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Showing metabocard for Sialyl Lea tetra (HMDB0006633)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-28 11:02:16 UTC
Update Date2021-09-14 15:18:57 UTC
HMDB IDHMDB0006633
Secondary Accession Numbers
  • HMDB06633
Metabolite Identification
Common NameSialyl Lea tetra
DescriptionSialyl Lea tetra is a sialylated oligosaccharide normally occurring in human breast milk, with N-acetylglucosamine as the reducing-end residue. Sialylated oligosaccharides are important components of glycoproteins and glycolipids and also occur as free oligosaccharides in several body fluids. In human milk, both free and bound sialylated oligosaccharides have potential biological activity and are known to inhibit viral infection. Sialyl Lewis a is increasingly expressed in melanoma cells, and hypothetically immunotherapy eliciting a humoral response could be therapeutically effective against tumors. (PMID: 9426699 , 2318868 ; 10683228, 1778981).
Structure
Data?1582752398
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006633 (Sialyl Lea tetra)


  Mrv0541 02231220472D          

 67 70  0  0  1  0            999 V2000
   11.8445   -7.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8445   -8.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1295   -8.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595   -6.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1295   -6.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2744   -7.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595   -6.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2744   -8.1228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9881   -8.5353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7003   -8.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7003   -7.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9881   -6.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881   -9.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595   -8.5353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153   -6.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153   -6.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153   -7.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1303   -5.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1303   -4.8228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4153   -4.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7003   -4.8228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7003   -5.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9854   -6.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9854   -4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4162   -4.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1311   -5.1253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.8462   -7.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5611   -5.1253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.9889   -7.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8445   -9.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595   -9.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1303   -7.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  4  6  1  6  0  0  0
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 18 27  1  6  0  0  0
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 50 51  2  0  0  0  0
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 57 66  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
M  END
Download

3D MOL for HMDB0006633 (Sialyl Lea tetra)

HMDB0006633
     RDKit          3D
Sialyl Lea tetra
129132  0  0  0  0  0  0  0  0999 V2000
    9.6111   -2.4730    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1913   -2.1868    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8897   -2.0257    2.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425   -2.1139    0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -1.8372    0.2929 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5534   -0.5222   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444    0.5809    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    0.9506    1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107    1.8181   -0.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1343    1.4845   -1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5357    2.6979    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620    3.1249    1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -0.1759   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -1.2245   -0.9906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5871   -1.3425   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -2.0209    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -2.0732    1.9993 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8231   -2.2997    2.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -0.6875    2.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0831    0.0123    3.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -0.7988    4.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    0.0447    1.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -0.5729    0.7697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0825    0.1340   -0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724    0.6894    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882    1.7656   -0.5369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6941    3.0317   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    3.8519   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    4.7080   -1.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    6.0289   -1.4200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6272    6.6303   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    6.6459   -0.2773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2580    6.7013    0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    5.7764    0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4708    6.3700    1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    4.4101    0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4287    3.5983    0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329    1.4498   -1.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3249    2.3083   -2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    3.5510   -1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    0.1004   -1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971   -0.6338   -0.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5072   -1.9471   -0.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7368   -2.4700   -1.1024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5592   -3.7368   -1.8234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6291   -4.4323   -2.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -3.8693   -2.6521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5860   -3.6068   -3.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -5.2223   -2.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -6.2605   -2.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805   -2.8442    0.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5188   -1.6094    0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6703   -3.4657    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8442   -4.6469   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -0.4954    0.5196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7773   -0.6603    1.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -0.8532    3.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571    0.2362    3.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974   -1.8760    3.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -1.8566    0.1531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5352   -2.9160    0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -0.6672   -2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -1.3730   -2.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.5672   -2.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -2.4359   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801   -2.9396   -0.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3806   -3.7761    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3377   -1.8720    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8453   -3.5530    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458   -2.2403   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775   -2.2522   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -1.7839    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   -0.6114   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    0.1632    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853    1.7864    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361    2.4324   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167    0.7710   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7085    3.5750   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942    2.1295    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    2.5800    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -3.1053    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.8299    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -1.6260    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -0.8602    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    0.2902    2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    0.9800    3.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.3110    5.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.8017    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325    0.9292    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    1.8017   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    3.0971   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    6.4899   -2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831    7.7120   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111    6.2105   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    6.5254   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    7.6905   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    5.9170    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    5.7440   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    7.3786    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    4.3926    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.6963    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131    1.4225   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628    1.8172   -3.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    2.3862   -2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367    3.6838   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -0.1493   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4391   -1.7524   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618   -4.4757   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4772   -5.4062   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -3.0902   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0072   -2.7376   -4.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172   -5.4103   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -5.2855   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130   -6.9520   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6534   -3.4514    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3896   -1.1933    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6105   -2.8786    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560   -1.3619    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -1.9273    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -0.2452    4.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659    0.9188    2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051    0.8128    4.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -1.7555   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   -3.3573    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    1.3458   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -2.2295   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -3.2763   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -3.6635   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -4.5523    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 26 38  1  0
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 41 42  1  0
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 43 44  1  0
 44 45  1  0
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 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 44 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 42 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 23 60  1  0
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 14 62  1  0
 62 63  2  0
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 65 66  1  0
 66 67  1  0
 66  5  1  0
 60 16  1  0
 55 25  1  0
 36 28  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  4 71  1  0
  5 72  1  1
  6 73  1  0
  7 74  1  0
  8 75  1  0
  9 76  1  6
 10 77  1  0
 11 78  1  0
 11 79  1  0
 12 80  1  0
 16 81  1  0
 17 82  1  6
 18 83  1  0
 19 84  1  1
 20 85  1  0
 20 86  1  0
 21 87  1  0
 23 88  1  1
 25 89  1  0
 26 90  1  6
 28 91  1  0
 30 92  1  6
 31 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  6
 33 97  1  0
 34 98  1  6
 35 99  1  0
 36100  1  1
 37101  1  0
 38102  1  1
 39103  1  0
 39104  1  0
 40105  1  0
 42106  1  1
 44107  1  6
 45108  1  1
 46109  1  0
 47110  1  1
 48111  1  0
 49112  1  0
 49113  1  0
 50114  1  0
 51115  1  1
 52116  1  0
 53117  1  0
 55118  1  6
 56119  1  0
 58120  1  0
 58121  1  0
 58122  1  0
 60123  1  6
 61124  1  0
 64125  1  0
 65126  1  0
 65127  1  0
 66128  1  6
 67129  1  0
M  END
Download

3D SDF for HMDB0006633 (Sialyl Lea tetra)


  Mrv0541 02231220472D          

 67 70  0  0  1  0            999 V2000
   11.8445   -7.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8445   -8.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1295   -8.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595   -6.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1295   -6.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2744   -7.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595   -6.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2744   -8.1228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9881   -8.5353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7003   -8.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7003   -7.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9881   -6.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881   -9.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595   -8.5353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153   -6.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153   -6.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153   -7.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1303   -5.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1303   -4.8228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4153   -4.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7003   -4.8228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7003   -5.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9854   -6.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9854   -4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2703   -4.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8453   -4.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8453   -6.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2753   -5.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2753   -5.9503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9889   -6.3628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7011   -5.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7011   -5.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9889   -4.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5603   -8.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5603   -9.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8453   -9.5987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8453  -10.3562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5603  -10.7687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2739  -10.3562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2739   -9.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0890   -9.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1303  -10.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5603  -11.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9889  -10.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4162   -4.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1311   -5.1253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8462   -4.7128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1311   -5.9503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5814   -6.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8462   -6.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8462   -7.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5611   -5.1253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8462   -3.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2761   -4.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5611   -5.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9911   -5.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9889   -3.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9889   -7.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7039   -7.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8445   -9.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595   -9.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2744   -9.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153   -8.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1303   -7.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7039   -2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7039   -3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4175   -3.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  6  0  0  0
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  6  0  0  0
  8 14  1  1  0  0  0
 11 15  1  6  0  0  0
 15 16  1  1  0  0  0
 11 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
 19 26  1  1  0  0  0
 18 27  1  6  0  0  0
 26 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  1  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  6  0  0  0
 37 42  1  1  0  0  0
 38 43  1  1  0  0  0
 39 44  1  1  0  0  0
 32 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  1  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 47 52  1  0  0  0  0
 47 53  1  1  0  0  0
 52 54  1  0  0  0  0
 52 55  1  1  0  0  0
 54 56  1  0  0  0  0
 33 57  1  1  0  0  0
 30 58  1  6  0  0  0
 58 59  1  0  0  0  0
 14 61  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 17 63  2  0  0  0  0
 17 64  1  0  0  0  0
 57 66  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006633

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]([C@@H](O)C=O)[C@@H](O)[C@H](O)CO)[C@H](NC(C)=O)C2O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)C(O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62N2O28/c1-10-21(51)25(55)26(56)34(60-10)64-29-18(9-44)62-33(63-28(16(50)7-42)22(52)14(48)5-40)20(39-12(3)46)31(29)65-35-27(57)32(24(54)17(8-43)61-35)67-37(36(58)59)4-13(47)19(38-11(2)45)30(66-37)23(53)15(49)6-41/h7,10,13-35,40-41,43-44,47-57H,4-6,8-9H2,1-3H3,(H,38,45)(H,39,46)(H,58,59)/t10-,13-,14+,15+,16-,17+,18+,19+,20+,21+,22-,23?,24-,25+,26-,27+,28+,29+,30?,31?,32?,33-,34?,35-,37-/m0/s1

> <INCHI_KEY>
ARDCDNROJUBBMX-NJMSAGAYSA-N

> <FORMULA>
C37H62N2O28

> <MOLECULAR_WEIGHT>
982.8848

> <EXACT_MASS>
982.34890941

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
92.65993504172941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-10.524226673666668

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.45082332777889

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8704197944093828

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054825360917

> <JCHEM_POLAR_SURFACE_AREA>
489.86

> <JCHEM_REFRACTIVITY>
204.4144000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006633 (Sialyl Lea tetra)

HMDB0006633
     RDKit          3D
Sialyl Lea tetra
129132  0  0  0  0  0  0  0  0999 V2000
    9.6111   -2.4730    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1913   -2.1868    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8897   -2.0257    2.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425   -2.1139    0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -1.8372    0.2929 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5534   -0.5222   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444    0.5809    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    0.9506    1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107    1.8181   -0.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1343    1.4845   -1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5357    2.6979    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620    3.1249    1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -0.1759   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -1.2245   -0.9906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5871   -1.3425   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -2.0209    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -2.0732    1.9993 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8231   -2.2997    2.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -0.6875    2.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0831    0.0123    3.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -0.7988    4.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    0.0447    1.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -0.5729    0.7697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0825    0.1340   -0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724    0.6894    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882    1.7656   -0.5369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6941    3.0317   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    3.8519   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    4.7080   -1.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    6.0289   -1.4200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6272    6.6303   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    6.6459   -0.2773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2580    6.7013    0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    5.7764    0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4708    6.3700    1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    4.4101    0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4287    3.5983    0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3249    2.3083   -2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    3.5510   -1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    0.1004   -1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5072   -1.9471   -0.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7368   -2.4700   -1.1024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5592   -3.7368   -1.8234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6291   -4.4323   -2.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -3.8693   -2.6521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5860   -3.6068   -3.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4629   -6.2605   -2.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805   -2.8442    0.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5188   -1.6094    0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2867   -0.4954    0.5196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7773   -0.6603    1.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -0.8532    3.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571    0.2362    3.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974   -1.8760    3.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -1.8566    0.1531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5352   -2.9160    0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -0.6672   -2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -1.3730   -2.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.5672   -2.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -2.4359   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801   -2.9396   -0.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3806   -3.7761    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3377   -1.8720    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8453   -3.5530    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458   -2.2403   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775   -2.2522   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -1.7839    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   -0.6114   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    0.1632    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6361    2.4324   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167    0.7710   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7085    3.5750   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942    2.1295    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    2.5800    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -3.1053    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.8299    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -1.6260    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -0.8602    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    0.2902    2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    0.9800    3.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.3110    5.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.8017    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325    0.9292    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    1.8017   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0006633 (Sialyl Lea tetra)

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  C   UNK     0      22.110 -13.623   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.110 -15.163   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.775 -15.933   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      23.444 -12.853   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      20.775 -12.853   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      24.779 -13.623   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      23.444 -11.313   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      24.779 -15.163   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.111 -15.933   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.441 -15.163   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.441 -13.623   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      26.111 -12.855   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      26.111 -17.473   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      23.444 -15.933   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      28.775 -12.853   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      28.775 -11.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.775 -14.393   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.110 -10.543   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.110  -9.003   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.775  -8.233   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      27.441  -9.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.441 -10.543   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.106 -11.313   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      26.106  -8.233   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.771  -9.003   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      31.445  -8.233   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      31.445 -11.313   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      34.114  -9.567   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.114 -11.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.446 -11.877   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      36.775 -11.107   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      36.775  -9.567   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.446  -8.800   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      32.779 -15.476   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      32.779 -17.016   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.445 -17.918   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.445 -19.332   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.779 -20.102   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      34.111 -19.332   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      34.111 -17.789   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      30.033 -17.173   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      30.110 -20.102   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      32.779 -21.642   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      35.446 -20.102   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      38.110  -8.797   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      39.445  -9.567   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      40.780  -8.797   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      39.445 -11.107   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      38.419 -12.031   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      40.780 -11.877   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      40.780 -13.417   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      42.114  -9.567   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      40.780  -7.257   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      43.449  -8.797   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      42.114 -11.107   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      44.783  -9.567   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      35.446  -7.260   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      35.446 -13.417   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      36.781 -14.187   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      22.110 -18.243   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      23.444 -17.473   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      24.779 -18.243   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      28.775 -15.933   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      30.110 -13.623   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      36.781  -4.950   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      36.781  -6.490   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      38.113  -7.260   0.000  0.00  0.00           O+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    6    7                                                  
CONECT    5    1                                                            
CONECT    6    4    8   12                                                  
CONECT    7    4                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15   17                                             
CONECT   12   11    6                                                       
CONECT   13    9                                                            
CONECT   14    8   61                                                       
CONECT   15   11   16                                                       
CONECT   16   15   18   22                                                  
CONECT   17   11   63   64                                                  
CONECT   18   16   19   27                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   16   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24                                                            
CONECT   26   19   28                                                       
CONECT   27   18                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   58                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32   28   57                                                  
CONECT   34   29   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   35                                                       
CONECT   41   36                                                            
CONECT   42   37                                                            
CONECT   43   38                                                            
CONECT   44   39                                                            
CONECT   45   32   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46   52   53                                                  
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   47   54   55                                                  
CONECT   53   47                                                            
CONECT   54   52   56                                                       
CONECT   55   52                                                            
CONECT   56   54                                                            
CONECT   57   33   66                                                       
CONECT   58   30   59                                                       
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61   14   60   62                                                  
CONECT   62   61                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   66                                                            
CONECT   66   57   65   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END
Download

3D PDB for HMDB0006633 (Sialyl Lea tetra)

COMPND    HMDB0006633
HETATM    1  C1  UNL     1       9.611  -2.473   0.762  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.191  -2.187   1.096  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.890  -2.026   2.301  1.00  0.00           O  
HETATM    4  N1  UNL     1       7.243  -2.114   0.052  1.00  0.00           N  
HETATM    5  C3  UNL     1       5.807  -1.837   0.293  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.553  -0.522  -0.407  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.244   0.581   0.368  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.612   0.951   1.542  1.00  0.00           O  
HETATM    9  C6  UNL     1       6.511   1.818  -0.453  1.00  0.00           C  
HETATM   10  O3  UNL     1       7.134   1.485  -1.670  1.00  0.00           O  
HETATM   11  C7  UNL     1       7.536   2.698   0.278  1.00  0.00           C  
HETATM   12  O4  UNL     1       7.062   3.125   1.498  1.00  0.00           O  
HETATM   13  O5  UNL     1       4.295  -0.176  -0.711  1.00  0.00           O  
HETATM   14  C8  UNL     1       3.402  -1.224  -0.991  1.00  0.00           C  
HETATM   15  O6  UNL     1       2.587  -1.343  -0.003  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.664  -2.021   0.501  1.00  0.00           C  
HETATM   17  C10 UNL     1       1.652  -2.073   1.999  1.00  0.00           C  
HETATM   18  O7  UNL     1       2.823  -2.300   2.636  1.00  0.00           O  
HETATM   19  C11 UNL     1       1.153  -0.688   2.445  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.083   0.012   3.373  1.00  0.00           C  
HETATM   21  O8  UNL     1       2.324  -0.799   4.483  1.00  0.00           O  
HETATM   22  O9  UNL     1       0.837   0.045   1.286  1.00  0.00           O  
HETATM   23  C13 UNL     1      -0.305  -0.573   0.770  1.00  0.00           C  
HETATM   24  O10 UNL     1      -1.083   0.134  -0.091  1.00  0.00           O  
HETATM   25  C14 UNL     1      -2.272   0.689   0.373  1.00  0.00           C  
HETATM   26  C15 UNL     1      -2.688   1.766  -0.537  1.00  0.00           C  
HETATM   27  O11 UNL     1      -2.694   3.032  -0.032  1.00  0.00           O  
HETATM   28  C16 UNL     1      -1.694   3.852  -0.638  1.00  0.00           C  
HETATM   29  O12 UNL     1      -2.171   4.708  -1.569  1.00  0.00           O  
HETATM   30  C17 UNL     1      -2.229   6.029  -1.420  1.00  0.00           C  
HETATM   31  C18 UNL     1      -3.627   6.630  -1.470  1.00  0.00           C  
HETATM   32  C19 UNL     1      -1.481   6.646  -0.277  1.00  0.00           C  
HETATM   33  O13 UNL     1      -2.258   6.701   0.878  1.00  0.00           O  
HETATM   34  C20 UNL     1      -0.250   5.776   0.005  1.00  0.00           C  
HETATM   35  O14 UNL     1       0.471   6.370   1.041  1.00  0.00           O  
HETATM   36  C21 UNL     1      -0.740   4.410   0.375  1.00  0.00           C  
HETATM   37  O15 UNL     1       0.429   3.598   0.449  1.00  0.00           O  
HETATM   38  C22 UNL     1      -4.033   1.450  -1.195  1.00  0.00           C  
HETATM   39  C23 UNL     1      -4.325   2.308  -2.350  1.00  0.00           C  
HETATM   40  O16 UNL     1      -4.754   3.551  -1.962  1.00  0.00           O  
HETATM   41  O17 UNL     1      -3.762   0.100  -1.683  1.00  0.00           O  
HETATM   42  C24 UNL     1      -4.297  -0.634  -0.604  1.00  0.00           C  
HETATM   43  O18 UNL     1      -4.507  -1.947  -0.816  1.00  0.00           O  
HETATM   44  C25 UNL     1      -5.737  -2.470  -1.102  1.00  0.00           C  
HETATM   45  C26 UNL     1      -5.559  -3.737  -1.823  1.00  0.00           C  
HETATM   46  O19 UNL     1      -6.629  -4.432  -2.296  1.00  0.00           O  
HETATM   47  C27 UNL     1      -4.288  -3.869  -2.652  1.00  0.00           C  
HETATM   48  O20 UNL     1      -4.586  -3.607  -3.962  1.00  0.00           O  
HETATM   49  C28 UNL     1      -3.647  -5.222  -2.472  1.00  0.00           C  
HETATM   50  O21 UNL     1      -4.463  -6.261  -2.876  1.00  0.00           O  
HETATM   51  C29 UNL     1      -6.381  -2.844   0.312  1.00  0.00           C  
HETATM   52  O22 UNL     1      -6.519  -1.609   0.972  1.00  0.00           O  
HETATM   53  C30 UNL     1      -7.670  -3.466   0.080  1.00  0.00           C  
HETATM   54  O23 UNL     1      -7.844  -4.647  -0.162  1.00  0.00           O  
HETATM   55  C31 UNL     1      -3.287  -0.495   0.520  1.00  0.00           C  
HETATM   56  N2  UNL     1      -3.777  -0.660   1.731  1.00  0.00           N  
HETATM   57  C32 UNL     1      -4.306  -0.853   3.050  1.00  0.00           C  
HETATM   58  C33 UNL     1      -5.157   0.236   3.661  1.00  0.00           C  
HETATM   59  O24 UNL     1      -4.097  -1.876   3.711  1.00  0.00           O  
HETATM   60  C34 UNL     1       0.170  -1.857   0.153  1.00  0.00           C  
HETATM   61  O25 UNL     1      -0.535  -2.916   0.743  1.00  0.00           O  
HETATM   62  C35 UNL     1       2.727  -0.667  -2.256  1.00  0.00           C  
HETATM   63  O26 UNL     1       1.899  -1.373  -2.823  1.00  0.00           O  
HETATM   64  O27 UNL     1       3.032   0.567  -2.739  1.00  0.00           O  
HETATM   65  C36 UNL     1       4.132  -2.436  -1.407  1.00  0.00           C  
HETATM   66  C37 UNL     1       5.080  -2.940  -0.378  1.00  0.00           C  
HETATM   67  O28 UNL     1       4.381  -3.776   0.516  1.00  0.00           O  
HETATM   68  H1  UNL     1      10.338  -1.872   1.353  1.00  0.00           H  
HETATM   69  H2  UNL     1       9.845  -3.553   0.896  1.00  0.00           H  
HETATM   70  H3  UNL     1       9.846  -2.240  -0.301  1.00  0.00           H  
HETATM   71  H4  UNL     1       7.578  -2.252  -0.927  1.00  0.00           H  
HETATM   72  H5  UNL     1       5.680  -1.784   1.366  1.00  0.00           H  
HETATM   73  H6  UNL     1       6.120  -0.611  -1.388  1.00  0.00           H  
HETATM   74  H7  UNL     1       7.253   0.163   0.754  1.00  0.00           H  
HETATM   75  H8  UNL     1       5.085   1.786   1.458  1.00  0.00           H  
HETATM   76  H9  UNL     1       5.636   2.432  -0.682  1.00  0.00           H  
HETATM   77  H10 UNL     1       7.817   0.771  -1.509  1.00  0.00           H  
HETATM   78  H11 UNL     1       7.709   3.575  -0.390  1.00  0.00           H  
HETATM   79  H12 UNL     1       8.494   2.129   0.334  1.00  0.00           H  
HETATM   80  H13 UNL     1       7.325   2.580   2.235  1.00  0.00           H  
HETATM   81  H14 UNL     1       1.745  -3.105   0.105  1.00  0.00           H  
HETATM   82  H15 UNL     1       0.858  -2.830   2.339  1.00  0.00           H  
HETATM   83  H16 UNL     1       3.522  -1.626   2.393  1.00  0.00           H  
HETATM   84  H17 UNL     1       0.136  -0.860   2.933  1.00  0.00           H  
HETATM   85  H18 UNL     1       3.011   0.290   2.844  1.00  0.00           H  
HETATM   86  H19 UNL     1       1.606   0.980   3.690  1.00  0.00           H  
HETATM   87  H20 UNL     1       1.970  -0.311   5.274  1.00  0.00           H  
HETATM   88  H21 UNL     1      -0.932  -0.802   1.689  1.00  0.00           H  
HETATM   89  H22 UNL     1      -2.133   0.929   1.441  1.00  0.00           H  
HETATM   90  H23 UNL     1      -1.959   1.802  -1.431  1.00  0.00           H  
HETATM   91  H24 UNL     1      -1.092   3.097  -1.273  1.00  0.00           H  
HETATM   92  H25 UNL     1      -1.733   6.490  -2.351  1.00  0.00           H  
HETATM   93  H26 UNL     1      -3.483   7.712  -1.639  1.00  0.00           H  
HETATM   94  H27 UNL     1      -4.211   6.210  -2.311  1.00  0.00           H  
HETATM   95  H28 UNL     1      -4.124   6.525  -0.489  1.00  0.00           H  
HETATM   96  H29 UNL     1      -1.146   7.690  -0.481  1.00  0.00           H  
HETATM   97  H30 UNL     1      -2.845   5.917   0.959  1.00  0.00           H  
HETATM   98  H31 UNL     1       0.336   5.744  -0.952  1.00  0.00           H  
HETATM   99  H32 UNL     1       0.347   7.379   0.984  1.00  0.00           H  
HETATM  100  H33 UNL     1      -1.167   4.393   1.398  1.00  0.00           H  
HETATM  101  H34 UNL     1       0.825   3.696   1.359  1.00  0.00           H  
HETATM  102  H35 UNL     1      -4.813   1.422  -0.434  1.00  0.00           H  
HETATM  103  H36 UNL     1      -5.063   1.817  -3.044  1.00  0.00           H  
HETATM  104  H37 UNL     1      -3.372   2.386  -2.959  1.00  0.00           H  
HETATM  105  H38 UNL     1      -4.737   3.684  -0.986  1.00  0.00           H  
HETATM  106  H39 UNL     1      -5.269  -0.149  -0.427  1.00  0.00           H  
HETATM  107  H40 UNL     1      -6.439  -1.752  -1.500  1.00  0.00           H  
HETATM  108  H41 UNL     1      -5.262  -4.476  -0.896  1.00  0.00           H  
HETATM  109  H42 UNL     1      -6.477  -5.406  -2.332  1.00  0.00           H  
HETATM  110  H43 UNL     1      -3.570  -3.090  -2.241  1.00  0.00           H  
HETATM  111  H44 UNL     1      -5.007  -2.738  -4.109  1.00  0.00           H  
HETATM  112  H45 UNL     1      -3.417  -5.410  -1.378  1.00  0.00           H  
HETATM  113  H46 UNL     1      -2.712  -5.285  -3.041  1.00  0.00           H  
HETATM  114  H47 UNL     1      -4.613  -6.952  -2.169  1.00  0.00           H  
HETATM  115  H48 UNL     1      -5.653  -3.451   0.821  1.00  0.00           H  
HETATM  116  H49 UNL     1      -7.390  -1.193   0.737  1.00  0.00           H  
HETATM  117  H50 UNL     1      -8.611  -2.879   0.108  1.00  0.00           H  
HETATM  118  H51 UNL     1      -2.556  -1.362   0.197  1.00  0.00           H  
HETATM  119  H52 UNL     1      -3.285  -1.927   1.824  1.00  0.00           H  
HETATM  120  H53 UNL     1      -5.934  -0.245   4.296  1.00  0.00           H  
HETATM  121  H54 UNL     1      -5.566   0.919   2.908  1.00  0.00           H  
HETATM  122  H55 UNL     1      -4.505   0.813   4.345  1.00  0.00           H  
HETATM  123  H56 UNL     1       0.021  -1.756  -0.935  1.00  0.00           H  
HETATM  124  H57 UNL     1      -1.166  -3.357   0.102  1.00  0.00           H  
HETATM  125  H58 UNL     1       3.313   1.346  -2.116  1.00  0.00           H  
HETATM  126  H59 UNL     1       4.721  -2.230  -2.347  1.00  0.00           H  
HETATM  127  H60 UNL     1       3.423  -3.276  -1.703  1.00  0.00           H  
HETATM  128  H61 UNL     1       5.812  -3.663  -0.891  1.00  0.00           H  
HETATM  129  H62 UNL     1       3.988  -4.552   0.057  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    3    4
CONECT    4    5   71
CONECT    5    6   66   72
CONECT    6    7   13   73
CONECT    7    8    9   74
CONECT    8   75
CONECT    9   10   11   76
CONECT   10   77
CONECT   11   12   78   79
CONECT   12   80
CONECT   13   14
CONECT   14   15   62   65
CONECT   15   16
CONECT   16   17   60   81
CONECT   17   18   19   82
CONECT   18   83
CONECT   19   20   22   84
CONECT   20   21   85   86
CONECT   21   87
CONECT   22   23
CONECT   23   24   60   88
CONECT   24   25
CONECT   25   26   55   89
CONECT   26   27   38   90
CONECT   27   28
CONECT   28   29   36   91
CONECT   29   30
CONECT   30   31   32   92
CONECT   31   93   94   95
CONECT   32   33   34   96
CONECT   33   97
CONECT   34   35   36   98
CONECT   35   99
CONECT   36   37  100
CONECT   37  101
CONECT   38   39   41  102
CONECT   39   40  103  104
CONECT   40  105
CONECT   41   42
CONECT   42   43   55  106
CONECT   43   44
CONECT   44   45   51  107
CONECT   45   46   47  108
CONECT   46  109
CONECT   47   48   49  110
CONECT   48  111
CONECT   49   50  112  113
CONECT   50  114
CONECT   51   52   53  115
CONECT   52  116
CONECT   53   54   54  117
CONECT   55   56  118
CONECT   56   57  119
CONECT   57   58   59   59
CONECT   58  120  121  122
CONECT   60   61  123
CONECT   61  124
CONECT   62   63   63   64
CONECT   64  125
CONECT   65   66  126  127
CONECT   66   67  128
CONECT   67  129
END
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SMILES for HMDB0006633 (Sialyl Lea tetra)

C[C@@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]([C@@H](O)C=O)[C@@H](O)[C@H](O)CO)[C@H](NC(C)=O)C2O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)C(O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
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INCHI for HMDB0006633 (Sialyl Lea tetra)

InChI=1S/C37H62N2O28/c1-10-21(51)25(55)26(56)34(60-10)64-29-18(9-44)62-33(63-28(16(50)7-42)22(52)14(48)5-40)20(39-12(3)46)31(29)65-35-27(57)32(24(54)17(8-43)61-35)67-37(36(58)59)4-13(47)19(38-11(2)45)30(66-37)23(53)15(49)6-41/h7,10,13-35,40-41,43-44,47-57H,4-6,8-9H2,1-3H3,(H,38,45)(H,39,46)(H,58,59)/t10-,13-,14+,15+,16-,17+,18+,19+,20+,21+,22-,23?,24-,25+,26-,27+,28+,29+,30?,31?,32?,33-,34?,35-,37-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
NeuAca2->3galb1->3(fuca1->4)glcnacHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)- D-galactoseHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)- D-galactoseHMDB
(2S,4S,5R)-2-{[(2R,3R,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,5S,6R)-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-2-{[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxy}-5-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylateGenerator, HMDB
Chemical FormulaC37H62N2O28
Average Molecular Weight982.8848
Monoisotopic Molecular Weight982.34890941
IUPAC Name(2S,4S,5R)-5-acetamido-2-{[(2R,3R,5S,6R)-2-{[(2S,3R,5S,6R)-3-acetamido-6-(hydroxymethyl)-2-{[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxy}-5-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional Name(2S,4S,5R)-5-acetamido-2-{[(2R,3R,5S,6R)-2-{[(2S,3R,5S,6R)-3-acetamido-6-(hydroxymethyl)-2-{[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxy}-5-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CAS Registry Number127321-43-1
SMILES
C[C@@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]([C@@H](O)C=O)[C@@H](O)[C@H](O)CO)[C@H](NC(C)=O)C2O[C@@H]2O[C@H](CO)[C@H](O)C(O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)C(O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C37H62N2O28/c1-10-21(51)25(55)26(56)34(60-10)64-29-18(9-44)62-33(63-28(16(50)7-42)22(52)14(48)5-40)20(39-12(3)46)31(29)65-35-27(57)32(24(54)17(8-43)61-35)67-37(36(58)59)4-13(47)19(38-11(2)45)30(66-37)23(53)15(49)6-41/h7,10,13-35,40-41,43-44,47-57H,4-6,8-9H2,1-3H3,(H,38,45)(H,39,46)(H,58,59)/t10-,13-,14+,15+,16-,17+,18+,19+,20+,21+,22-,23?,24-,25+,26-,27+,28+,29+,30?,31?,32?,33-,34?,35-,37-/m0/s1
InChI KeyARDCDNROJUBBMX-NJMSAGAYSA-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-acylneuraminic acids
Alternative Parents
Substituents
  • Oligosaccharide
  • N-acylneuraminic acid
  • Neuraminic acid
  • N-acyl-alpha-hexosamine
  • Fatty acyl glycoside
  • C-glucuronide
  • Alkyl glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • C-glycosyl compound
  • Ketal
  • Fatty acyl
  • Pyran
  • Oxane
  • Acetamide
  • Alpha-hydroxyaldehyde
  • 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
  • Organopnictogen compound
  • Primary alcohol
  • Organic oxide
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility79.2 g/LALOGPS
logP-2.6ALOGPS
logP-11ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)2.87ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area489.86 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity204.41 m³·mol⁻¹ChemAxon
Polarizability92.66 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+276.00630932474
DeepCCS[M-H]-274.28230932474
DeepCCS[M-2H]-308.31430932474
DeepCCS[M+Na]+282.2230932474
AllCCS[M+H]+279.632859911
AllCCS[M+H-H2O]+280.232859911
AllCCS[M+NH4]+279.032859911
AllCCS[M+Na]+278.832859911
AllCCS[M-H]-321.632859911
AllCCS[M+Na-2H]-326.532859911
AllCCS[M+HCOO]-332.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lea tetra 10V, Positive-QTOFsplash10-014i-0101042049-2386bb26b689ceadebaa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lea tetra 20V, Positive-QTOFsplash10-007o-1201097010-960be680245544466d142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lea tetra 40V, Positive-QTOFsplash10-02ai-5219183221-b0b3785bbeeefa884af52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lea tetra 10V, Negative-QTOFsplash10-0h9c-4630000019-7e005233b30d61a5cdf52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lea tetra 20V, Negative-QTOFsplash10-0bti-9545012114-bb18cfe2fe1ad82b2ede2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lea tetra 40V, Negative-QTOFsplash10-0bt9-8493010000-de6fa864d5415700c8f02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lea tetra 10V, Negative-QTOFsplash10-0f89-0020000039-b3831e6afeae7fb003512021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lea tetra 20V, Negative-QTOFsplash10-03kd-5910000178-e6e6a1bc735668d3e8452021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lea tetra 40V, Negative-QTOFsplash10-052f-8005132901-e96a09529f33e5718bf42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lea tetra 10V, Positive-QTOFsplash10-014i-0000000089-b59c5393dada41f7b9402021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lea tetra 20V, Positive-QTOFsplash10-01di-0200006398-c5bc8afeb480d82478c82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sialyl Lea tetra 40V, Positive-QTOFsplash10-0ac1-9600005022-054ba59bc8acdaf22a702021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024016
KNApSAcK IDNot Available
Chemspider ID35016015
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477879
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceRoth, Steve. Enzymic preparation of oligosaccharides for conjugation to biological macromolecules. PCT Int. Appl. (1991), 50 pp. CODEN: PIXXD2 WO 9116449 A1 19911031 CAN 116:126977 AN 1992:126977
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ravindranath MH, Kelley MC, Jones RC, Amiri AA, Bauer PM, Morton DL: Ratio of IgG:IgM antibodies to sialyl Lewis(x) and GM3 correlates with tumor growth after immunization with melanoma-cell vaccine with different adjuvants in mice. Int J Cancer. 1998 Jan 5;75(1):117-24. [PubMed:9426699 ]
  2. Kitagawa H, Nakada H, Numata Y, Kurosaka A, Fukui S, Funakoshi I, Kawasaki T, Shimada I, Inagaki F, Yamashina I: Occurrence of tetra- and pentasaccharides with the sialyl-Le(a) structure in human milk. J Biol Chem. 1990 Mar 25;265(9):4859-62. [PubMed:2318868 ]