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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:18:07 UTC

HMDB ID

HMDB0001081

Secondary Accession Numbers

HMDB0002049
HMDB0006609
HMDB01081
HMDB02049
HMDB06609

Metabolite Identification

Common Name

(N-acetylneuraminosyl(a2-6)lactosamine)

Description

(N-acetylneuraminosyl(alpha2-6)lactosamine) is 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,6-linked to N-acetylgalactosamine (GalNAc). The biosynthesis of the linkage is mediated by a member of the sialyltransferase family, the beta-galactoside alpha,6-sialyltransferase (EC 2.4.99.1, ST6Gal.I). Although expressed by a single gene, this enzyme shows a complex pattern of regulation which allows its tissue- and stage-specific modulation. (PMID 11425186 )

6'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens in vitro and in vivo. (PMID:10683228 )

Structure

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

 
  Mrv0541 02231218552D          
 
 47 49  0  0  0  0            999 V2000
   12.8113   -4.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6891   -4.8991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3965   -4.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6891   -5.7196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1040   -4.8991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3965   -6.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9817   -6.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1040   -5.7196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3965   -6.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7832   -6.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9534   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9822   -6.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897   -6.6252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3688   -6.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897   -7.4458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1045   -6.6252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3688   -7.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9822   -7.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1045   -7.4458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3970   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8119   -7.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2177   -4.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465   -6.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -6.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8034   -5.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -7.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -6.2290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8034   -7.4741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0676   -7.0496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8034   -8.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -5.7763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3319   -4.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5679   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -3.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -6.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -6.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -4.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -7.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -8.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -8.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -8.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   -5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841   -5.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -4.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7710   -7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0358   -7.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4941   -7.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0  0  0  0
  2 11  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  1  1  1  0  0  0
  6  9  1  1  0  0  0
  8 10  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  0  0  0  0
 16  7  1  1  0  0  0
 17 20  1  1  0  0  0
 19 21  1  6  0  0  0
 17 19  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  6  0  0  0
 28 29  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  1  1  0  0  0
 31 36  1  6  0  0  0
 32 37  1  1  0  0  0
 29 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 24 42  1  1  0  0  0
 24 23  1  6  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END

HMDB0001081
     RDKit          3D
(N-acetylneuraminosyl(a2-6)lactosamine)
 88 90  0  0  0  0  0  0  0  0999 V2000
    6.1608   -1.2045    3.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -0.3564    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058    0.2643    3.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -0.1897    1.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    0.6453    1.0735 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2871   -0.2779    0.9868 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3134    0.2106    1.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.4866   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673    0.4355   -1.4439 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9781    0.7611   -2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -0.0389   -2.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -1.1666   -2.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5867   -0.7374   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -1.3347   -1.8860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6672   -0.8812   -0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -1.9113   -0.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6521   -1.7766    0.0699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2773   -2.7507    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6756   -2.5752    0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9465   -0.4649    0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657    0.0465    1.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4583    0.0223    2.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1389   -0.4328    1.9755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1307    0.6077    1.9066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274    1.1152    3.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    2.1994    2.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322    0.6896    4.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -1.6685    1.3482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7509   -2.8197    2.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110   -0.8067   -3.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5735   -1.2591   -3.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -1.2662   -4.2633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0091   -0.1824   -5.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -1.9254   -3.7068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1585   -1.9665   -4.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -0.0351   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    0.1533   -3.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907   -0.6406   -1.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    1.6248   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    1.4916   -0.1295 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9807    2.9665    0.2944 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0056    3.6707   -0.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290    3.1562    0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6007    2.6284    2.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254    4.6795    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    4.9843    1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -1.8327    4.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9741   -0.5285    3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235   -1.8731    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -0.7055    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    1.3306    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -1.2971    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108   -0.4264    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -1.5645   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.4268   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -0.4171   -3.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.6329   -3.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -1.9349   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927   -2.4217   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -2.9010   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -2.0057   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -3.7746    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -2.5684    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1484   -3.4447    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    1.1608    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2114    0.5705    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -0.6673    3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    0.9570    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755    2.2983    3.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3533    0.3018   -3.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -1.4398   -4.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -2.0258   -4.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.2066   -5.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -2.9875   -3.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -2.8266   -4.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -1.1042   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    1.2188   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    3.3941    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    3.2654   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    2.8503    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5528    2.6588    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    5.0044    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    5.2223    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    4.4568    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  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
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 14 30  1  0
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 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  9 36  1  0
 36 37  2  0
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  9 39  1  0
 39 40  1  0
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 41 43  1  0
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 40  5  1  0
 34 12  1  0
 28 16  1  0
  1 47  1  0
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  4 50  1  0
  5 51  1  1
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  7 53  1  0
  8 54  1  0
  8 55  1  0
 11 56  1  0
 11 57  1  0
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 14 59  1  6
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 19 64  1  0
 21 65  1  6
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 23 67  1  1
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 30 74  1  1
 31 75  1  0
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 33 77  1  0
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 35 79  1  0
 38 80  1  0
 40 81  1  6
 41 82  1  1
 42 83  1  0
 43 84  1  6
 44 85  1  0
 45 86  1  0
 45 87  1  0
 46 88  1  0
M  END

 
  Mrv0541 02231218552D          
 
 47 49  0  0  0  0            999 V2000
   12.8113   -4.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6891   -4.8991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3965   -4.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6891   -5.7196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1040   -4.8991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3965   -6.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9817   -6.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1040   -5.7196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3965   -6.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7832   -6.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9534   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9822   -6.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897   -6.6252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3688   -6.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897   -7.4458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1045   -6.6252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3688   -7.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9822   -7.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1045   -7.4458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3970   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8119   -7.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2177   -4.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465   -6.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -6.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8034   -5.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -7.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -6.2290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8034   -7.4741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0676   -7.0496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8034   -8.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -5.7763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3319   -4.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5679   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -3.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5679   -6.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -4.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -7.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -8.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -8.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -8.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   -5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841   -5.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -4.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7710   -7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0358   -7.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4941   -7.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0  0  0  0
  2 11  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  1  1  1  0  0  0
  6  9  1  1  0  0  0
  8 10  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  0  0  0  0
 16  7  1  1  0  0  0
 17 20  1  1  0  0  0
 19 21  1  6  0  0  0
 17 19  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  6  0  0  0
 28 29  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  1  1  0  0  0
 31 36  1  6  0  0  0
 32 37  1  1  0  0  0
 29 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 24 42  1  1  0  0  0
 24 23  1  6  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001081

> <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@H](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-LURNZOHQSA-N

> <FORMULA>
C25H42N2O19

> <MOLECULAR_WEIGHT>
674.603

> <EXACT_MASS>
674.238177172

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
63.23061981105008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-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>
139.70929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-sialyllactosamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001081
     RDKit          3D
(N-acetylneuraminosyl(a2-6)lactosamine)
 88 90  0  0  0  0  0  0  0  0999 V2000
    6.1608   -1.2045    3.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -0.3564    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058    0.2643    3.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -0.1897    1.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    0.6453    1.0735 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2871   -0.2779    0.9868 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3134    0.2106    1.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.4866   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673    0.4355   -1.4439 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9781    0.7611   -2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -0.0389   -2.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -1.1666   -2.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5867   -0.7374   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -1.3347   -1.8860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6672   -0.8812   -0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -1.9113   -0.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6521   -1.7766    0.0699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2773   -2.7507    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6756   -2.5752    0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4657    0.0465    1.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4583    0.0223    2.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1389   -0.4328    1.9755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1307    0.6077    1.9066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274    1.1152    3.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    2.1994    2.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322    0.6896    4.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -1.6685    1.3482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7509   -2.8197    2.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110   -0.8067   -3.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5735   -1.2591   -3.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -1.2662   -4.2633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0091   -0.1824   -5.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -1.9254   -3.7068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1585   -1.9665   -4.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -0.0351   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    0.1533   -3.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907   -0.6406   -1.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    1.6248   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    1.4916   -0.1295 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9807    2.9665    0.2944 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0056    3.6707   -0.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290    3.1562    0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6007    2.6284    2.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254    4.6795    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    4.9843    1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3243    1.3306    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -1.2971    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108   -0.4264    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -1.5645   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.4268   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -0.4171   -3.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.6329   -3.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -1.9349   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927   -2.4217   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -2.9010   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -2.0057   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -3.7746    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -2.5684    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1484   -3.4447    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    1.1608    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2114    0.5705    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -0.6673    3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9755    2.2983    3.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5997   -2.5602    3.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6019   -1.4398   -4.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -2.0258   -4.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.2066   -5.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -2.9875   -3.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5522    1.2188   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    3.3941    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    3.2654   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8451    5.0044    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    5.2223    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    4.4568    0.8696 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
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  5  6  1  0
  6  7  1  0
  6  8  1  0
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  9 10  1  6
 10 11  1  0
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 20 21  1  0
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  9 36  1  0
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 40  5  1  0
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 28 16  1  0
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  4 50  1  0
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  7 53  1  0
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 14 59  1  6
 16 60  1  6
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 31 75  1  0
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 41 82  1  1
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 44 85  1  0
 45 86  1  0
 45 87  1  0
 46 88  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      23.914  -8.353   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      19.953  -9.145   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      21.273  -8.353   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      19.953 -10.677   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.594  -9.145   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.273 -11.416   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.633 -11.416   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.594 -10.677   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      21.273 -12.948   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      23.862 -11.521   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      18.580  -8.353   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.033 -11.627   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.354 -12.367   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.622 -11.627   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.354 -13.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.995 -12.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.622 -14.638   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.033 -14.638   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.995 -13.899   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.674 -16.170   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      18.316 -14.638   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      17.206  -9.145   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.660 -12.420   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.287 -11.627   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.966 -10.835   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.287 -13.159   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.593 -11.627   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.966 -13.952   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.593 -13.159   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.966 -15.483   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.220 -10.782   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.220  -9.198   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.793  -8.353   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.793  -6.715   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       6.220 -12.420   0.000  0.00  0.00           H+0
HETATM   36  O   UNK     0       4.793 -11.627   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.593  -8.353   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       6.220 -13.952   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       6.220 -15.589   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.793 -16.381   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.593 -16.381   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.079 -10.254   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.664 -10.254   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.287  -8.881   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      23.839 -13.099   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      22.467 -13.864   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      25.189 -13.904   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2   11    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    8    1                                                  
CONECT    6    8    4    9                                                  
CONECT    7    4   16                                                       
CONECT    8    6    5   10                                                  
CONECT    9    6                                                            
CONECT   10    8   45                                                       
CONECT   11    2   22                                                       
CONECT   12   13   23                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13   17   18                                                  
CONECT   16   14   19    7                                                  
CONECT   17   15   20   19                                                  
CONECT   18   15                                                            
CONECT   19   16   21   17                                                  
CONECT   20   17                                                            
CONECT   21   19                                                            
CONECT   22   11                                                            
CONECT   23   12   24                                                       
CONECT   24   25   26   42   23                                             
CONECT   25   24   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29   31   35                                             
CONECT   28   26   30   29                                                  
CONECT   29   27   28   38                                                  
CONECT   30   28                                                            
CONECT   31   27   32   36                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   27                                                            
CONECT   36   31                                                            
CONECT   37   32                                                            
CONECT   38   29   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   24   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   10   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

COMPND    HMDB0001081
HETATM    1  C1  UNL     1       6.161  -1.204   3.164  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.029  -0.356   2.770  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.406   0.264   3.668  1.00  0.00           O  
HETATM    4  N1  UNL     1       4.589  -0.190   1.436  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.478   0.645   1.074  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.287  -0.278   0.987  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.313   0.211   1.874  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.691  -0.487  -0.354  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.067   0.436  -1.444  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.978   0.761  -2.232  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.293  -0.039  -2.999  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.562  -1.167  -2.482  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.587  -0.737  -1.678  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.818  -1.335  -1.886  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.667  -0.881  -0.846  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.156  -1.911  -0.065  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.652  -1.777   0.070  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.277  -2.751   1.015  1.00  0.00           C  
HETATM   19  O6  UNL     1      -7.676  -2.575   0.903  1.00  0.00           O  
HETATM   20  O7  UNL     1      -5.947  -0.465   0.336  1.00  0.00           O  
HETATM   21  C13 UNL     1      -5.466   0.047   1.496  1.00  0.00           C  
HETATM   22  O8  UNL     1      -6.458   0.022   2.506  1.00  0.00           O  
HETATM   23  C14 UNL     1      -4.139  -0.433   1.976  1.00  0.00           C  
HETATM   24  N2  UNL     1      -3.131   0.608   1.907  1.00  0.00           N  
HETATM   25  C15 UNL     1      -2.527   1.115   3.066  1.00  0.00           C  
HETATM   26  C16 UNL     1      -1.492   2.199   2.900  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.832   0.690   4.197  1.00  0.00           O  
HETATM   28  C17 UNL     1      -3.602  -1.669   1.348  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.751  -2.820   2.130  1.00  0.00           O  
HETATM   30  C18 UNL     1      -3.311  -0.807  -3.221  1.00  0.00           C  
HETATM   31  O11 UNL     1      -4.573  -1.259  -3.545  1.00  0.00           O  
HETATM   32  C19 UNL     1      -2.344  -1.266  -4.263  1.00  0.00           C  
HETATM   33  O12 UNL     1      -2.009  -0.182  -5.072  1.00  0.00           O  
HETATM   34  C20 UNL     1      -1.117  -1.925  -3.707  1.00  0.00           C  
HETATM   35  O13 UNL     1      -0.158  -1.967  -4.719  1.00  0.00           O  
HETATM   36  C21 UNL     1       3.176  -0.035  -2.304  1.00  0.00           C  
HETATM   37  O14 UNL     1       3.033   0.153  -3.565  1.00  0.00           O  
HETATM   38  O15 UNL     1       4.291  -0.641  -1.806  1.00  0.00           O  
HETATM   39  O16 UNL     1       2.486   1.625  -0.816  1.00  0.00           O  
HETATM   40  C22 UNL     1       3.669   1.492  -0.129  1.00  0.00           C  
HETATM   41  C23 UNL     1       3.981   2.966   0.294  1.00  0.00           C  
HETATM   42  O17 UNL     1       4.006   3.671  -0.954  1.00  0.00           O  
HETATM   43  C24 UNL     1       5.329   3.156   0.860  1.00  0.00           C  
HETATM   44  O18 UNL     1       5.601   2.628   2.083  1.00  0.00           O  
HETATM   45  C25 UNL     1       5.525   4.680   1.008  1.00  0.00           C  
HETATM   46  O19 UNL     1       6.822   4.984   1.391  1.00  0.00           O  
HETATM   47  H1  UNL     1       5.808  -1.833   4.029  1.00  0.00           H  
HETATM   48  H2  UNL     1       6.974  -0.529   3.534  1.00  0.00           H  
HETATM   49  H3  UNL     1       6.523  -1.873   2.358  1.00  0.00           H  
HETATM   50  H4  UNL     1       5.110  -0.705   0.711  1.00  0.00           H  
HETATM   51  H5  UNL     1       3.324   1.331   1.966  1.00  0.00           H  
HETATM   52  H6  UNL     1       2.537  -1.297   1.422  1.00  0.00           H  
HETATM   53  H7  UNL     1       1.011  -0.426   2.538  1.00  0.00           H  
HETATM   54  H8  UNL     1       1.877  -1.564  -0.658  1.00  0.00           H  
HETATM   55  H9  UNL     1       0.573  -0.427  -0.231  1.00  0.00           H  
HETATM   56  H10 UNL     1       0.861  -0.417  -3.915  1.00  0.00           H  
HETATM   57  H11 UNL     1      -0.487   0.633  -3.549  1.00  0.00           H  
HETATM   58  H12 UNL     1       0.008  -1.935  -1.909  1.00  0.00           H  
HETATM   59  H13 UNL     1      -2.793  -2.422  -1.807  1.00  0.00           H  
HETATM   60  H14 UNL     1      -3.818  -2.901  -0.365  1.00  0.00           H  
HETATM   61  H15 UNL     1      -6.077  -2.006  -0.942  1.00  0.00           H  
HETATM   62  H16 UNL     1      -6.045  -3.775   0.733  1.00  0.00           H  
HETATM   63  H17 UNL     1      -6.057  -2.568   2.084  1.00  0.00           H  
HETATM   64  H18 UNL     1      -8.148  -3.445   1.009  1.00  0.00           H  
HETATM   65  H19 UNL     1      -5.349   1.161   1.313  1.00  0.00           H  
HETATM   66  H20 UNL     1      -7.211   0.570   2.114  1.00  0.00           H  
HETATM   67  H21 UNL     1      -4.276  -0.667   3.074  1.00  0.00           H  
HETATM   68  H22 UNL     1      -2.880   0.957   0.944  1.00  0.00           H  
HETATM   69  H23 UNL     1      -0.976   2.298   3.853  1.00  0.00           H  
HETATM   70  H24 UNL     1      -0.842   1.900   2.057  1.00  0.00           H  
HETATM   71  H25 UNL     1      -2.071   3.102   2.603  1.00  0.00           H  
HETATM   72  H26 UNL     1      -2.496  -1.580   1.190  1.00  0.00           H  
HETATM   73  H27 UNL     1      -3.600  -2.560   3.072  1.00  0.00           H  
HETATM   74  H28 UNL     1      -3.353   0.302  -3.137  1.00  0.00           H  
HETATM   75  H29 UNL     1      -4.602  -1.440  -4.523  1.00  0.00           H  
HETATM   76  H30 UNL     1      -2.821  -2.026  -4.952  1.00  0.00           H  
HETATM   77  H31 UNL     1      -2.476  -0.207  -5.943  1.00  0.00           H  
HETATM   78  H32 UNL     1      -1.319  -2.988  -3.440  1.00  0.00           H  
HETATM   79  H33 UNL     1       0.345  -2.827  -4.739  1.00  0.00           H  
HETATM   80  H34 UNL     1       4.994  -1.104  -2.352  1.00  0.00           H  
HETATM   81  H35 UNL     1       4.552   1.219  -0.696  1.00  0.00           H  
HETATM   82  H36 UNL     1       3.199   3.394   0.894  1.00  0.00           H  
HETATM   83  H37 UNL     1       4.813   3.265  -1.407  1.00  0.00           H  
HETATM   84  H38 UNL     1       6.157   2.850   0.176  1.00  0.00           H  
HETATM   85  H39 UNL     1       6.553   2.659   2.265  1.00  0.00           H  
HETATM   86  H40 UNL     1       4.845   5.004   1.824  1.00  0.00           H  
HETATM   87  H41 UNL     1       5.201   5.222   0.103  1.00  0.00           H  
HETATM   88  H42 UNL     1       7.474   4.457   0.870  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3    4
CONECT    4    5   50
CONECT    5    6   40   51
CONECT    6    7    8   52
CONECT    7   53
CONECT    8    9   54   55
CONECT    9   10   36   39
CONECT   10   11
CONECT   11   12   56   57
CONECT   12   13   34   58
CONECT   13   14
CONECT   14   15   30   59
CONECT   15   16
CONECT   16   17   28   60
CONECT   17   18   20   61
CONECT   18   19   62   63
CONECT   19   64
CONECT   20   21
CONECT   21   22   23   65
CONECT   22   66
CONECT   23   24   28   67
CONECT   24   25   68
CONECT   25   26   27   27
CONECT   26   69   70   71
CONECT   28   29   72
CONECT   29   73
CONECT   30   31   32   74
CONECT   31   75
CONECT   32   33   34   76
CONECT   33   77
CONECT   34   35   78
CONECT   35   79
CONECT   36   37   37   38
CONECT   38   80
CONECT   39   40
CONECT   40   41   81
CONECT   41   42   43   82
CONECT   42   83
CONECT   43   44   45   84
CONECT   44   85
CONECT   45   46   86   87
CONECT   46   88
END

HMDB0001081
     RDKit          3D
(N-acetylneuraminosyl(a2-6)lactosamine)
 88 90  0  0  0  0  0  0  0  0999 V2000
    6.1608   -1.2045    3.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -0.3564    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058    0.2643    3.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -0.1897    1.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    0.6453    1.0735 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2871   -0.2779    0.9868 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3134    0.2106    1.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.4866   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673    0.4355   -1.4439 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9781    0.7611   -2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -0.0389   -2.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -1.1666   -2.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5867   -0.7374   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -1.3347   -1.8860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6672   -0.8812   -0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -1.9113   -0.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6521   -1.7766    0.0699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2773   -2.7507    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6756   -2.5752    0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9465   -0.4649    0.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657    0.0465    1.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4583    0.0223    2.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1389   -0.4328    1.9755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1307    0.6077    1.9066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274    1.1152    3.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    2.1994    2.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322    0.6896    4.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -1.6685    1.3482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7509   -2.8197    2.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110   -0.8067   -3.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5735   -1.2591   -3.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -1.2662   -4.2633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0091   -0.1824   -5.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -1.9254   -3.7068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1585   -1.9665   -4.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -0.0351   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    0.1533   -3.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907   -0.6406   -1.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    1.6248   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    1.4916   -0.1295 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9807    2.9665    0.2944 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0056    3.6707   -0.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290    3.1562    0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6007    2.6284    2.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254    4.6795    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    4.9843    1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -1.8327    4.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9741   -0.5285    3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235   -1.8731    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -0.7055    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    1.3306    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -1.2971    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108   -0.4264    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -1.5645   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.4268   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -0.4171   -3.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.6329   -3.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -1.9349   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927   -2.4217   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -2.9010   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -2.0057   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -3.7746    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -2.5684    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1484   -3.4447    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    1.1608    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2114    0.5705    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -0.6673    3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    0.9570    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755    2.2983    3.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    1.8997    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    3.1016    2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -1.5805    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -2.5602    3.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    0.3018   -3.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -1.4398   -4.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -2.0258   -4.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.2066   -5.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -2.9875   -3.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -2.8266   -4.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -1.1042   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    1.2188   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    3.3941    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    3.2654   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    2.8503    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5528    2.6588    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    5.0044    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    5.2223    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    4.4568    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  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
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 14 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  9 36  1  0
 36 37  2  0
 36 38  1  0
  9 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 40  5  1  0
 34 12  1  0
 28 16  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  1
  7 53  1  0
  8 54  1  0
  8 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  1
 14 59  1  6
 16 60  1  6
 17 61  1  6
 18 62  1  0
 18 63  1  0
 19 64  1  0
 21 65  1  6
 22 66  1  0
 23 67  1  1
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  6
 29 73  1  0
 30 74  1  1
 31 75  1  0
 32 76  1  6
 33 77  1  0
 34 78  1  1
 35 79  1  0
 38 80  1  0
 40 81  1  6
 41 82  1  1
 42 83  1  0
 43 84  1  6
 44 85  1  0
 45 86  1  0
 45 87  1  0
 46 88  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2R,4S,5R,6R)-5-Acetamido-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-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	ChEBI
(N-Acetylneuraminosyl(alpha2-6)lactosamine)	ChEBI
6'-Sialyllactosamine	ChEBI
6-Sialyllactosamine	ChEBI
alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine	ChEBI
alpha-N-Acetylneuraminyl-2,6-beta-delta-galactosyl-1,4-N-acetyl-beta-delta-glucosamine	ChEBI
alpha-NeuNAc-(2->6)-beta-D-gal-(1->4)-beta-D-glcnac	ChEBI
alpha-NeupNAc-(2->6)-beta-D-galp-(1->4)-beta-D-glcpnac	ChEBI
N-Acetylneuraminosyl(alpha2-6)lactosamine	ChEBI
Neu5aca2-6galb1-4glcnacb	ChEBI
Neuac-lact	ChEBI
NeuAcalpha2,6galbeta1,4glcnac	ChEBI
Neuacalpha2,6galnacbeta1,4glcnac	ChEBI
Neuacalpha2-6galbeta1-4glcnacbeta	ChEBI
O-(N-Acetyl-a-neuraminosyl)-(2->6)-O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-b-D-glucopyranose	ChEBI
O-(N-Acetyl-alpha-neuraminosyl)-(26)-O-beta-D-galactopyranosyl-(1->-4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose	ChEBI
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-delta-galactopyranosyl-(1->-4)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranose	ChEBI
WURCS=2.0/3,3,2/[a2122h-1b_1-5_2ncc/3=o][a2112h-1b_1-5][aad21122h-2a_2-6_5ncc/3=o]/1-2-3/a4-b1_b6-C2	ChEBI
(2R,4S,5R,6R)-5-Acetamido-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-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-carboxylate	Generator
(N-Acetylneuraminosyl(α2-6)lactosamine)	Generator
a-N-Acetylneuraminyl-2,6-b-D-galactosyl-1,4-N-acetyl-b-D-glucosamine	Generator
Α-N-acetylneuraminyl-2,6-β-D-galactosyl-1,4-N-acetyl-β-D-glucosamine	Generator
a-N-Acetylneuraminyl-2,6-b-delta-galactosyl-1,4-N-acetyl-b-delta-glucosamine	Generator
Α-N-acetylneuraminyl-2,6-β-δ-galactosyl-1,4-N-acetyl-β-δ-glucosamine	Generator
a-NeuNAc-(2->6)-b-D-gal-(1->4)-b-D-glcnac	Generator
Α-neunac-(2->6)-β-D-gal-(1->4)-β-D-glcnac	Generator
a-NeupNAc-(2->6)-b-D-galp-(1->4)-b-D-glcpnac	Generator
Α-neupnac-(2->6)-β-D-galp-(1->4)-β-D-glcpnac	Generator
N-Acetylneuraminosyl(a2-6)lactosamine	Generator
N-Acetylneuraminosyl(α2-6)lactosamine	Generator
O-(N-Acetyl-a-neuraminosyl)-(26)-O-b-D-galactopyranosyl-(1->-4)-2-(acetylamino)-2-deoxy-b-D-glucopyranose	Generator
O-(N-Acetyl-α-neuraminosyl)-(26)-O-β-D-galactopyranosyl-(1->-4)-2-(acetylamino)-2-deoxy-β-D-glucopyranose	Generator
O-(N-Acetyl-a-neuraminosyl)-(2->6)-O-b-delta-galactopyranosyl-(1->-4)-2-(acetylamino)-2-deoxy-b-delta-glucopyranose	Generator
O-(N-Acetyl-α-neuraminosyl)-(2->6)-O-β-δ-galactopyranosyl-(1->-4)-2-(acetylamino)-2-deoxy-β-δ-glucopyranose	Generator
Neu5acbeta2-6galbeta1-4glcnacbeta	ChEBI, HMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose	HMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-delta-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranose	HMDB
a-N-Acetylneuraminyl-(2->6)-b-D-galactosyl-(1->4)-N-acetyl-b-D-glucosamine	Generator, HMDB
Α-N-acetylneuraminyl-(2->6)-β-D-galactosyl-(1->4)-N-acetyl-β-D-glucosamine	Generator, HMDB

Chemical Formula

C₂₅H₄₂N₂O₁₉

Average Molecular Weight

674.603

Monoisotopic Molecular Weight

674.238177172

IUPAC Name

(2R,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-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

6-sialyllactosamine

CAS Registry Number

64364-50-7

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@H](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-LURNZOHQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Neuraminic acids

Alternative Parents

Substituents

Neuraminic acid
N-acyl-alpha-hexosamine
C-glucuronide
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Pyran
Oxane
Hemiacetal
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Primary alcohol
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

glucosamine oligosaccharide (CHEBI:17725 )
amino trisaccharide (CHEBI:17725 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Breast milk (PMID: 10940350)
Breast milk (HMDB: HMDB0001081)

Cellular substructure

Cytoplasm (HMDB: HMDB0001081)

Source

Endogenous

Endogenous (HMDB: HMDB0001081)

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)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	63.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	241.871	32859911
AllCCS	[M-H]-	241.88	32859911
DeepCCS	[M+H]+	234.063	30932474
DeepCCS	[M-H]-	232.339	30932474
DeepCCS	[M-2H]-	266.588	30932474
DeepCCS	[M+Na]+	240.381	30932474
AllCCS	[M+H]+	241.9	32859911
AllCCS	[M+H-H2O]+	241.3	32859911
AllCCS	[M+NH4]+	242.4	32859911
AllCCS	[M+Na]+	242.5	32859911
AllCCS	[M-H]-	241.9	32859911
AllCCS	[M+Na-2H]-	243.8	32859911
AllCCS	[M+HCOO]-	246.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(N-acetylneuraminosyl(a2-6)lactosamine)	[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@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	4863.4	Standard polar	33892256
(N-acetylneuraminosyl(a2-6)lactosamine)	[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@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	4493.8	Standard non polar	33892256
(N-acetylneuraminosyl(a2-6)lactosamine)	[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@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	5398.9	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 - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nmi-5235119000-5a6aa8ff9e0838274a4b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) 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 - (N-acetylneuraminosyl(a2-6)lactosamine) 10V, Positive-QTOF	splash10-0avi-0051009000-92d7600cf12a3e43b8da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) 20V, Positive-QTOF	splash10-0g4i-2294002000-8d29637be46c1d8fd36f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) 40V, Positive-QTOF	splash10-022c-4391001000-847f9d4addc27d2b4d8d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) 10V, Negative-QTOF	splash10-00dl-4942473000-7edd91cc87dbeead8022	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) 20V, Negative-QTOF	splash10-05g0-9881203000-a60297bc793daed18eb2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) 40V, Negative-QTOF	splash10-0ab9-9641000000-bc983c803272c7ccce3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) 10V, Negative-QTOF	splash10-00di-0020039000-18d48851f2beb9db3adf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) 20V, Negative-QTOF	splash10-001i-3090022000-8c7f3399bee970f68a60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) 40V, Negative-QTOF	splash10-052o-9520001000-9d39a2f319fe4cae1e7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) 10V, Positive-QTOF	splash10-004i-0000009000-6626f23b078e7b6b89e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) 20V, Positive-QTOF	splash10-00lr-0267029000-d0aa4fdac515d5c38553	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (N-acetylneuraminosyl(a2-6)lactosamine) 40V, Positive-QTOF	splash10-0f8c-4987000000-3cdf54155f61766e6711	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Breast Milk

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breast Milk	Detected and Quantified	250.2962012 uM	Adult (>18 years old)	Female	Normal	10940350	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022413

KNApSAcK ID

Not Available

Chemspider ID

111381

KEGG Compound ID

C04886

BioCyc ID

ALPHA-N-ACETYLNEURAMINYL-26-BETA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

17725

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Dall'Olio F The sialyl-alpha2,6-lactosaminyl-structure: biosynthesis and functional role. Glycoconjugate journal (2000), 17(10), 669-76.

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 ]
Huynh QK, Shailubhai K, Boddupalli H, Yu HH, Broschat KO, Jacob GS: Isolation and characterization from porcine serum of a soluble sulfotransferase responsible for 6-O-sulfation of the galactose residue in 2'-fucosyllactose: implications in the synthesis of the ligand for L-selectin. Glycoconj J. 1999 Jul;16(7):357-63. [PubMed:10619708 ]
Manzella SM, Dharmesh SM, Cohick CB, Soares MJ, Baenziger JU: Developmental regulation of a pregnancy-specific oligosaccharide structure, NeuAcalpha2,6GalNAcbeta1,4GlcNAc, on select members of the rat placental prolactin family. J Biol Chem. 1997 Feb 21;272(8):4775-82. [PubMed:9030532 ]
Britten CJ, McDowell W, Kelly VA, De Vries T, Van den Eijnden DH, Bird MI: Fucosylation of sialyllactosamine chains by the human leukocyte alpha 3 fucosyltransferase; FucT-VII. Biochem Soc Trans. 1997 Aug;25(3):425S. [PubMed:9388652 ]
Muthing J, Meisen I, Bulau P, Langer M, Witthohn K, Lentzen H, Neumann U, Peter-Katalinic J: Mistletoe lectin I is a sialic acid-specific lectin with strict preference to gangliosides and glycoproteins with terminal Neu5Ac alpha 2-6Gal beta 1-4GlcNAc residues. Biochemistry. 2004 Mar 23;43(11):2996-3007. [PubMed:15023051 ]
Toma V, Zuber C, Winter HC, Goldstein IJ, Roth J: Application of a lectin from the mushroom Polysporus squamosus for the histochemical detection of the NeuAcalpha2,6Galbeta1,4Glc/GlcNAc sequence of N-linked oligosaccharides: a comparison with the Sambucus nigra lectin. Histochem Cell Biol. 2001 Aug;116(2):183-93. [PubMed:11685546 ]
Shen Z, Warren CD, Newburg DS: High-performance capillary electrophoresis of sialylated oligosaccharides of human milk. Anal Biochem. 2000 Mar 1;279(1):37-45. [PubMed:10683228 ]

Enzymes

Enzyme Details

1. Beta-galactoside alpha-2,6-sialyltransferase 1

General function:: Not Available
Specific function:: Transfers sialic acid from the donor of substrate CMP-sialic acid to galactose containing acceptor substrates.
Gene Name:: ST6GAL1
Uniprot ID:: P15907
Molecular weight:: 46604.235

Reactions

Cytidine 5'-monophosphate-N-acetylneuraminic acid + beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine → Cytidine monophosphate + (N-acetylneuraminosyl(a2-6)lactosamine)	details

Enzyme Details

2. Beta-galactoside alpha-2,6-sialyltransferase 2

General function:: Not Available
Specific function:: Transfers sialic acid from the donor of substrate CMP-sialic acid to galactose containing acceptor substrates. Has alpha-2,6-sialyltransferase activity toward oligosaccharides that have the Gal-beta-1,4-GlcNAc sequence at the non-reducing end of their carbohydrate groups, but it has weak or no activities toward glycoproteins and glycolipids.
Gene Name:: ST6GAL2
Uniprot ID:: Q96JF0
Molecular weight:: 60157.39

Reactions

Cytidine 5'-monophosphate-N-acetylneuraminic acid + beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine → Cytidine monophosphate + (N-acetylneuraminosyl(a2-6)lactosamine)	details

Showing metabocard for (N-acetylneuraminosyl(a2-6)lactosamine) (HMDB0001081)

MOL for HMDB0001081 ((N-acetylneuraminosyl(a2-6)lactosamine))

3D MOL for HMDB0001081 ((N-acetylneuraminosyl(a2-6)lactosamine))

3D SDF for HMDB0001081 ((N-acetylneuraminosyl(a2-6)lactosamine))

3D-SDF for HMDB0001081 ((N-acetylneuraminosyl(a2-6)lactosamine))

PDB for HMDB0001081 ((N-acetylneuraminosyl(a2-6)lactosamine))

3D PDB for HMDB0001081 ((N-acetylneuraminosyl(a2-6)lactosamine))

SMILES for HMDB0001081 ((N-acetylneuraminosyl(a2-6)lactosamine))

INCHI for HMDB0001081 ((N-acetylneuraminosyl(a2-6)lactosamine))

Structure for HMDB0001081 ((N-acetylneuraminosyl(a2-6)lactosamine))

3D Structure for HMDB0001081 ((N-acetylneuraminosyl(a2-6)lactosamine))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions