Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-24 10:05:09 UTC

Update Date

2021-09-14 15:18:16 UTC

HMDB ID

HMDB0006565

Secondary Accession Numbers

HMDB06565

Metabolite Identification

Common Name

Sialyl-Lewis X

Description

Carbohydrate antigen which is accumulated in various human cancer tissues and secreted into the blood stream. The carbohydrate moiety can be further modified with fucose or sialic acid. Monoclonal antibodies have been determined which can discriminate each subgroup of this antigen in the sera of cancer patients. Sialyl SSEA-1 antigen is particularly elevated in the sera of patients with a variety of tumors.

Structure

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


  Mrv0541 02231220432D          

 57 59  0  0  1  0            999 V2000
   15.8271  -11.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542  -10.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0976   -9.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3831   -7.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9706  -12.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542   -8.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3831  -11.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8120   -6.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1128  -13.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8120   -4.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3983  -11.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3043  -10.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5266   -9.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5417   -9.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8120   -8.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4621   -6.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2871   -4.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4621   -3.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9693  -12.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9706  -13.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2410   -7.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6687   -5.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542   -5.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5417  -13.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6687   -6.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5417  -11.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5417  -12.7327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8271  -12.3203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6687   -9.9558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2561  -12.3203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2561  -11.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6687   -9.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3831  -10.3683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3831   -8.7182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0976   -9.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1128  -12.7327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0976   -7.4808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3983  -12.3203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1292  -10.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0976   -6.6558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8120  -10.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8120   -7.8933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2245   -5.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3831   -6.2433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0496   -5.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4621   -4.8143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0496   -4.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2245   -4.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6838  -12.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2561  -13.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5266   -7.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8120   -3.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3831   -5.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2561  -14.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542   -6.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2396   -6.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2556  -11.9903    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
 42 15  1  1  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 53  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
 44 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 51  1  0  0  0  0
 43 45  1  0  0  0  0
 44 53  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 52  1  1  0  0  0
 50 54  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0006565
     RDKit          3D
Sialyl-Lewis X
108110  0  0  0  0  0  0  0  0999 V2000
   -4.8291    3.6395   -3.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305    3.1412   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    3.7719   -1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    1.9984   -1.2941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    1.5742   -0.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2427    2.1837    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859    2.9026    0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    0.1176    0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3427   -0.5643    0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881   -1.0765    1.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8238   -2.4341    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7700   -3.1974    0.6060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7163   -4.6500    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1410   -2.6377    0.7479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1214   -3.6080    0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2646   -1.5700    1.8104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1789   -2.0313    3.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476   -0.4853    1.4853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7219    0.2605    0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -0.4890   -0.4456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8758    0.3602   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -0.1435    0.6337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8748    0.6488    1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    1.4854    2.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4589    2.8271    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    3.3267    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    1.6852    0.8403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3210    2.1428   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    0.2451    0.5217 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6154    0.2554   -0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -0.0842    0.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9928   -1.3396    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -2.1260    1.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568   -1.8246    1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    1.1114    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098    1.0895    1.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0188    2.2815    2.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    1.1086    0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8955    1.0421    0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6975    2.1961    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0977    2.1221    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2527    3.3296    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -0.0666   -0.6634 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7543   -0.2455   -2.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2369   -1.4212   -2.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189   -0.4561   -1.9409 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6852   -0.6247   -3.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771   -1.7959   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535   -2.0049   -1.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    0.0054   -0.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -0.3539   -0.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5168   -1.6838   -0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -0.8839   -1.8689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3498    0.2053   -2.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -1.9111   -2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -2.9981   -1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    3.6688   -3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    4.6856   -3.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906    3.0382   -4.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6789    1.5340   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    2.1090    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0197    1.9737    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    0.0250    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296   -0.7550    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5418   -3.2760   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338   -5.3235    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -4.7180    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7475   -5.0133    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3958   -2.1062   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1853   -4.1843    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2614   -1.1071    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4085   -2.9937    3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1859    0.1787    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3580    0.9705    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -1.4208    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -1.1563    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    1.0445    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    3.5093    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    2.6671    3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    4.0470    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    2.3568    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    2.9078   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -0.1855    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -1.9907    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    2.0121    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    1.1602    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    0.2633    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355    3.0830    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    2.1027   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888    0.1369    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446    1.1152    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6964    2.9231    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.2664    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451   -0.9710   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703    0.5835   -2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548   -2.0982   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8354    0.3337   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -0.8441   -3.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257   -1.9262   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1490   -2.6277   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3531   -1.8437   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    0.1717   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -1.9603   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.4053   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    0.2870   -3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -2.2988   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184   -1.5358   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -3.7639   -1.6808 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
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 43 50  1  0
 29 51  1  0
 51 52  1  0
 20 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 18 10  1  0
 51 22  1  0
 50 31  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  5 61  1  1
  6 62  1  0
  8 63  1  1
 10 64  1  1
 12 65  1  6
 13 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  6
 15 70  1  0
 16 71  1  1
 17 72  1  0
 18 73  1  1
 19 74  1  0
 20 75  1  1
 22 76  1  1
 24 77  1  1
 25 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  1
 28 82  1  0
 29 83  1  1
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  1
 37 88  1  0
 38 89  1  6
 39 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 43 94  1  1
 44 95  1  6
 45 96  1  0
 46 97  1  1
 47 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 51102  1  6
 52103  1  0
 53104  1  6
 54105  1  0
 55106  1  0
 55107  1  0
 56108  1  0
M  END


  Mrv0541 02231220432D          

 57 59  0  0  1  0            999 V2000
   15.8271  -11.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542  -10.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0976   -9.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3831   -7.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9706  -12.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542   -8.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3831  -11.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8120   -6.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1128  -13.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8120   -4.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3983  -11.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3043  -10.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5266   -9.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5417   -9.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8120   -8.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4621   -6.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2871   -4.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4621   -3.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9693  -12.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9706  -13.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2410   -7.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6687   -5.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542   -5.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5417  -13.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6687   -6.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5417  -11.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5417  -12.7327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8271  -12.3203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6687   -9.9558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2561  -12.3203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2561  -11.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6687   -9.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3831  -10.3683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3831   -8.7182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0976   -9.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1128  -12.7327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0976   -7.4808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3983  -12.3203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1292  -10.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0976   -6.6558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8120  -10.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8120   -7.8933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2245   -5.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3831   -6.2433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0496   -5.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4621   -4.8143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0496   -4.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2245   -4.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6838  -12.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2561  -13.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5266   -7.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8120   -3.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3831   -5.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2561  -14.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9542   -6.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2396   -6.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2556  -11.9903    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
 42 15  1  1  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 53  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
 44 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 51  1  0  0  0  0
 43 45  1  0  0  0  0
 44 53  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 52  1  1  0  0  0
 50 54  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006565

> <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](O)CO)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](NC(C)=O)C=O)[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)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(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>
LAQPKDLYOBZWBT-NYLDSJSYSA-N

> <FORMULA>
C31H52N2O23

> <MOLECULAR_WEIGHT>
820.7442

> <EXACT_MASS>
820.29608598

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
77.50852917224242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-5-acetamido-1,2-dihydroxy-6-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>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.287260544111641

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.837864781508183

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655803401193247

> <JCHEM_POLAR_SURFACE_AREA>
410.7099999999999

> <JCHEM_REFRACTIVITY>
172.00109999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sialyl-lewis X

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006565
     RDKit          3D
Sialyl-Lewis X
108110  0  0  0  0  0  0  0  0999 V2000
   -4.8291    3.6395   -3.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305    3.1412   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    3.7719   -1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    1.9984   -1.2941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    1.5742   -0.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2427    2.1837    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859    2.9026    0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    0.1176    0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3427   -0.5643    0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881   -1.0765    1.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8238   -2.4341    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7700   -3.1974    0.6060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7163   -4.6500    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1410   -2.6377    0.7479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1214   -3.6080    0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2646   -1.5700    1.8104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1789   -2.0313    3.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476   -0.4853    1.4853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7219    0.2605    0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -0.4890   -0.4456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8758    0.3602   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -0.1435    0.6337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8748    0.6488    1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    1.4854    2.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4589    2.8271    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    3.3267    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    1.6852    0.8403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3210    2.1428   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    0.2451    0.5217 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6154    0.2554   -0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -0.0842    0.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9928   -1.3396    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -2.1260    1.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568   -1.8246    1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    1.1114    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098    1.0895    1.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0188    2.2815    2.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    1.1086    0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8955    1.0421    0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6975    2.1961    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0977    2.1221    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2527    3.3296    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -0.0666   -0.6634 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7543   -0.2455   -2.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2369   -1.4212   -2.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189   -0.4561   -1.9409 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6852   -0.6247   -3.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771   -1.7959   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535   -2.0049   -1.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    0.0054   -0.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -0.3539   -0.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5168   -1.6838   -0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -0.8839   -1.8689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3498    0.2053   -2.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -1.9111   -2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -2.9981   -1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    3.6688   -3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    4.6856   -3.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906    3.0382   -4.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6789    1.5340   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    2.1090    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0197    1.9737    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    0.0250    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296   -0.7550    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5418   -3.2760   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338   -5.3235    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -4.7180    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7475   -5.0133    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3958   -2.1062   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1853   -4.1843    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2614   -1.1071    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4085   -2.9937    3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1859    0.1787    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3580    0.9705    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -1.4208    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -1.1563    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    1.0445    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    3.5093    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    2.6671    3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    4.0470    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    2.3568    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    2.9078   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -0.1855    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -1.9907    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    2.0121    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    1.1602    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    0.2633    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355    3.0830    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    2.1027   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888    0.1369    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446    1.1152    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6964    2.9231    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.2664    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451   -0.9710   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703    0.5835   -2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548   -2.0982   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8354    0.3337   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -0.8441   -3.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257   -1.9262   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1490   -2.6277   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3531   -1.8437   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    0.1717   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -1.9603   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.4053   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    0.2870   -3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -2.2988   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184   -1.5358   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -3.7639   -1.6808 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
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 43 50  1  0
 29 51  1  0
 51 52  1  0
 20 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 18 10  1  0
 51 22  1  0
 50 31  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  5 61  1  1
  6 62  1  0
  8 63  1  1
 10 64  1  1
 12 65  1  6
 13 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  6
 15 70  1  0
 16 71  1  1
 17 72  1  0
 18 73  1  1
 19 74  1  0
 20 75  1  1
 22 76  1  1
 24 77  1  1
 25 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  1
 28 82  1  0
 29 83  1  1
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  1
 37 88  1  0
 38 89  1  6
 39 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 43 94  1  1
 44 95  1  6
 45 96  1  0
 46 97  1  1
 47 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 51102  1  6
 52103  1  0
 53104  1  6
 54105  1  0
 55106  1  0
 55107  1  0
 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      29.544 -21.458   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      31.648 -19.354   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      35.649 -17.044   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.315 -14.734   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      33.545 -23.768   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      31.648 -16.274   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      34.315 -20.894   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      36.982 -11.654   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      28.211 -25.308   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      36.982  -8.987   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      26.877 -21.458   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      28.568 -19.354   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      38.316 -18.584   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      30.878 -18.020   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      36.982 -16.274   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      40.063 -11.654   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      41.603  -8.987   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      40.063  -6.319   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      24.209 -22.998   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      33.545 -25.308   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      39.650 -14.734   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      32.982  -9.344   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      31.648 -10.114   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      30.878 -25.308   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      32.982 -12.424   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      30.878 -20.688   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.878 -23.768   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.544 -22.998   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.982 -18.584   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.211 -22.998   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.211 -21.458   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.982 -17.044   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.315 -19.354   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.315 -16.274   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.649 -18.584   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.211 -23.768   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.649 -13.964   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.877 -22.998   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.108 -19.354   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.649 -12.424   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.982 -19.354   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.982 -14.734   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.752 -10.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.315 -11.654   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      39.293 -10.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.063  -8.987   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      39.293  -7.653   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      37.752  -7.653   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.543 -23.768   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.211 -26.078   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      38.316 -13.964   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      36.982  -6.319   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.315 -10.114   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      32.211 -27.618   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.648 -11.654   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.314 -12.424   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      28.477 -22.382   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   42                                                            
CONECT   16   45                                                            
CONECT   17   46                                                            
CONECT   18   47                                                            
CONECT   19   49                                                            
CONECT   20   50                                                            
CONECT   21   51                                                            
CONECT   22   53                                                            
CONECT   23   55                                                            
CONECT   24   27   50                                                       
CONECT   25   44   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   15   37   51                                                  
CONECT   43    8   10   45                                                  
CONECT   44   25   40   53                                                  
CONECT   45   16   43   46                                                  
CONECT   46   17   45   47                                                  
CONECT   47   18   46   48                                                  
CONECT   48   10   47   52                                                  
CONECT   49   19   38                                                       
CONECT   50   20   24   54                                                  
CONECT   51   21   42                                                       
CONECT   52   48                                                            
CONECT   53   22   44                                                       
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    HMDB0006565
HETATM    1  C1  UNL     1      -4.829   3.640  -3.243  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.331   3.141  -1.946  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.364   3.772  -1.412  1.00  0.00           O  
HETATM    4  N1  UNL     1      -4.893   1.998  -1.294  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.370   1.574  -0.054  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.243   2.184   1.035  1.00  0.00           C  
HETATM    7  O2  UNL     1      -6.186   2.903   0.759  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.168   0.118   0.175  1.00  0.00           C  
HETATM    9  O3  UNL     1      -5.343  -0.564   0.036  1.00  0.00           O  
HETATM   10  C6  UNL     1      -5.888  -1.077   1.219  1.00  0.00           C  
HETATM   11  O4  UNL     1      -5.824  -2.434   1.159  1.00  0.00           O  
HETATM   12  C7  UNL     1      -6.770  -3.197   0.606  1.00  0.00           C  
HETATM   13  C8  UNL     1      -6.716  -4.650   1.092  1.00  0.00           C  
HETATM   14  C9  UNL     1      -8.141  -2.638   0.748  1.00  0.00           C  
HETATM   15  O5  UNL     1      -9.121  -3.608   0.892  1.00  0.00           O  
HETATM   16  C10 UNL     1      -8.265  -1.570   1.810  1.00  0.00           C  
HETATM   17  O6  UNL     1      -8.179  -2.031   3.098  1.00  0.00           O  
HETATM   18  C11 UNL     1      -7.248  -0.485   1.485  1.00  0.00           C  
HETATM   19  O7  UNL     1      -7.722   0.261   0.400  1.00  0.00           O  
HETATM   20  C12 UNL     1      -2.957  -0.489  -0.446  1.00  0.00           C  
HETATM   21  O8  UNL     1      -1.876   0.360  -0.240  1.00  0.00           O  
HETATM   22  C13 UNL     1      -0.916  -0.143   0.634  1.00  0.00           C  
HETATM   23  O9  UNL     1      -0.875   0.649   1.709  1.00  0.00           O  
HETATM   24  C14 UNL     1       0.115   1.485   2.011  1.00  0.00           C  
HETATM   25  C15 UNL     1      -0.459   2.827   2.452  1.00  0.00           C  
HETATM   26  O10 UNL     1      -1.208   3.327   1.395  1.00  0.00           O  
HETATM   27  C16 UNL     1       1.044   1.685   0.840  1.00  0.00           C  
HETATM   28  O11 UNL     1       0.321   2.143  -0.237  1.00  0.00           O  
HETATM   29  C17 UNL     1       1.548   0.245   0.522  1.00  0.00           C  
HETATM   30  O12 UNL     1       2.615   0.255  -0.285  1.00  0.00           O  
HETATM   31  C18 UNL     1       3.866  -0.084   0.209  1.00  0.00           C  
HETATM   32  C19 UNL     1       3.993  -1.340   0.908  1.00  0.00           C  
HETATM   33  O13 UNL     1       3.021  -2.126   1.011  1.00  0.00           O  
HETATM   34  O14 UNL     1       5.157  -1.825   1.539  1.00  0.00           O  
HETATM   35  C20 UNL     1       4.240   1.111   1.104  1.00  0.00           C  
HETATM   36  C21 UNL     1       5.710   1.090   1.432  1.00  0.00           C  
HETATM   37  O15 UNL     1       6.019   2.281   2.080  1.00  0.00           O  
HETATM   38  C22 UNL     1       6.530   1.109   0.116  1.00  0.00           C  
HETATM   39  N2  UNL     1       7.896   1.042   0.569  1.00  0.00           N  
HETATM   40  C23 UNL     1       8.697   2.196   0.598  1.00  0.00           C  
HETATM   41  C24 UNL     1      10.098   2.122   1.063  1.00  0.00           C  
HETATM   42  O16 UNL     1       8.253   3.330   0.231  1.00  0.00           O  
HETATM   43  C25 UNL     1       6.065  -0.067  -0.663  1.00  0.00           C  
HETATM   44  C26 UNL     1       6.754  -0.245  -2.010  1.00  0.00           C  
HETATM   45  O17 UNL     1       6.237  -1.421  -2.626  1.00  0.00           O  
HETATM   46  C27 UNL     1       8.219  -0.456  -1.941  1.00  0.00           C  
HETATM   47  O18 UNL     1       8.685  -0.625  -3.275  1.00  0.00           O  
HETATM   48  C28 UNL     1       8.577  -1.796  -1.278  1.00  0.00           C  
HETATM   49  O19 UNL     1       9.953  -2.005  -1.327  1.00  0.00           O  
HETATM   50  O20 UNL     1       4.720   0.005  -0.871  1.00  0.00           O  
HETATM   51  C29 UNL     1       0.353  -0.354  -0.133  1.00  0.00           C  
HETATM   52  O21 UNL     1       0.517  -1.684  -0.403  1.00  0.00           O  
HETATM   53  C30 UNL     1      -3.114  -0.884  -1.869  1.00  0.00           C  
HETATM   54  O22 UNL     1      -3.350   0.205  -2.705  1.00  0.00           O  
HETATM   55  C31 UNL     1      -4.187  -1.911  -2.133  1.00  0.00           C  
HETATM   56  O23 UNL     1      -3.940  -2.998  -1.289  1.00  0.00           O  
HETATM   57  H1  UNL     1      -5.956   3.669  -3.274  1.00  0.00           H  
HETATM   58  H2  UNL     1      -4.506   4.686  -3.413  1.00  0.00           H  
HETATM   59  H3  UNL     1      -4.491   3.038  -4.102  1.00  0.00           H  
HETATM   60  H4  UNL     1      -5.679   1.534  -1.793  1.00  0.00           H  
HETATM   61  H5  UNL     1      -3.383   2.109   0.131  1.00  0.00           H  
HETATM   62  H6  UNL     1      -5.020   1.974   2.057  1.00  0.00           H  
HETATM   63  H7  UNL     1      -3.951   0.025   1.321  1.00  0.00           H  
HETATM   64  H8  UNL     1      -5.230  -0.755   2.095  1.00  0.00           H  
HETATM   65  H9  UNL     1      -6.542  -3.276  -0.499  1.00  0.00           H  
HETATM   66  H10 UNL     1      -6.234  -5.324   0.374  1.00  0.00           H  
HETATM   67  H11 UNL     1      -6.184  -4.718   2.052  1.00  0.00           H  
HETATM   68  H12 UNL     1      -7.748  -5.013   1.270  1.00  0.00           H  
HETATM   69  H13 UNL     1      -8.396  -2.106  -0.217  1.00  0.00           H  
HETATM   70  H14 UNL     1      -9.185  -4.184   0.096  1.00  0.00           H  
HETATM   71  H15 UNL     1      -9.261  -1.107   1.664  1.00  0.00           H  
HETATM   72  H16 UNL     1      -8.408  -2.994   3.093  1.00  0.00           H  
HETATM   73  H17 UNL     1      -7.186   0.179   2.360  1.00  0.00           H  
HETATM   74  H18 UNL     1      -8.358   0.970   0.733  1.00  0.00           H  
HETATM   75  H19 UNL     1      -2.729  -1.421   0.155  1.00  0.00           H  
HETATM   76  H20 UNL     1      -1.301  -1.156   0.966  1.00  0.00           H  
HETATM   77  H21 UNL     1       0.707   1.044   2.879  1.00  0.00           H  
HETATM   78  H22 UNL     1       0.384   3.509   2.684  1.00  0.00           H  
HETATM   79  H23 UNL     1      -1.052   2.667   3.366  1.00  0.00           H  
HETATM   80  H24 UNL     1      -0.727   4.047   0.938  1.00  0.00           H  
HETATM   81  H25 UNL     1       1.820   2.357   1.147  1.00  0.00           H  
HETATM   82  H26 UNL     1       0.790   2.908  -0.659  1.00  0.00           H  
HETATM   83  H27 UNL     1       1.715  -0.186   1.524  1.00  0.00           H  
HETATM   84  H28 UNL     1       5.118  -1.991   2.547  1.00  0.00           H  
HETATM   85  H29 UNL     1       4.034   2.012   0.494  1.00  0.00           H  
HETATM   86  H30 UNL     1       3.677   1.160   2.024  1.00  0.00           H  
HETATM   87  H31 UNL     1       6.010   0.263   2.067  1.00  0.00           H  
HETATM   88  H32 UNL     1       5.735   3.083   1.567  1.00  0.00           H  
HETATM   89  H33 UNL     1       6.270   2.103  -0.311  1.00  0.00           H  
HETATM   90  H34 UNL     1       8.289   0.137   0.878  1.00  0.00           H  
HETATM   91  H35 UNL     1      10.545   1.115   0.843  1.00  0.00           H  
HETATM   92  H36 UNL     1      10.696   2.923   0.537  1.00  0.00           H  
HETATM   93  H37 UNL     1      10.188   2.266   2.158  1.00  0.00           H  
HETATM   94  H38 UNL     1       6.345  -0.971  -0.096  1.00  0.00           H  
HETATM   95  H39 UNL     1       6.470   0.583  -2.669  1.00  0.00           H  
HETATM   96  H40 UNL     1       6.155  -2.098  -1.914  1.00  0.00           H  
HETATM   97  H41 UNL     1       8.835   0.334  -1.536  1.00  0.00           H  
HETATM   98  H42 UNL     1       9.639  -0.844  -3.185  1.00  0.00           H  
HETATM   99  H43 UNL     1       8.126  -1.926  -0.296  1.00  0.00           H  
HETATM  100  H44 UNL     1       8.149  -2.628  -1.915  1.00  0.00           H  
HETATM  101  H45 UNL     1      10.353  -1.844  -0.414  1.00  0.00           H  
HETATM  102  H46 UNL     1       0.258   0.172  -1.134  1.00  0.00           H  
HETATM  103  H47 UNL     1       0.205  -1.960  -1.299  1.00  0.00           H  
HETATM  104  H48 UNL     1      -2.156  -1.405  -2.238  1.00  0.00           H  
HETATM  105  H49 UNL     1      -2.754   0.287  -3.464  1.00  0.00           H  
HETATM  106  H50 UNL     1      -4.129  -2.299  -3.181  1.00  0.00           H  
HETATM  107  H51 UNL     1      -5.218  -1.536  -2.029  1.00  0.00           H  
HETATM  108  H52 UNL     1      -4.451  -3.764  -1.681  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   20   63
CONECT    9   10
CONECT   10   11   18   64
CONECT   11   12
CONECT   12   13   14   65
CONECT   13   66   67   68
CONECT   14   15   16   69
CONECT   15   70
CONECT   16   17   18   71
CONECT   17   72
CONECT   18   19   73
CONECT   19   74
CONECT   20   21   53   75
CONECT   21   22
CONECT   22   23   51   76
CONECT   23   24
CONECT   24   25   27   77
CONECT   25   26   78   79
CONECT   26   80
CONECT   27   28   29   81
CONECT   28   82
CONECT   29   30   51   83
CONECT   30   31
CONECT   31   32   35   50
CONECT   32   33   33   34
CONECT   34   84
CONECT   35   36   85   86
CONECT   36   37   38   87
CONECT   37   88
CONECT   38   39   43   89
CONECT   39   40   90
CONECT   40   41   42   42
CONECT   41   91   92   93
CONECT   43   44   50   94
CONECT   44   45   46   95
CONECT   45   96
CONECT   46   47   48   97
CONECT   47   98
CONECT   48   49   99  100
CONECT   49  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

HMDB0006565
     RDKit          3D
Sialyl-Lewis X
108110  0  0  0  0  0  0  0  0999 V2000
   -4.8291    3.6395   -3.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305    3.1412   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    3.7719   -1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    1.9984   -1.2941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    1.5742   -0.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2427    2.1837    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859    2.9026    0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    0.1176    0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3427   -0.5643    0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881   -1.0765    1.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8238   -2.4341    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7700   -3.1974    0.6060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7163   -4.6500    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1410   -2.6377    0.7479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1214   -3.6080    0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2646   -1.5700    1.8104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1789   -2.0313    3.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476   -0.4853    1.4853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7219    0.2605    0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -0.4890   -0.4456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8758    0.3602   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -0.1435    0.6337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8748    0.6488    1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    1.4854    2.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4589    2.8271    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    3.3267    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    1.6852    0.8403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3210    2.1428   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    0.2451    0.5217 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6154    0.2554   -0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -0.0842    0.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9928   -1.3396    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -2.1260    1.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568   -1.8246    1.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    1.1114    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098    1.0895    1.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0188    2.2815    2.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    1.1086    0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8955    1.0421    0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6975    2.1961    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0977    2.1221    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2527    3.3296    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -0.0666   -0.6634 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7543   -0.2455   -2.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2369   -1.4212   -2.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189   -0.4561   -1.9409 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6852   -0.6247   -3.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771   -1.7959   -1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535   -2.0049   -1.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    0.0054   -0.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -0.3539   -0.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5168   -1.6838   -0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -0.8839   -1.8689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3498    0.2053   -2.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -1.9111   -2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -2.9981   -1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    3.6688   -3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    4.6856   -3.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906    3.0382   -4.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6789    1.5340   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    2.1090    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0197    1.9737    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    0.0250    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296   -0.7550    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5418   -3.2760   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338   -5.3235    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -4.7180    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7475   -5.0133    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3958   -2.1062   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1853   -4.1843    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2614   -1.1071    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4085   -2.9937    3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1859    0.1787    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3580    0.9705    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -1.4208    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -1.1563    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    1.0445    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    3.5093    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    2.6671    3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    4.0470    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    2.3568    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    2.9078   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -0.1855    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -1.9907    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    2.0121    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    1.1602    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    0.2633    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355    3.0830    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    2.1027   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888    0.1369    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446    1.1152    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6964    2.9231    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.2664    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451   -0.9710   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703    0.5835   -2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548   -2.0982   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8354    0.3337   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -0.8441   -3.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257   -1.9262   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1490   -2.6277   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3531   -1.8437   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    0.1717   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -1.9603   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.4053   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    0.2870   -3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -2.2988   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184   -1.5358   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -3.7639   -1.6808 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
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 43 50  1  0
 29 51  1  0
 51 52  1  0
 20 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 18 10  1  0
 51 22  1  0
 50 31  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  5 61  1  1
  6 62  1  0
  8 63  1  1
 10 64  1  1
 12 65  1  6
 13 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  6
 15 70  1  0
 16 71  1  1
 17 72  1  0
 18 73  1  1
 19 74  1  0
 20 75  1  1
 22 76  1  1
 24 77  1  1
 25 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  1
 28 82  1  0
 29 83  1  1
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  1
 37 88  1  0
 38 89  1  6
 39 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 43 94  1  1
 44 95  1  6
 45 96  1  0
 46 97  1  1
 47 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 51102  1  6
 52103  1  0
 53104  1  6
 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
SLex	ChEMBL, HMDB
Sialyl lewisx	ChEMBL, HMDB
Sialyl lewis-X	ChEMBL, HMDB
Sialyl lex	ChEMBL, HMDB
3'-Sialyl-lewis X	HMDB
3'-Sialyl-lewis-X tetrasaccharide	HMDB
3'-SLeX	HMDB
a-NeuNAc-(2>3)-b-D-gal-(1>4)(a-L-fuc-[1>3])-D-glcnac	HMDB
alpha-NeuNAc-(2>3)-beta-delta-gal-(1>4)(a-L-fuc-[1>3])-delta-glcnac	HMDB
Sialyl lex tri	HMDB
SSEA 1	HMDB, MeSH
3 alpha Fucosyl N acetyl lactosamine	MeSH, HMDB
3 alpha-Fucosyl-N-acetyl lactosamine	MeSH, HMDB
Antigen, lewis X	MeSH, HMDB
Antigens, CD15	MeSH, HMDB
CD15 Antigen	MeSH, HMDB
CD15 Antigens	MeSH, HMDB
Embryonic antigen-1, stage-specific	MeSH, HMDB
Galbeta(1-4)fucalpha(1-3)glcnac	MeSH, HMDB
Hapten X	MeSH, HMDB
Le(X) antigen	MeSH, HMDB
Leu m1 antigens	MeSH, HMDB
Leu-m1 antigens	MeSH, HMDB
Lewis X antigen	MeSH, HMDB
Lewis X hapten	MeSH, HMDB
SSEA 1 determinant	MeSH, HMDB
SSEA-1	MeSH, HMDB
SSEA-1 determinant	MeSH, HMDB
Stage specific embryonic antigen 1	MeSH, HMDB
Stage-specific embryonic antigen-1	MeSH, HMDB
X Antigen, lewis	MeSH, HMDB
X Hapten, lewis	MeSH, HMDB
(2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-1,2-dihydroxy-5-[(1-hydroxyethylidene)amino]-6-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-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R)-5-acetamido-1,2-dihydroxy-6-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 X

CAS Registry Number

98603-84-0

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](O)CO)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](NC(C)=O)C=O)[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)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(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

LAQPKDLYOBZWBT-NYLDSJSYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Glutamic acid or derivatives
Hippuric acid or derivatives
Pterin
Alpha-amino acid
Aminobenzamide
Aminobenzoic acid or derivatives
Pteridine
L-alpha-amino acid
Benzoic acid or derivatives
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Gamma-keto acid
Aminopyrimidine
Aralkylamine
Beta-keto acid
Amino fatty acid
Pyrimidone
Secondary aliphatic/aromatic amine
Gamma-aminoketone
Pyrimidine
Pyrazine
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Keto acid
N-acyl-amine
Carboxylic acid imide, n-substituted
Heteroaromatic compound
Carboxylic acid anhydride
Carboxylic acid imide
Dicarboximide
Vinylogous amide
Ketone
Amino acid
Secondary amine
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Carbonyl group
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Primary amine
Organooxygen compound
Organic oxide
Primary aliphatic amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0006565)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

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	45.5 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-8.8	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.84	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	77.51 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]+	255.268	30932474
DeepCCS	[M-H]-	253.545	30932474
DeepCCS	[M-2H]-	287.576	30932474
DeepCCS	[M+Na]+	261.533	30932474
AllCCS	[M+H]+	263.1	32859911
AllCCS	[M+H-H2O]+	263.2	32859911
AllCCS	[M+NH4]+	262.9	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.09 minutes	32390414
Predicted by Siyang on May 30, 2022	13.4807 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.86 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	575.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1117.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	239.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	34.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	210.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	421.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	372.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	981.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	805.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	144.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1352.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	320.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	460.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	597.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	602.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	703.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sialyl-Lewis X	[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](O)CO)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](NC(C)=O)C=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	4731.8	Standard polar	33892256
Sialyl-Lewis X	[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](O)CO)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](NC(C)=O)C=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	5240.0	Standard non polar	33892256
Sialyl-Lewis X	[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](O)CO)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](NC(C)=O)C=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	6066.2	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 - Sialyl-Lewis X GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialyl-Lewis X GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialyl-Lewis X GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialyl-Lewis X GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialyl-Lewis X GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialyl-Lewis X GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialyl-Lewis X GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialyl-Lewis X GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialyl-Lewis X GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialyl-Lewis X GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialyl-Lewis X GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialyl-Lewis X GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialyl-Lewis X GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialyl-Lewis X GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialyl-Lewis X GC-MS (TMS_1_15) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sialyl-Lewis X 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 - Sialyl-Lewis X 10V, Positive-QTOF	splash10-0zfr-0039047780-bd9a483433a6b32b3f21	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sialyl-Lewis X 20V, Positive-QTOF	splash10-001i-1219050000-55b605a166d86dbfb321	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sialyl-Lewis X 40V, Positive-QTOF	splash10-0hu0-2196012000-f5b9e98bca31bd11ab30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sialyl-Lewis X 10V, Negative-QTOF	splash10-0kml-3812003940-5ce8467310926be298ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sialyl-Lewis X 20V, Negative-QTOF	splash10-0pdr-9657230210-501b68e6e411f1adc5e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sialyl-Lewis X 40V, Negative-QTOF	splash10-0a4i-8459000000-c06d6848a870f6c1eded	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sialyl-Lewis X 10V, Negative-QTOF	splash10-0le9-7140001890-9a9898e9a80d6b2a0f5d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sialyl-Lewis X 20V, Negative-QTOF	splash10-053r-3470032930-399f53553692504e461f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sialyl-Lewis X 40V, Negative-QTOF	splash10-014i-3092000000-571b2edb7a0141c71ab6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sialyl-Lewis X 10V, Positive-QTOF	splash10-0fk9-0003201290-ff78595d0f6dd1cd8d54	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sialyl-Lewis X 20V, Positive-QTOF	splash10-0kn9-0394158260-4888247c7630f5b9b88a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sialyl-Lewis X 40V, Positive-QTOF	splash10-01pa-3920000100-e100073c507f9d9a271e	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

FDB023975

KNApSAcK ID

Not Available

Chemspider ID

559072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sialyl-Lewis X

METLIN ID

Not Available

PubChem Compound

643990

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

Nashed, Mina A.; Musser, John H. A facile and regioselective synthesis of partially benzoylated 3',4'-O-isopropylidene-b-lactosides as standardized key intermediates for sialyl Lewis X (sLeX) analogs. Carbohydrate Research (1993), 250(2), C1-C4.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Enzymes

Enzyme Details

1. 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

2. P-selectin

General function:: Involved in binding
Specific function:: Ca(2+)-dependent receptor for myeloid cells that binds to carbohydrates on neutrophils and monocytes. Mediates the interaction of activated endothelial cells or platelets with leukocytes. The ligand recognized is sialyl-Lewis X. Mediates rapid rolling of leukocyte rolling over vascular surfaces during the initial steps in inflammation through interaction with PSGL1
Gene Name:: SELP
Uniprot ID:: P16109
Molecular weight:: 90833.1

Showing metabocard for Sialyl-Lewis X (HMDB0006565)

MOL for HMDB0006565 (Sialyl-Lewis X)

3D MOL for HMDB0006565 (Sialyl-Lewis X)

3D SDF for HMDB0006565 (Sialyl-Lewis X)

3D-SDF for HMDB0006565 (Sialyl-Lewis X)

PDB for HMDB0006565 (Sialyl-Lewis X)

3D PDB for HMDB0006565 (Sialyl-Lewis X)

SMILES for HMDB0006565 (Sialyl-Lewis X)

INCHI for HMDB0006565 (Sialyl-Lewis X)

Structure for HMDB0006565 (Sialyl-Lewis X)

3D Structure for HMDB0006565 (Sialyl-Lewis X)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes