -2.0511    2.4353 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2652   -2.4987    2.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910   -0.9937    3.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -0.4811    3.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027   -0.9019    0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.0948    1.4180 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3061    1.4717    1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    0.2041    1.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1220    0.8377    0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5921    0.1079   -0.8202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0788    0.6525   -2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192   -0.1859   -3.0905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1917   -1.2111   -3.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6616   -0.7947   -3.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4970   -2.1069   -3.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4484   -0.9245   -1.9253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1536   -2.0956   -1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0794    0.2175   -0.9613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4193    1.3947   -1.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    0.1046    2.4461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7073   -0.5443    3.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249   -0.7848    2.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084   -0.8843    3.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    4.9621   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    5.6629   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963    4.1534   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252    3.0493    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134    2.7733    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    2.2407    3.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486    0.8117   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    0.0244   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -2.1292   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -3.4524    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -4.1511    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -4.0097   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -0.4702   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -2.1997   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.8563   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    2.4507    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    0.7515   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    1.6543   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    0.2541   -2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.7478   -2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -0.9281   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987    2.0042   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5153    2.8531   -2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9069    2.4399   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491    3.3297   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911    0.3342    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962   -1.3008    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130   -2.8099   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291   -2.9165    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -2.9498    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391   -0.2008    3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8630   -1.5397    4.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7604   -1.0655    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -0.4994    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    1.9466    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351   -0.8531    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280   -0.9405   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    0.4619   -3.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -1.5971   -4.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -1.9721   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -0.6317   -2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3158   -0.2750   -3.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1281   -2.7405   -3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5306   -0.9038   -2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6183   -2.1410   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6651    0.1734   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3534    1.4083   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307    1.0407    2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855   -0.1439    4.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7435   -1.8047    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753   -0.3540    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582   -1.0777    4.5114 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  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 31 38  1  0
 17 39  1  0
 39 40  1  0
  8 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 41 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 39 10  1  0
 51 43  1  0
 38 19  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  5 61  1  6
  6 62  1  0
  8 63  1  6
 10 64  1  6
 12 65  1  6
 13 66  1  0
 13 67  1  0
 14 68  1  0
 15 69  1  6
 16 70  1  0
 17 71  1  6
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  6
 25 76  1  0
 26 77  1  6
 27 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  1
 32 83  1  1
 33 84  1  0
 34 85  1  1
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 39 90  1  1
 40 91  1  0
 41 92  1  6
 43 93  1  1
 45 94  1  6
 46 95  1  0
 46 96  1  0
 46 97  1  0
 47 98  1  6
 48 99  1  0
 49100  1  6
 50101  1  0
 51102  1  1
 52103  1  0
 53104  1  1
 54105  1  0
 55106  1  0
 55107  1  0
 56108  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3'-Sialyl lewis a	HMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-glucose	HMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-glucose	HMDB
Sialyl lea tri	HMDB
Sialyl lewis a	HMDB
SLea	HMDB
(2S,4S,5R,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-5,6-dihydroxy-2-[(1-hydroxyethylidene)amino]-1-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	Generator, HMDB

Chemical Formula

C₃₁H₅₂N₂O₂₃

Average Molecular Weight

820.7442

Monoisotopic Molecular Weight

820.29608598

IUPAC Name

(2S,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-2-acetamido-5,6-dihydroxy-1-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Traditional Name

sialyl-lewis A

CAS Registry Number

92448-22-1

SMILES

[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@@H](NC(C)=O)C=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO

InChI Identifier

InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)54-25(15(42)7-36)24(12(5-34)32-10(2)38)53-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1

InChI Key

INZOTETZQBPBCE-NYLDSJSYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acylneuraminic acids

Alternative Parents

Substituents

N-acylneuraminic acid
Neuraminic acid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
C-glucuronide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Amino saccharide
Ketal
Oxane
Pyran
Monosaccharide
Fatty acyl
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Aldehyde
Organic nitrogen compound
Primary alcohol
Organopnictogen compound
Organic oxide
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0006579)

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

Not Available

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

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	45.8 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-8.8	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	410.71 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	172 m³·mol⁻¹	ChemAxon
Polarizability	77.25 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
DeepCCS	[M+H]+	260.077	30932474
DeepCCS	[M-H]-	258.353	30932474
DeepCCS	[M-2H]-	292.385	30932474
DeepCCS	[M+Na]+	266.406	30932474
AllCCS	[M+H]+	263.1	32859911
AllCCS	[M+H-H2O]+	263.2	32859911
AllCCS	[M+NH4]+	263.0	32859911
AllCCS	[M+Na]+	262.9	32859911
AllCCS	[M-H]-	274.2	32859911
AllCCS	[M+Na-2H]-	277.6	32859911
AllCCS	[M+HCOO]-	281.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Sialyl Lewis	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@@H](NC(C)=O)C=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	4733.2	Standard polar	33892256
3-Sialyl Lewis	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@@H](NC(C)=O)C=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	5239.6	Standard non polar	33892256
3-Sialyl Lewis	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@@H](NC(C)=O)C=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	6066.3	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 - 3-Sialyl Lewis GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sialyl Lewis GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sialyl Lewis GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sialyl Lewis GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sialyl Lewis GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sialyl Lewis GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sialyl Lewis GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sialyl Lewis GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sialyl Lewis GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sialyl Lewis GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sialyl Lewis GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sialyl Lewis GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sialyl Lewis GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sialyl Lewis GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sialyl Lewis GC-MS (TMS_1_15) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sialyl Lewis GC-MS (TMS_1_16) - 70eV, Positive	Not Available	2021-10-19	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 - 3-Sialyl Lewis 10V, Positive-QTOF	splash10-0udi-0039047780-a6a6eefa31eb1cd8aa37	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sialyl Lewis 20V, Positive-QTOF	splash10-001i-1219050000-24ed19da17cf8095551a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sialyl Lewis 40V, Positive-QTOF	splash10-0ht9-2197012000-e61172bbfcd93fa7dc71	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sialyl Lewis 10V, Negative-QTOF	splash10-0kml-3811003940-bfbedd8c5c1a742e1588	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sialyl Lewis 20V, Negative-QTOF	splash10-0pdr-9847130210-b52a4b20d0eb31cc3b79	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sialyl Lewis 40V, Negative-QTOF	splash10-0a4i-8659000000-a3d562e1e1522405c2b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sialyl Lewis 10V, Positive-QTOF	splash10-0fk9-0002201290-3aa7a8d28cf5c288102b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sialyl Lewis 20V, Positive-QTOF	splash10-05gi-0035397460-100165c981288423ab19	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sialyl Lewis 40V, Positive-QTOF	splash10-02ai-9742023200-8f288fed4a7cfc3f3b4a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sialyl Lewis 10V, Negative-QTOF	splash10-0le9-6141001890-f11d5c1fbe0826e11e5f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sialyl Lewis 20V, Negative-QTOF	splash10-053r-2160031930-ba7fd20ea109f7ae0aef	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sialyl Lewis 40V, Negative-QTOF	splash10-0ldi-4297000000-12c687ed5acc9af26505	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023981

KNApSAcK ID

Not Available

Chemspider ID

559075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

643993

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Reddy, Gurijala V.; Jain, Rakesh K.; Locke, Robert D.; Matta, Khushi L. Synthesis of precursors for the dimeric 3-O-SO3Na LewisX and LewisA structures. Carbohydrate Research (1996), 280(2), 261-76.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Ugorski M, Laskowska A: Sialyl Lewis(a): a tumor-associated carbohydrate antigen involved in adhesion and metastatic potential of cancer cells. Acta Biochim Pol. 2002;49(2):303-11. [PubMed:12362971 ]

Showing metabocard for 3-Sialyl Lewis (HMDB0006579)

MOL for HMDB0006579 (3-Sialyl Lewis)

3D MOL for HMDB0006579 (3-Sialyl Lewis)

3D SDF for HMDB0006579 (3-Sialyl Lewis)

3D-SDF for HMDB0006579 (3-Sialyl Lewis)

PDB for HMDB0006579 (3-Sialyl Lewis)

3D PDB for HMDB0006579 (3-Sialyl Lewis)

SMILES for HMDB0006579 (3-Sialyl Lewis)

INCHI for HMDB0006579 (3-Sialyl Lewis)

Structure for HMDB0006579 (3-Sialyl Lewis)

3D Structure for HMDB0006579 (3-Sialyl Lewis)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra