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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2007-05-24 13:12:01 UTC

Update Date

2022-09-22 18:34:19 UTC

HMDB ID

HMDB0006584

Secondary Accession Numbers

HMDB06584

Metabolite Identification

Common Name

6-Sialyl-N-acetyllactosamine

Description

6-Sialyl-N-acetyllactosamine is an oligosaccharide widely distributed among tissues and is involved in biological processes such as the regulation of the immune response and the progression of colon cancer. Sialylation represents one of the most frequently occurring terminations of the oligosaccharide chains of glycoproteins and glycolipids. Sialic acid is commonly found alpha,3- or alpha,6-linked to galactose (Gal), alpha,6-linked to N-acetylgalactosamine (GalNAc) or alpha,8-linked to another sialic acid. The biosynthesis of the various linkages is mediated by the different members of the sialyltransferase family. The b-galactoside a2,6 sialyltransferase (EC 2.4.99.1, ST6Gal.I) is the only sialyltransferase so far identified able to catalyze the a2,6-sialylation of lactosamine. Although expressed by a single gene, this enzyme shows a complex pattern of regulation which allows its tissue- and stage-specific modulation. The level of expression of the sialyl-alpha2,6-lactosaminyl structures and of ST6Gal.I show a strong dependence on neoplastic transformation and differentiation in several tissues. (PMID: 11425186 ).

Structure

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


  Mrv0541 02231220442D          

 47 49  0  0  1  0            999 V2000
   17.0784   -9.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5555   -7.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5555   -5.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3805   -8.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9844   -4.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2219  -10.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9055   -8.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9055   -5.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0805   -7.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9844   -6.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3640  -11.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4134   -4.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6495   -9.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0304   -8.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5555   -3.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7930   -7.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2206  -10.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2219  -11.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1278   -4.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7930  -11.7041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4134   -5.6568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7930  -10.8792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0784  -10.4667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7930   -9.2292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5074  -10.4667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5074   -9.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1429   -7.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2699   -5.2443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1429   -6.3712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3180   -7.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3180   -6.3712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9055   -7.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9844   -5.6568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3640  -10.8792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2699   -4.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6989   -5.2443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.2055   -8.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5555   -4.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9351  -10.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5074  -12.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1278   -5.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5074  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8422   -5.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4711  -10.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 27  1  0  0  0  0
  2 29  1  0  0  0  0
 28  3  1  6  0  0  0
 29  3  1  6  0  0  0
 24  4  1  1  0  0  0
  4 37  1  0  0  0  0
  5 35  1  0  0  0  0
  5 38  1  0  0  0  0
 25  6  1  6  0  0  0
 30  7  1  6  0  0  0
 31  8  1  1  0  0  0
 32  9  1  6  0  0  0
 33 10  1  1  0  0  0
 34 11  1  6  0  0  0
 12 38  1  0  0  0  0
 39 13  1  1  0  0  0
 14 40  1  0  0  0  0
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 16 40  2  0  0  0  0
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 18 43  2  0  0  0  0
 19 44  2  0  0  0  0
 22 20  1  1  0  0  0
 20 43  1  0  0  0  0
 36 21  1  6  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 34  1  0  0  0  0
 23 47  1  1  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 27 30  1  0  0  0  0
 27 37  1  6  0  0  0
 28 33  1  0  0  0  0
 28 35  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  1  0  0  0  0
 35 41  1  1  0  0  0
 36 38  1  0  0  0  0
 39 42  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END

HMDB0006584
     RDKit          3D
6-Sialyl-N-acetyllactosamine
 88 90  0  0  0  0  0  0  0  0999 V2000
    4.7465   -6.1436   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -4.7937    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -4.7849    1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -3.6396   -0.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   -2.3307    0.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8676   -1.5892    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -0.7937    1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183   -0.9376   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867   -0.6390   -1.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3576    0.3850   -2.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    0.6721   -3.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3788    1.5226   -0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    2.4767    0.6929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3290    2.1877    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    2.2179    0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    2.0136    0.5800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0097    3.1952    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    3.3230    1.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    4.2655    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417    2.0606   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    1.3834   -0.9125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5930    2.3211   -1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096    0.4636    0.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7012   -0.5523   -0.3227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1097   -0.5108   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0009   -1.5398   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6555    0.3792    0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6149   -1.1427    1.8271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3266   -1.7101    2.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5644   -2.9068    3.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197   -3.4090    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0269    3.8621    0.0485 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0737    3.8132   -0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    4.1200   -0.5218 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4919    5.3449   -1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7822    4.5648    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    4.2726   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    4.0658    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896    6.0610   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214    2.9462   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    3.5894   -3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -2.0239   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -1.7194    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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  9 12  1  0
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 13 14  1  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  2  0
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 23 24  1  0
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 34 35  1  0
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 31 38  1  0
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 22 63  1  0
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 36 79  1  0
 37 80  1  0
 39 81  1  1
 40 82  1  0
 41 83  1  1
 42 84  1  0
 43 85  1  6
 44 86  1  0
 45 87  1  6
 46 88  1  0
M  END


  Mrv0541 02231220442D          

 47 49  0  0  1  0            999 V2000
   17.0784   -9.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5555   -7.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5555   -5.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3805   -8.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9844   -4.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2219  -10.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9055   -8.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9055   -5.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0805   -7.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0304   -8.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5555   -3.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7930   -7.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2206  -10.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2219  -11.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1278   -4.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4134   -5.6568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7930  -10.8792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0784  -10.4667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7930   -9.2292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5074  -10.4667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5074   -9.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1429   -7.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2699   -5.2443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1429   -6.3712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3180   -7.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3180   -6.3712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9055   -7.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9844   -5.6568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3640  -10.8792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2699   -4.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6989   -5.2443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5555   -8.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6989   -4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6495  -10.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2055   -8.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5555   -4.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9351  -10.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5074  -12.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1278   -5.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5074  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8422   -5.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4711  -10.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 27  1  0  0  0  0
  2 29  1  0  0  0  0
 28  3  1  6  0  0  0
 29  3  1  6  0  0  0
 24  4  1  1  0  0  0
  4 37  1  0  0  0  0
  5 35  1  0  0  0  0
  5 38  1  0  0  0  0
 25  6  1  6  0  0  0
 30  7  1  6  0  0  0
 31  8  1  1  0  0  0
 32  9  1  6  0  0  0
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 27 30  1  0  0  0  0
 27 37  1  6  0  0  0
 28 33  1  0  0  0  0
 28 35  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 36  1  0  0  0  0
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 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006584

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22?,23-,25-/m0/s1

> <INCHI_KEY>
RPSBVJXBTXEJJG-RAMSCCQBSA-N

> <FORMULA>
C25H42N2O19

> <MOLECULAR_WEIGHT>
674.603

> <EXACT_MASS>
674.238177172

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
62.82861133072065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-7.3936440039999995

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.461243694350273

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.892789339777975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6326128600579475

> <JCHEM_POLAR_SURFACE_AREA>
343.94999999999993

> <JCHEM_REFRACTIVITY>
139.70929999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006584
     RDKit          3D
6-Sialyl-N-acetyllactosamine
 88 90  0  0  0  0  0  0  0  0999 V2000
    4.7465   -6.1436   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -4.7937    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -4.7849    1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -3.6396   -0.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   -2.3307    0.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8676   -1.5892    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -0.7937    1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9867   -0.6390   -1.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3576    0.3850   -2.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    0.6721   -3.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -0.2285   -0.8310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9719    0.5469   -1.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3788    1.5226   -0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    2.4767    0.6929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3290    2.1877    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5237    1.3834   -0.9125 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3974    4.1200   -0.5218 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4919    5.3449   -1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3744   -1.5483   -0.2617 C   0  0  2  0  0  0  0  0  0  0  0  0
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 45 87  1  6
 46 88  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      31.880 -17.998   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.904 -13.227   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      30.904 -10.559   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      32.444 -15.894   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      33.571  -7.479   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      35.881 -20.308   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      27.824 -15.894   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      27.824 -10.559   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      26.284 -13.227   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      33.571 -12.099   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      30.546 -21.848   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      36.238  -7.479   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      29.212 -17.998   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      35.523 -15.894   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      30.904  -5.939   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      33.214 -14.560   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      26.545 -19.538   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      35.881 -21.848   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      37.572  -8.249   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      33.214 -21.848   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      36.238 -10.559   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      33.214 -20.308   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.880 -19.538   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.214 -17.228   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.547 -19.538   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.547 -17.998   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.133 -14.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.237  -9.789   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.133 -11.893   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.594 -14.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.594 -11.893   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.824 -13.227   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.571 -10.559   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.546 -20.308   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.237  -8.249   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.905  -9.789   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.904 -15.894   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.905  -8.249   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.212 -19.538   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.984 -15.894   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.904  -7.479   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.879 -20.308   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.547 -22.618   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.572  -9.789   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.547 -24.158   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      38.905 -10.559   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0      30.746 -18.883   0.000  0.00  0.00           H+0
CONECT    1   23   24                                                       
CONECT    2   27   29                                                       
CONECT    3   28   29                                                       
CONECT    4   24   37                                                       
CONECT    5   35   38                                                       
CONECT    6   25                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9   32                                                            
CONECT   10   33                                                            
CONECT   11   34                                                            
CONECT   12   38                                                            
CONECT   13   39                                                            
CONECT   14   40                                                            
CONECT   15   41                                                            
CONECT   16   40                                                            
CONECT   17   42                                                            
CONECT   18   43                                                            
CONECT   19   44                                                            
CONECT   20   22   43                                                       
CONECT   21   36   44                                                       
CONECT   22   20   23   25                                                  
CONECT   23    1   22   34   47                                             
CONECT   24    1    4   26   40                                             
CONECT   25    6   22   26                                                  
CONECT   26   24   25                                                       
CONECT   27    2   30   37                                                  
CONECT   28    3   33   35                                                  
CONECT   29    2    3   31                                                  
CONECT   30    7   27   32                                                  
CONECT   31    8   29   32                                                  
CONECT   32    9   30   31                                                  
CONECT   33   10   28   36                                                  
CONECT   34   11   23   39                                                  
CONECT   35    5   28   41                                                  
CONECT   36   21   33   38                                                  
CONECT   37    4   27                                                       
CONECT   38    5   12   36                                                  
CONECT   39   13   34   42                                                  
CONECT   40   14   16   24                                                  
CONECT   41   15   35                                                       
CONECT   42   17   39                                                       
CONECT   43   18   20   45                                                  
CONECT   44   19   21   46                                                  
CONECT   45   43                                                            
CONECT   46   44                                                            
CONECT   47   23                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

COMPND    HMDB0006584
HETATM    1  C1  UNL     1       4.747  -6.144  -0.215  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.649  -4.794   0.429  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.573  -4.785   1.681  1.00  0.00           O  
HETATM    4  N1  UNL     1       4.649  -3.640  -0.385  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.555  -2.331   0.229  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.868  -1.589   0.140  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.984  -0.794   1.284  1.00  0.00           O  
HETATM    8  O3  UNL     1       6.118  -0.938  -1.033  1.00  0.00           O  
HETATM    9  C5  UNL     1       4.987  -0.639  -1.798  1.00  0.00           C  
HETATM   10  C6  UNL     1       5.358   0.385  -2.833  1.00  0.00           C  
HETATM   11  O4  UNL     1       4.249   0.672  -3.653  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.929  -0.228  -0.831  1.00  0.00           C  
HETATM   13  O5  UNL     1       2.972   0.547  -1.412  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.706   1.720  -0.693  1.00  0.00           C  
HETATM   15  O6  UNL     1       1.379   1.523  -0.233  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.075   2.477   0.693  1.00  0.00           C  
HETATM   17  C10 UNL     1      -0.329   2.188   1.262  1.00  0.00           C  
HETATM   18  O7  UNL     1      -1.196   2.218   0.220  1.00  0.00           O  
HETATM   19  C11 UNL     1      -2.563   2.014   0.580  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.010   3.195   1.323  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.163   3.323   1.838  1.00  0.00           O  
HETATM   22  O9  UNL     1      -2.147   4.266   1.493  1.00  0.00           O  
HETATM   23  C13 UNL     1      -3.242   2.061  -0.791  1.00  0.00           C  
HETATM   24  C14 UNL     1      -4.524   1.383  -0.913  1.00  0.00           C  
HETATM   25  O10 UNL     1      -5.593   2.321  -1.002  1.00  0.00           O  
HETATM   26  C15 UNL     1      -4.810   0.464   0.258  1.00  0.00           C  
HETATM   27  N2  UNL     1      -5.701  -0.552  -0.323  1.00  0.00           N  
HETATM   28  C16 UNL     1      -7.110  -0.511  -0.097  1.00  0.00           C  
HETATM   29  C17 UNL     1      -8.001  -1.540  -0.691  1.00  0.00           C  
HETATM   30  O11 UNL     1      -7.656   0.379   0.600  1.00  0.00           O  
HETATM   31  C18 UNL     1      -3.554  -0.133   0.734  1.00  0.00           C  
HETATM   32  C19 UNL     1      -3.615  -1.143   1.827  1.00  0.00           C  
HETATM   33  O12 UNL     1      -2.327  -1.710   2.061  1.00  0.00           O  
HETATM   34  C20 UNL     1      -4.565  -2.250   1.806  1.00  0.00           C  
HETATM   35  O13 UNL     1      -4.564  -2.907   3.092  1.00  0.00           O  
HETATM   36  C21 UNL     1      -4.120  -3.409   0.889  1.00  0.00           C  
HETATM   37  O14 UNL     1      -2.863  -3.799   1.355  1.00  0.00           O  
HETATM   38  O15 UNL     1      -2.616   0.821   1.167  1.00  0.00           O  
HETATM   39  C22 UNL     1       1.027   3.862   0.048  1.00  0.00           C  
HETATM   40  O16 UNL     1       0.074   3.813  -0.941  1.00  0.00           O  
HETATM   41  C23 UNL     1       2.397   4.120  -0.522  1.00  0.00           C  
HETATM   42  O17 UNL     1       2.492   5.345  -1.138  1.00  0.00           O  
HETATM   43  C24 UNL     1       2.711   2.975  -1.494  1.00  0.00           C  
HETATM   44  O18 UNL     1       3.910   3.243  -2.150  1.00  0.00           O  
HETATM   45  C25 UNL     1       3.374  -1.548  -0.262  1.00  0.00           C  
HETATM   46  O19 UNL     1       2.554  -1.261   0.825  1.00  0.00           O  
HETATM   47  H1  UNL     1       5.801  -6.478  -0.222  1.00  0.00           H  
HETATM   48  H2  UNL     1       4.099  -6.829   0.359  1.00  0.00           H  
HETATM   49  H3  UNL     1       4.409  -6.090  -1.263  1.00  0.00           H  
HETATM   50  H4  UNL     1       4.715  -3.718  -1.405  1.00  0.00           H  
HETATM   51  H5  UNL     1       4.431  -2.531   1.345  1.00  0.00           H  
HETATM   52  H6  UNL     1       6.655  -2.383   0.249  1.00  0.00           H  
HETATM   53  H7  UNL     1       6.544   0.009   1.144  1.00  0.00           H  
HETATM   54  H8  UNL     1       4.670  -1.563  -2.362  1.00  0.00           H  
HETATM   55  H9  UNL     1       5.808   1.298  -2.408  1.00  0.00           H  
HETATM   56  H10 UNL     1       6.124  -0.016  -3.545  1.00  0.00           H  
HETATM   57  H11 UNL     1       3.973  -0.197  -4.053  1.00  0.00           H  
HETATM   58  H12 UNL     1       4.404   0.298   0.042  1.00  0.00           H  
HETATM   59  H13 UNL     1       3.327   1.790   0.229  1.00  0.00           H  
HETATM   60  H14 UNL     1       1.832   2.508   1.494  1.00  0.00           H  
HETATM   61  H15 UNL     1      -0.471   2.852   2.098  1.00  0.00           H  
HETATM   62  H16 UNL     1      -0.268   1.129   1.653  1.00  0.00           H  
HETATM   63  H17 UNL     1      -2.525   5.196   1.442  1.00  0.00           H  
HETATM   64  H18 UNL     1      -3.322   3.159  -1.052  1.00  0.00           H  
HETATM   65  H19 UNL     1      -2.549   1.680  -1.602  1.00  0.00           H  
HETATM   66  H20 UNL     1      -4.564   0.782  -1.863  1.00  0.00           H  
HETATM   67  H21 UNL     1      -5.226   3.157  -1.421  1.00  0.00           H  
HETATM   68  H22 UNL     1      -5.376   1.095   0.972  1.00  0.00           H  
HETATM   69  H23 UNL     1      -5.336  -1.315  -0.917  1.00  0.00           H  
HETATM   70  H24 UNL     1      -8.831  -1.090  -1.286  1.00  0.00           H  
HETATM   71  H25 UNL     1      -8.412  -2.179   0.102  1.00  0.00           H  
HETATM   72  H26 UNL     1      -7.379  -2.119  -1.422  1.00  0.00           H  
HETATM   73  H27 UNL     1      -3.059  -0.624  -0.140  1.00  0.00           H  
HETATM   74  H28 UNL     1      -3.787  -0.578   2.803  1.00  0.00           H  
HETATM   75  H29 UNL     1      -1.659  -1.322   1.443  1.00  0.00           H  
HETATM   76  H30 UNL     1      -5.607  -2.088   1.608  1.00  0.00           H  
HETATM   77  H31 UNL     1      -3.624  -2.947   3.427  1.00  0.00           H  
HETATM   78  H32 UNL     1      -4.850  -4.221   1.097  1.00  0.00           H  
HETATM   79  H33 UNL     1      -4.115  -3.144  -0.159  1.00  0.00           H  
HETATM   80  H34 UNL     1      -2.283  -3.950   0.554  1.00  0.00           H  
HETATM   81  H35 UNL     1       0.782   4.565   0.877  1.00  0.00           H  
HETATM   82  H36 UNL     1       0.353   4.273  -1.783  1.00  0.00           H  
HETATM   83  H37 UNL     1       3.102   4.066   0.348  1.00  0.00           H  
HETATM   84  H38 UNL     1       2.790   6.061  -0.523  1.00  0.00           H  
HETATM   85  H39 UNL     1       1.921   2.946  -2.246  1.00  0.00           H  
HETATM   86  H40 UNL     1       3.755   3.589  -3.048  1.00  0.00           H  
HETATM   87  H41 UNL     1       2.807  -2.024  -1.066  1.00  0.00           H  
HETATM   88  H42 UNL     1       2.872  -1.719   1.631  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3    4
CONECT    4    5   50
CONECT    5    6   45   51
CONECT    6    7    8   52
CONECT    7   53
CONECT    8    9
CONECT    9   10   12   54
CONECT   10   11   55   56
CONECT   11   57
CONECT   12   13   45   58
CONECT   13   14
CONECT   14   15   43   59
CONECT   15   16
CONECT   16   17   39   60
CONECT   17   18   61   62
CONECT   18   19
CONECT   19   20   23   38
CONECT   20   21   21   22
CONECT   22   63
CONECT   23   24   64   65
CONECT   24   25   26   66
CONECT   25   67
CONECT   26   27   31   68
CONECT   27   28   69
CONECT   28   29   30   30
CONECT   29   70   71   72
CONECT   31   32   38   73
CONECT   32   33   34   74
CONECT   33   75
CONECT   34   35   36   76
CONECT   35   77
CONECT   36   37   78   79
CONECT   37   80
CONECT   39   40   41   81
CONECT   40   82
CONECT   41   42   43   83
CONECT   42   84
CONECT   43   44   85
CONECT   44   86
CONECT   45   46   87
CONECT   46   88
END

HMDB0006584
     RDKit          3D
6-Sialyl-N-acetyllactosamine
 88 90  0  0  0  0  0  0  0  0999 V2000
    4.7465   -6.1436   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -4.7937    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -4.7849    1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -3.6396   -0.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   -2.3307    0.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8676   -1.5892    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -0.7937    1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183   -0.9376   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867   -0.6390   -1.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3576    0.3850   -2.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    0.6721   -3.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -0.2285   -0.8310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9719    0.5469   -1.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    1.7197   -0.6927 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3788    1.5226   -0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    2.4767    0.6929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3290    2.1877    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    2.2179    0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    2.0136    0.5800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0097    3.1952    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    3.3230    1.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    4.2655    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417    2.0606   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    1.3834   -0.9125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5930    2.3211   -1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096    0.4636    0.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7012   -0.5523   -0.3227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1097   -0.5108   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0009   -1.5398   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6555    0.3792    0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -0.1327    0.7341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6149   -1.1427    1.8271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3266   -1.7101    2.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647   -2.2496    1.8062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5644   -2.9068    3.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197   -3.4090    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -3.7991    1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155    0.8210    1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    3.8621    0.0485 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0737    3.8132   -0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    4.1200   -0.5218 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4919    5.3449   -1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    2.9752   -1.4941 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9103    3.2432   -2.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -1.5483   -0.2617 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5540   -1.2609    0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007   -6.4780   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987   -6.8288    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -6.0900   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -3.7179   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309   -2.5307    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547   -2.3829    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444    0.0087    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -1.5628   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077    1.2984   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1245   -0.0156   -3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -0.1972   -4.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    0.2980    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    1.7904    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323    2.5082    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    2.8521    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    1.1293    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    5.1955    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    3.1594   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    1.6799   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5642    0.7819   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259    3.1566   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3764    1.0949    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -1.3153   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8311   -1.0900   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4124   -2.1792    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3793   -2.1186   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589   -0.6237   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869   -0.5781    2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -1.3222    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6069   -2.0876    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -2.9467    3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503   -4.2215    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146   -3.1439   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -3.9502    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    4.5648    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    4.2726   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    4.0658    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896    6.0610   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214    2.9462   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    3.5894   -3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -2.0239   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -1.7194    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 31 38  1  0
 16 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 12 45  1  0
 45 46  1  0
 45  5  1  0
 43 14  1  0
 38 19  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  5 51  1  1
  6 52  1  0
  7 53  1  0
  9 54  1  6
 10 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  1
 14 59  1  1
 16 60  1  1
 17 61  1  0
 17 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  0
 26 68  1  1
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 31 73  1  6
 32 74  1  1
 33 75  1  0
 34 76  1  6
 35 77  1  0
 36 78  1  0
 36 79  1  0
 37 80  1  0
 39 81  1  1
 40 82  1  0
 41 83  1  1
 42 84  1  0
 43 85  1  6
 44 86  1  0
 45 87  1  6
 46 88  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6'-Sialyl-N-acetyllactosamine	HMDB
62-a-N-Acetylneuraminyl-N-acetyllactosam	HMDB
62-alpha-N-Acetylneuraminyl-N-acetyllactosam	HMDB
62-alpha-N-Acetylneuraminyl-N-acetyllactosamine	HMDB
NeuAc alpha,6gal beta1,4gicnac	HMDB
O-(N-Acetyl-a-neuraminosyl)-(2->6)-O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-D-glucose	HMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-D-glucose	HMDB
(2S,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R)-4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	Generator, HMDB

Chemical Formula

C₂₅H₄₂N₂O₁₉

Average Molecular Weight

674.603

Monoisotopic Molecular Weight

674.238177172

IUPAC Name

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

Traditional Name

CAS Registry Number

78969-47-8

SMILES

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

InChI Identifier

InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22?,23-,25-/m0/s1

InChI Key

RPSBVJXBTXEJJG-RAMSCCQBSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acylneuraminic acids

Alternative Parents

Substituents

N-acylneuraminic acid
Acylaminosugar
Neuraminic acid
N-acyl-alpha-hexosamine
C-glucuronide
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Pyran
Oxane
Acetamide
Secondary carboxylic acid amide
Carboxamide group
Hemiacetal
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0006584)

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	72.5 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-7.4	ChemAxon
logS	-0.97	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	343.95 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	139.71 m³·mol⁻¹	ChemAxon
Polarizability	62.83 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]+	229.595	30932474
DeepCCS	[M-H]-	227.871	30932474
DeepCCS	[M-2H]-	261.948	30932474
DeepCCS	[M+Na]+	235.872	30932474
AllCCS	[M+H]+	241.8	32859911
AllCCS	[M+H-H2O]+	241.2	32859911
AllCCS	[M+NH4]+	242.3	32859911
AllCCS	[M+Na]+	242.4	32859911
AllCCS	[M-H]-	241.9	32859911
AllCCS	[M+Na-2H]-	243.8	32859911
AllCCS	[M+HCOO]-	246.0	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.	2.04 minutes	32390414
Predicted by Siyang on May 30, 2022	12.3764 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.07 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	515.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	961.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	235.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	37.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	200.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	86.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	375.0 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	335.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	988.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	727.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	118.3 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	1180.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	402.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	582.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	548.6 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	653.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Sialyl-N-acetyllactosamine	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	4813.8	Standard polar	33892256
6-Sialyl-N-acetyllactosamine	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	4501.0	Standard non polar	33892256
6-Sialyl-N-acetyllactosamine	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	5435.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nmi-5235119000-5a6aa8ff9e0838274a4b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sialyl-N-acetyllactosamine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	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 - 6-Sialyl-N-acetyllactosamine 10V, Positive-QTOF	splash10-0avi-0051009000-92d7600cf12a3e43b8da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sialyl-N-acetyllactosamine 20V, Positive-QTOF	splash10-0g4i-2294002000-8d29637be46c1d8fd36f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sialyl-N-acetyllactosamine 40V, Positive-QTOF	splash10-022c-4391001000-847f9d4addc27d2b4d8d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sialyl-N-acetyllactosamine 10V, Negative-QTOF	splash10-00dl-4942473000-7edd91cc87dbeead8022	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sialyl-N-acetyllactosamine 20V, Negative-QTOF	splash10-05g0-9881203000-a60297bc793daed18eb2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sialyl-N-acetyllactosamine 40V, Negative-QTOF	splash10-0ab9-9641000000-bc983c803272c7ccce3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sialyl-N-acetyllactosamine 10V, Positive-QTOF	splash10-004i-0000009000-6626f23b078e7b6b89e8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sialyl-N-acetyllactosamine 20V, Positive-QTOF	splash10-00lr-0267029000-d0aa4fdac515d5c38553	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sialyl-N-acetyllactosamine 40V, Positive-QTOF	splash10-0f8c-4987000000-3cdf54155f61766e6711	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sialyl-N-acetyllactosamine 10V, Negative-QTOF	splash10-00di-0020039000-18d48851f2beb9db3adf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sialyl-N-acetyllactosamine 20V, Negative-QTOF	splash10-001i-3090022000-8c7f3399bee970f68a60	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sialyl-N-acetyllactosamine 40V, Negative-QTOF	splash10-052o-9520001000-9d39a2f319fe4cae1e7c	2021-09-24	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

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB023986

KNApSAcK ID

Not Available

Chemspider ID

17216384

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16212424

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

aulsen, Hans; Tietz, Holger. Building blocks of oligosaccharides. Part 43. Synthesis of trisaccharide units from N-acetylneuraminic acid and N-acetyllactosamine. Angewandte Chemie (1982), 94(12), 934-5.

Material Safety Data Sheet (MSDS)

Not Available

General References

Dall'Olio F: The sialyl-alpha2,6-lactosaminyl-structure: biosynthesis and functional role. Glycoconj J. 2000 Oct;17(10):669-76. [PubMed:11425186 ]

Showing metabocard for 6-Sialyl-N-acetyllactosamine (HMDB0006584)

MOL for HMDB0006584 (6-Sialyl-N-acetyllactosamine)

3D MOL for HMDB0006584 (6-Sialyl-N-acetyllactosamine)

3D SDF for HMDB0006584 (6-Sialyl-N-acetyllactosamine)

3D-SDF for HMDB0006584 (6-Sialyl-N-acetyllactosamine)

PDB for HMDB0006584 (6-Sialyl-N-acetyllactosamine)

3D PDB for HMDB0006584 (6-Sialyl-N-acetyllactosamine)

SMILES for HMDB0006584 (6-Sialyl-N-acetyllactosamine)

INCHI for HMDB0006584 (6-Sialyl-N-acetyllactosamine)

Structure for HMDB0006584 (6-Sialyl-N-acetyllactosamine)

3D Structure for HMDB0006584 (6-Sialyl-N-acetyllactosamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra