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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-29 18:07:41 UTC

Update Date

2021-09-14 15:45:58 UTC

HMDB ID

HMDB0006668

Secondary Accession Numbers

HMDB06668

Metabolite Identification

Common Name

Description

O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-gluc a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc.

Structure

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


  Mrv0541 02231220472D          

 93 98  0  0  1  0            999 V2000
   15.7272   -5.9186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7272   -6.7433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4420   -7.1556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1568   -6.7433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1568   -5.9172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4420   -5.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8703   -5.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836   -5.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8703   -7.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0139   -5.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0139   -4.6815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2991   -4.2691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7272   -4.2691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5829   -4.6815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2991   -3.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8696   -4.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7272   -3.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4407   -4.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0125   -3.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0139   -7.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4420   -7.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7286   -8.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0153   -7.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3005   -8.3927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3005   -9.2175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0153   -9.6312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7300   -9.2175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4434   -9.6298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0153  -10.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5871   -9.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5871   -7.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8724   -8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5871  -10.4559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8738  -10.8670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8738  -11.6930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5884  -12.1054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3032  -11.6930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3032  -10.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0167  -12.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314  -11.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5884  -12.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1603  -10.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1603  -12.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4469  -11.6930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4469  -10.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7308  -10.4559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0160  -10.8697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0160  -11.6957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7308  -12.1082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7308   -9.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160   -9.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7308  -12.9315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026  -12.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026  -10.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5878  -10.8711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8745  -10.4587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1597  -10.8711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1597  -11.6971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8745  -12.1095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5892  -11.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8745   -9.6353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463  -10.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463  -12.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8745  -12.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611  -13.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -9.6353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7268   -8.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -8.2292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3838   -8.3735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1020   -9.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6326   -9.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837   -8.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4779   -7.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -7.7412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -9.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0092  -10.0669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7591   -8.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969  -10.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398  -10.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151  -10.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8683   -5.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8716   -9.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1582   -9.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1582   -8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026  -12.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160  -13.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160  -14.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985   -8.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -8.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -7.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -7.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918   -7.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
 13 18  1  0  0  0  0
 13 19  1  1  0  0  0
 18 20  1  0  0  0  0
  2 21  1  1  0  0  0
  3 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  6  0  0  0
 27 30  1  1  0  0  0
 26 31  1  6  0  0  0
 25 32  1  1  0  0  0
 32 33  1  0  0  0  0
 34 31  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 40 41  1  0  0  0  0
 37 42  1  6  0  0  0
 35 43  1  1  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 50 53  1  6  0  0  0
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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
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 59 64  1  6  0  0  0
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 71 72  1  0  0  0  0
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 67 73  1  6  0  0  0
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 76 78  1  1  0  0  0
 77 79  1  0  0  0  0
 77 80  1  6  0  0  0
 79 81  1  0  0  0  0
 16 82  2  0  0  0  0
 29 84  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 53 87  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
 73 89  2  0  0  0  0
 73 90  1  0  0  0  0
 75 92  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
M  END

HMDB0006668
     RDKit          3D
O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(...
178183  0  0  0  0  0  0  0  0999 V2000
    8.8908   -0.8744   -6.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1655   -1.2001   -4.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210   -2.3757   -4.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4427   -0.1923   -4.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -0.4674   -2.8555 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2554    0.3088   -1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448    0.4569   -1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705   -0.0426   -0.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2716   -1.1591   -0.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4132   -0.5396   -1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6384   -1.7693    0.4024 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0496   -2.2956    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3518   -2.9833    1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3732   -0.8908    1.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7836    0.3960    1.2028 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1689    0.5157    1.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7145    1.3948    2.0180 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5207    2.4209    1.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7090    3.1159    0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6060    1.7384    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9841    0.8736   -0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5340    0.6270    3.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7303   -0.2813    3.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1797    1.5723    4.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1916    2.2616    4.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9576    0.7628    5.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6643    0.7900    6.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0837    1.0491    0.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1739    2.0231    0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    1.5579   -1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    1.4237   -1.0947 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2244    1.5288    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    0.5622    1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091    0.1695   -1.5715 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3288    0.2973   -1.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -0.8331   -1.1127 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0765   -1.4319   -2.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -2.6859   -1.8978 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7626   -3.1486   -3.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -4.3981   -2.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -2.7618   -0.5659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0950   -3.6539   -0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -1.4578    0.0725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4961   -0.8343   -0.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -0.7591    0.4197 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231220472D          

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M  END
> <DATABASE_ID>
HMDB0006668

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)OC1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H85N3O39/c1-13(63)52-25-16(66)4-51(50(80)81,92-41(25)29(71)18(68)6-56)93-44-32(74)22(10-60)84-49(37(44)79)89-40-24(12-62)86-46(27(34(40)76)54-15(3)65)91-43-31(73)21(9-59)83-48(36(43)78)88-39-23(11-61)85-45(26(33(39)75)53-14(2)64)90-42-30(72)20(8-58)82-47(35(42)77)87-38(19(69)7-57)28(70)17(67)5-55/h5,16-49,56-62,66-79H,4,6-12H2,1-3H3,(H,52,63)(H,53,64)(H,54,65)(H,80,81)/t16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45?,46-,47-,48-,49-,51-/m0/s1

> <INCHI_KEY>
WUGAMWNNHSAGPE-ZDXMHWJZSA-N

> <FORMULA>
C51H85N3O39

> <MOLECULAR_WEIGHT>
1364.2173

> <EXACT_MASS>
1363.476019993

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
130.94849123262665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-15.400843125333331

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.30976455057638

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8378647815923133

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8894382594559263

> <JCHEM_POLAR_SURFACE_AREA>
677.2600000000004

> <JCHEM_REFRACTIVITY>
281.8860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.65e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006668
     RDKit          3D
O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(...
178183  0  0  0  0  0  0  0  0999 V2000
    8.8908   -0.8744   -6.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1655   -1.2001   -4.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210   -2.3757   -4.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4427   -0.1923   -4.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -0.4674   -2.8555 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2554    0.3088   -1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448    0.4569   -1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705   -0.0426   -0.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2716   -1.1591   -0.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4132   -0.5396   -1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6384   -1.7693    0.4024 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0496   -2.2956    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3518   -2.9833    1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3732   -0.8908    1.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7836    0.3960    1.2028 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1689    0.5157    1.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7145    1.3948    2.0180 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5207    2.4209    1.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7090    3.1159    0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6060    1.7384    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9841    0.8736   -0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5340    0.6270    3.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7303   -0.2813    3.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1797    1.5723    4.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1916    2.2616    4.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9576    0.7628    5.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6643    0.7900    6.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0837    1.0491    0.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1739    2.0231    0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    1.5579   -1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    1.4237   -1.0947 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2244    1.5288    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    0.5622    1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091    0.1695   -1.5715 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3288    0.2973   -1.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -0.8331   -1.1127 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0765   -1.4319   -2.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -2.6859   -1.8978 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7626   -3.1486   -3.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
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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  C   UNK     0      29.358 -11.048   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.358 -12.587   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.692 -13.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.026 -12.587   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.026 -11.045   0.000  0.00  0.00           C+0
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HETATM    9  O   UNK     0      33.358 -13.355   0.000  0.00  0.00           O+0
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HETATM   12  C   UNK     0      26.692  -7.969   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.358  -7.969   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.355  -8.739   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      26.692  -6.429   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      25.355 -10.281   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      24.023  -7.969   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      29.358  -6.429   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      30.689  -8.739   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      28.023  -5.657   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      28.026 -13.357   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      30.692 -14.894   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      29.360 -15.664   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      28.029 -14.894   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      26.694 -15.666   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.694 -17.206   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.029 -17.978   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.363 -17.206   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      30.694 -17.976   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      28.029 -19.515   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      25.363 -17.976   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.363 -14.897   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      24.028 -15.666   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      25.363 -19.518   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.031 -20.285   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.031 -21.827   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.365 -22.597   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.699 -21.827   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      26.699 -20.285   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      28.031 -22.597   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      29.365 -21.824   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      25.365 -24.136   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      22.699 -19.518   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      22.699 -22.597   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      21.368 -21.827   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      21.368 -20.290   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      20.031 -19.518   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.697 -20.290   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.697 -21.832   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.031 -22.602   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.031 -17.981   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.697 -17.211   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      20.031 -24.139   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0      17.365 -22.599   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      17.365 -19.520   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      16.031 -20.293   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.699 -19.523   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.365 -20.293   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.365 -21.835   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.699 -22.604   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      16.033 -21.835   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      14.699 -17.986   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      12.033 -19.525   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.033 -22.604   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      14.699 -24.144   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      13.367 -24.911   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      12.033 -17.986   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.557 -16.539   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      11.566 -15.361   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      10.050 -15.631   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       9.524 -17.075   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      10.514 -18.255   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      13.596 -16.495   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      12.092 -13.914   0.000  0.00  0.00           O+0
HETATM   75  N   UNK     0       9.059 -14.450   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0       8.007 -17.345   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       7.484 -18.792   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       7.017 -16.167   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       5.968 -19.061   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       8.474 -19.969   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       5.441 -20.508   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      24.021 -11.050   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      33.360 -17.976   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      32.029 -17.206   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      32.029 -15.666   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      17.365 -24.139   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      18.697 -24.909   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      18.697 -26.448   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      14.931 -16.755   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      13.547 -15.482   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0       6.852 -14.766   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       7.790 -14.257   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       7.638 -13.079   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3   21                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   14   15                                                  
CONECT   13   11   18   19                                                  
CONECT   14   12   16   17                                                  
CONECT   15   12                                                            
CONECT   16   14   82                                                       
CONECT   17   14                                                            
CONECT   18   13   20                                                       
CONECT   19   13                                                            
CONECT   20   18                                                            
CONECT   21    2                                                            
CONECT   22    3   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28   84                                                       
CONECT   30   27                                                            
CONECT   31   26   34                                                       
CONECT   32   25   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   39                                                  
CONECT   35   34   36   43                                                  
CONECT   36   35   37   44                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   35                                                            
CONECT   44   36   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   45   53                                                  
CONECT   51   47   52                                                       
CONECT   52   51                                                            
CONECT   53   50   87                                                       
CONECT   54   49                                                            
CONECT   55   48   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   56                                                       
CONECT   62   57                                                            
CONECT   63   58   67                                                       
CONECT   64   59                                                            
CONECT   65   60   66                                                       
CONECT   66   65                                                            
CONECT   67   63   68   72   73                                             
CONECT   68   67   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71   75                                                  
CONECT   71   70   72   76                                                  
CONECT   72   71   67                                                       
CONECT   73   67   89   90                                                  
CONECT   74   69                                                            
CONECT   75   70   92                                                       
CONECT   76   71   77   78                                                  
CONECT   77   76   79   80                                                  
CONECT   78   76                                                            
CONECT   79   77   81                                                       
CONECT   80   77                                                            
CONECT   81   79                                                            
CONECT   82   16                                                            
CONECT   83   84                                                            
CONECT   84   29   83   85                                                  
CONECT   85   84                                                            
CONECT   86   87                                                            
CONECT   87   53   86   88                                                  
CONECT   88   87                                                            
CONECT   89   73                                                            
CONECT   90   73                                                            
CONECT   91   92                                                            
CONECT   92   75   91   93                                                  
CONECT   93   92                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  196    0
END

COMPND    HMDB0006668
HETATM    1  C1  UNL     1       8.891  -0.874  -6.015  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.165  -1.200  -4.742  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.221  -2.376  -4.300  1.00  0.00           O  
HETATM    4  N1  UNL     1       7.443  -0.192  -4.071  1.00  0.00           N  
HETATM    5  C3  UNL     1       6.742  -0.467  -2.856  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.255   0.309  -1.687  1.00  0.00           C  
HETATM    7  O2  UNL     1       8.645   0.457  -1.772  1.00  0.00           O  
HETATM    8  C5  UNL     1       9.270  -0.043  -0.662  1.00  0.00           C  
HETATM    9  C6  UNL     1      10.272  -1.159  -0.960  1.00  0.00           C  
HETATM   10  O3  UNL     1      11.413  -0.540  -1.467  1.00  0.00           O  
HETATM   11  C7  UNL     1      10.638  -1.769   0.402  1.00  0.00           C  
HETATM   12  C8  UNL     1      12.050  -2.296   0.382  1.00  0.00           C  
HETATM   13  O4  UNL     1      12.352  -2.983   1.556  1.00  0.00           O  
HETATM   14  O5  UNL     1      10.373  -0.891   1.429  1.00  0.00           O  
HETATM   15  C9  UNL     1      10.784   0.396   1.203  1.00  0.00           C  
HETATM   16  O6  UNL     1      12.169   0.516   1.102  1.00  0.00           O  
HETATM   17  C10 UNL     1      12.715   1.395   2.018  1.00  0.00           C  
HETATM   18  C11 UNL     1      13.521   2.421   1.302  1.00  0.00           C  
HETATM   19  O7  UNL     1      12.709   3.116   0.410  1.00  0.00           O  
HETATM   20  C12 UNL     1      14.606   1.738   0.473  1.00  0.00           C  
HETATM   21  O8  UNL     1      13.984   0.874  -0.426  1.00  0.00           O  
HETATM   22  C13 UNL     1      13.534   0.627   3.047  1.00  0.00           C  
HETATM   23  O9  UNL     1      12.730  -0.281   3.735  1.00  0.00           O  
HETATM   24  C14 UNL     1      14.180   1.572   4.036  1.00  0.00           C  
HETATM   25  O10 UNL     1      13.192   2.262   4.728  1.00  0.00           O  
HETATM   26  C15 UNL     1      14.958   0.763   5.004  1.00  0.00           C  
HETATM   27  O11 UNL     1      14.664   0.790   6.179  1.00  0.00           O  
HETATM   28  C16 UNL     1      10.084   1.049   0.005  1.00  0.00           C  
HETATM   29  O12 UNL     1       9.174   2.023   0.408  1.00  0.00           O  
HETATM   30  O13 UNL     1       6.656   1.558  -1.514  1.00  0.00           O  
HETATM   31  C17 UNL     1       5.325   1.424  -1.095  1.00  0.00           C  
HETATM   32  C18 UNL     1       5.224   1.529   0.403  1.00  0.00           C  
HETATM   33  O14 UNL     1       5.929   0.562   1.092  1.00  0.00           O  
HETATM   34  C19 UNL     1       4.709   0.170  -1.572  1.00  0.00           C  
HETATM   35  O15 UNL     1       3.329   0.297  -1.656  1.00  0.00           O  
HETATM   36  C20 UNL     1       2.737  -0.833  -1.113  1.00  0.00           C  
HETATM   37  O16 UNL     1       2.076  -1.432  -2.213  1.00  0.00           O  
HETATM   38  C21 UNL     1       1.621  -2.686  -1.898  1.00  0.00           C  
HETATM   39  C22 UNL     1       0.763  -3.149  -3.056  1.00  0.00           C  
HETATM   40  O17 UNL     1       0.224  -4.398  -2.879  1.00  0.00           O  
HETATM   41  C23 UNL     1       0.978  -2.762  -0.566  1.00  0.00           C  
HETATM   42  O18 UNL     1      -0.095  -3.654  -0.597  1.00  0.00           O  
HETATM   43  C24 UNL     1       0.622  -1.458   0.072  1.00  0.00           C  
HETATM   44  O19 UNL     1      -0.496  -0.834  -0.468  1.00  0.00           O  
HETATM   45  C25 UNL     1      -1.552  -0.759   0.420  1.00  0.00           C  
HETATM   46  O20 UNL     1      -2.583  -1.520  -0.072  1.00  0.00           O  
HETATM   47  C26 UNL     1      -3.290  -0.994  -1.108  1.00  0.00           C  
HETATM   48  C27 UNL     1      -2.492  -0.891  -2.365  1.00  0.00           C  
HETATM   49  O21 UNL     1      -3.295  -0.354  -3.409  1.00  0.00           O  
HETATM   50  C28 UNL     1      -3.858   0.344  -0.715  1.00  0.00           C  
HETATM   51  O22 UNL     1      -4.814   0.111   0.245  1.00  0.00           O  
HETATM   52  C29 UNL     1      -6.030   0.713  -0.135  1.00  0.00           C  
HETATM   53  O23 UNL     1      -6.386   1.497   0.947  1.00  0.00           O  
HETATM   54  C30 UNL     1      -7.433   2.289   0.579  1.00  0.00           C  
HETATM   55  C31 UNL     1      -8.218   2.632   1.819  1.00  0.00           C  
HETATM   56  O24 UNL     1      -8.688   1.489   2.460  1.00  0.00           O  
HETATM   57  C32 UNL     1      -8.269   1.792  -0.553  1.00  0.00           C  
HETATM   58  O25 UNL     1      -9.469   2.500  -0.488  1.00  0.00           O  
HETATM   59  C33 UNL     1      -8.449   0.289  -0.537  1.00  0.00           C  
HETATM   60  O26 UNL     1      -9.351  -0.066   0.411  1.00  0.00           O  
HETATM   61  C34 UNL     1     -10.484  -0.758   0.041  1.00  0.00           C  
HETATM   62  C35 UNL     1     -10.142  -2.185  -0.324  1.00  0.00           C  
HETATM   63  O27 UNL     1     -11.015  -2.975  -0.810  1.00  0.00           O  
HETATM   64  O28 UNL     1      -8.895  -2.731  -0.160  1.00  0.00           O  
HETATM   65  C36 UNL     1     -11.288  -0.204  -1.061  1.00  0.00           C  
HETATM   66  C37 UNL     1     -12.696  -0.736  -1.124  1.00  0.00           C  
HETATM   67  O29 UNL     1     -13.399   0.142  -1.989  1.00  0.00           O  
HETATM   68  C38 UNL     1     -13.344  -0.605   0.227  1.00  0.00           C  
HETATM   69  N2  UNL     1     -13.986  -1.932   0.458  1.00  0.00           N  
HETATM   70  C39 UNL     1     -15.400  -2.038   0.541  1.00  0.00           C  
HETATM   71  C40 UNL     1     -16.107  -3.301   0.763  1.00  0.00           C  
HETATM   72  O30 UNL     1     -16.072  -0.971   0.413  1.00  0.00           O  
HETATM   73  C41 UNL     1     -12.402  -0.282   1.315  1.00  0.00           C  
HETATM   74  C42 UNL     1     -12.248   1.156   1.734  1.00  0.00           C  
HETATM   75  O31 UNL     1     -11.660   1.016   3.060  1.00  0.00           O  
HETATM   76  C43 UNL     1     -13.506   1.897   1.985  1.00  0.00           C  
HETATM   77  O32 UNL     1     -14.492   1.243   2.677  1.00  0.00           O  
HETATM   78  C44 UNL     1     -14.051   2.747   0.890  1.00  0.00           C  
HETATM   79  O33 UNL     1     -14.921   3.736   1.400  1.00  0.00           O  
HETATM   80  O34 UNL     1     -11.196  -0.942   1.257  1.00  0.00           O  
HETATM   81  C45 UNL     1      -7.114  -0.340  -0.317  1.00  0.00           C  
HETATM   82  O35 UNL     1      -6.746  -1.152  -1.425  1.00  0.00           O  
HETATM   83  C46 UNL     1      -2.778   1.288  -0.204  1.00  0.00           C  
HETATM   84  O36 UNL     1      -2.019   1.781  -1.254  1.00  0.00           O  
HETATM   85  C47 UNL     1      -1.948   0.619   0.850  1.00  0.00           C  
HETATM   86  N3  UNL     1      -2.710   0.584   2.095  1.00  0.00           N  
HETATM   87  C48 UNL     1      -2.354   1.319   3.259  1.00  0.00           C  
HETATM   88  C49 UNL     1      -3.157   1.259   4.509  1.00  0.00           C  
HETATM   89  O37 UNL     1      -1.333   2.049   3.250  1.00  0.00           O  
HETATM   90  C50 UNL     1       1.784  -0.508  -0.019  1.00  0.00           C  
HETATM   91  O38 UNL     1       2.530  -0.503   1.178  1.00  0.00           O  
HETATM   92  C51 UNL     1       5.251  -0.190  -2.986  1.00  0.00           C  
HETATM   93  O39 UNL     1       4.654  -1.358  -3.441  1.00  0.00           O  
HETATM   94  H1  UNL     1       8.451   0.045  -6.421  1.00  0.00           H  
HETATM   95  H2  UNL     1       8.744  -1.719  -6.733  1.00  0.00           H  
HETATM   96  H3  UNL     1       9.953  -0.731  -5.753  1.00  0.00           H  
HETATM   97  H4  UNL     1       7.425   0.765  -4.469  1.00  0.00           H  
HETATM   98  H5  UNL     1       6.864  -1.555  -2.574  1.00  0.00           H  
HETATM   99  H6  UNL     1       7.047  -0.243  -0.755  1.00  0.00           H  
HETATM  100  H7  UNL     1       8.511  -0.418   0.057  1.00  0.00           H  
HETATM  101  H8  UNL     1       9.862  -1.895  -1.657  1.00  0.00           H  
HETATM  102  H9  UNL     1      12.058  -1.186  -1.854  1.00  0.00           H  
HETATM  103  H10 UNL     1       9.964  -2.642   0.516  1.00  0.00           H  
HETATM  104  H11 UNL     1      12.827  -1.549   0.240  1.00  0.00           H  
HETATM  105  H12 UNL     1      12.184  -3.043  -0.443  1.00  0.00           H  
HETATM  106  H13 UNL     1      13.134  -3.571   1.364  1.00  0.00           H  
HETATM  107  H14 UNL     1      10.495   1.031   2.064  1.00  0.00           H  
HETATM  108  H15 UNL     1      11.891   1.861   2.613  1.00  0.00           H  
HETATM  109  H16 UNL     1      13.963   3.193   1.967  1.00  0.00           H  
HETATM  110  H17 UNL     1      13.155   3.297  -0.461  1.00  0.00           H  
HETATM  111  H18 UNL     1      15.293   1.126   1.091  1.00  0.00           H  
HETATM  112  H19 UNL     1      15.173   2.459  -0.120  1.00  0.00           H  
HETATM  113  H20 UNL     1      14.647   0.468  -1.043  1.00  0.00           H  
HETATM  114  H21 UNL     1      14.335   0.062   2.533  1.00  0.00           H  
HETATM  115  H22 UNL     1      12.709  -0.044   4.699  1.00  0.00           H  
HETATM  116  H23 UNL     1      14.908   2.252   3.541  1.00  0.00           H  
HETATM  117  H24 UNL     1      13.281   3.243   4.670  1.00  0.00           H  
HETATM  118  H25 UNL     1      15.798   0.127   4.733  1.00  0.00           H  
HETATM  119  H26 UNL     1      10.825   1.474  -0.709  1.00  0.00           H  
HETATM  120  H27 UNL     1       9.270   2.789  -0.216  1.00  0.00           H  
HETATM  121  H28 UNL     1       4.783   2.338  -1.485  1.00  0.00           H  
HETATM  122  H29 UNL     1       4.173   1.616   0.716  1.00  0.00           H  
HETATM  123  H30 UNL     1       5.675   2.530   0.682  1.00  0.00           H  
HETATM  124  H31 UNL     1       5.308  -0.091   1.509  1.00  0.00           H  
HETATM  125  H32 UNL     1       5.037  -0.703  -0.969  1.00  0.00           H  
HETATM  126  H33 UNL     1       3.553  -1.506  -0.758  1.00  0.00           H  
HETATM  127  H34 UNL     1       2.537  -3.359  -1.910  1.00  0.00           H  
HETATM  128  H35 UNL     1       0.063  -2.360  -3.370  1.00  0.00           H  
HETATM  129  H36 UNL     1       1.488  -3.245  -3.921  1.00  0.00           H  
HETATM  130  H37 UNL     1       0.065  -4.770  -3.805  1.00  0.00           H  
HETATM  131  H38 UNL     1       1.714  -3.251   0.146  1.00  0.00           H  
HETATM  132  H39 UNL     1      -0.654  -3.463   0.199  1.00  0.00           H  
HETATM  133  H40 UNL     1       0.468  -1.693   1.159  1.00  0.00           H  
HETATM  134  H41 UNL     1      -1.265  -1.277   1.403  1.00  0.00           H  
HETATM  135  H42 UNL     1      -4.122  -1.723  -1.334  1.00  0.00           H  
HETATM  136  H43 UNL     1      -1.623  -0.215  -2.330  1.00  0.00           H  
HETATM  137  H44 UNL     1      -2.179  -1.883  -2.723  1.00  0.00           H  
HETATM  138  H45 UNL     1      -2.819  -0.495  -4.285  1.00  0.00           H  
HETATM  139  H46 UNL     1      -4.278   0.887  -1.607  1.00  0.00           H  
HETATM  140  H47 UNL     1      -5.853   1.239  -1.076  1.00  0.00           H  
HETATM  141  H48 UNL     1      -6.994   3.267   0.229  1.00  0.00           H  
HETATM  142  H49 UNL     1      -9.110   3.249   1.598  1.00  0.00           H  
HETATM  143  H50 UNL     1      -7.619   3.205   2.550  1.00  0.00           H  
HETATM  144  H51 UNL     1      -8.223   1.374   3.345  1.00  0.00           H  
HETATM  145  H52 UNL     1      -7.823   2.114  -1.547  1.00  0.00           H  
HETATM  146  H53 UNL     1      -9.389   3.418  -0.793  1.00  0.00           H  
HETATM  147  H54 UNL     1      -8.770  -0.039  -1.572  1.00  0.00           H  
HETATM  148  H55 UNL     1      -8.824  -3.642   0.317  1.00  0.00           H  
HETATM  149  H56 UNL     1     -10.835  -0.460  -2.078  1.00  0.00           H  
HETATM  150  H57 UNL     1     -11.399   0.903  -1.090  1.00  0.00           H  
HETATM  151  H58 UNL     1     -12.729  -1.764  -1.547  1.00  0.00           H  
HETATM  152  H59 UNL     1     -14.094  -0.314  -2.499  1.00  0.00           H  
HETATM  153  H60 UNL     1     -14.154   0.136   0.181  1.00  0.00           H  
HETATM  154  H61 UNL     1     -13.341  -2.727   0.549  1.00  0.00           H  
HETATM  155  H62 UNL     1     -16.442  -3.779  -0.182  1.00  0.00           H  
HETATM  156  H63 UNL     1     -17.044  -3.112   1.353  1.00  0.00           H  
HETATM  157  H64 UNL     1     -15.488  -3.960   1.388  1.00  0.00           H  
HETATM  158  H65 UNL     1     -12.894  -0.764   2.257  1.00  0.00           H  
HETATM  159  H66 UNL     1     -11.577   1.759   1.114  1.00  0.00           H  
HETATM  160  H67 UNL     1     -12.312   0.443   3.575  1.00  0.00           H  
HETATM  161  H68 UNL     1     -13.222   2.743   2.799  1.00  0.00           H  
HETATM  162  H69 UNL     1     -15.377   1.618   2.417  1.00  0.00           H  
HETATM  163  H70 UNL     1     -14.484   2.276   0.019  1.00  0.00           H  
HETATM  164  H71 UNL     1     -13.177   3.365   0.496  1.00  0.00           H  
HETATM  165  H72 UNL     1     -15.316   4.246   0.649  1.00  0.00           H  
HETATM  166  H73 UNL     1      -7.047  -0.986   0.574  1.00  0.00           H  
HETATM  167  H74 UNL     1      -7.354  -0.943  -2.184  1.00  0.00           H  
HETATM  168  H75 UNL     1      -3.323   2.126   0.316  1.00  0.00           H  
HETATM  169  H76 UNL     1      -2.058   2.765  -1.226  1.00  0.00           H  
HETATM  170  H77 UNL     1      -1.046   1.288   0.977  1.00  0.00           H  
HETATM  171  H78 UNL     1      -3.565  -0.007   2.164  1.00  0.00           H  
HETATM  172  H79 UNL     1      -4.248   1.273   4.304  1.00  0.00           H  
HETATM  173  H80 UNL     1      -2.849   0.415   5.159  1.00  0.00           H  
HETATM  174  H81 UNL     1      -2.951   2.179   5.090  1.00  0.00           H  
HETATM  175  H82 UNL     1       1.454   0.549  -0.155  1.00  0.00           H  
HETATM  176  H83 UNL     1       1.871  -0.628   1.896  1.00  0.00           H  
HETATM  177  H84 UNL     1       5.005   0.635  -3.655  1.00  0.00           H  
HETATM  178  H85 UNL     1       4.995  -2.166  -2.988  1.00  0.00           H  
CONECT    1    2   94   95   96
CONECT    2    3    3    4
CONECT    4    5   97
CONECT    5    6   92   98
CONECT    6    7   30   99
CONECT    7    8
CONECT    8    9   28  100
CONECT    9   10   11  101
CONECT   10  102
CONECT   11   12   14  103
CONECT   12   13  104  105
CONECT   13  106
CONECT   14   15
CONECT   15   16   28  107
CONECT   16   17
CONECT   17   18   22  108
CONECT   18   19   20  109
CONECT   19  110
CONECT   20   21  111  112
CONECT   21  113
CONECT   22   23   24  114
CONECT   23  115
CONECT   24   25   26  116
CONECT   25  117
CONECT   26   27   27  118
CONECT   28   29  119
CONECT   29  120
CONECT   30   31
CONECT   31   32   34  121
CONECT   32   33  122  123
CONECT   33  124
CONECT   34   35   92  125
CONECT   35   36
CONECT   36   37   90  126
CONECT   37   38
CONECT   38   39   41  127
CONECT   39   40  128  129
CONECT   40  130
CONECT   41   42   43  131
CONECT   42  132
CONECT   43   44   90  133
CONECT   44   45
CONECT   45   46   85  134
CONECT   46   47
CONECT   47   48   50  135
CONECT   48   49  136  137
CONECT   49  138
CONECT   50   51   83  139
CONECT   51   52
CONECT   52   53   81  140
CONECT   53   54
CONECT   54   55   57  141
CONECT   55   56  142  143
CONECT   56  144
CONECT   57   58   59  145
CONECT   58  146
CONECT   59   60   81  147
CONECT   60   61
CONECT   61   62   65   80
CONECT   62   63   63   64
CONECT   64  148
CONECT   65   66  149  150
CONECT   66   67   68  151
CONECT   67  152
CONECT   68   69   73  153
CONECT   69   70  154
CONECT   70   71   72   72
CONECT   71  155  156  157
CONECT   73   74   80  158
CONECT   74   75   76  159
CONECT   75  160
CONECT   76   77   78  161
CONECT   77  162
CONECT   78   79  163  164
CONECT   79  165
CONECT   81   82  166
CONECT   82  167
CONECT   83   84   85  168
CONECT   84  169
CONECT   85   86  170
CONECT   86   87  171
CONECT   87   88   89   89
CONECT   88  172  173  174
CONECT   90   91  175
CONECT   91  176
CONECT   92   93  177
CONECT   93  178
END

HMDB0006668
     RDKit          3D
O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(...
178183  0  0  0  0  0  0  0  0999 V2000
    8.8908   -0.8744   -6.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1655   -1.2001   -4.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210   -2.3757   -4.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4427   -0.1923   -4.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -0.4674   -2.8555 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2554    0.3088   -1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448    0.4569   -1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705   -0.0426   -0.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2716   -1.1591   -0.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4132   -0.5396   -1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6384   -1.7693    0.4024 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0496   -2.2956    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3518   -2.9833    1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3732   -0.8908    1.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7836    0.3960    1.2028 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1689    0.5157    1.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7145    1.3948    2.0180 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5207    2.4209    1.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7090    3.1159    0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6060    1.7384    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9841    0.8736   -0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5340    0.6270    3.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7303   -0.2813    3.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1797    1.5723    4.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1916    2.2616    4.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9576    0.7628    5.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6643    0.7900    6.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0837    1.0491    0.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1739    2.0231    0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    1.5579   -1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    1.4237   -1.0947 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2244    1.5288    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    0.5622    1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091    0.1695   -1.5715 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3288    0.2973   -1.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -0.8331   -1.1127 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0765   -1.4319   -2.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -2.6859   -1.8978 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7626   -3.1486   -3.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -4.3981   -2.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -2.7618   -0.5659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0950   -3.6539   -0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -1.4578    0.0725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4961   -0.8343   -0.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -0.7591    0.4197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5835   -1.5199   -0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -0.9941   -1.1084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4922   -0.8906   -2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -0.3538   -3.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    0.3436   -0.7145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8144    0.1114    0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0297    0.7126   -0.1346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3864    1.4966    0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4334    2.2894    0.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2181    2.6324    1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6878    1.4893    2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2694    1.7920   -0.5531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4686    2.4999   -0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4492    0.2894   -0.5374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3506   -0.0665    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837   -0.7580    0.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1421   -2.1851   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0146   -2.9751   -0.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8948   -2.7308   -0.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2882   -0.2036   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6959   -0.7358   -1.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.3994    0.1416   -1.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3439   -0.6050    0.2266 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.9857   -1.9318    0.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4000   -2.0375    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1065   -3.3013    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0717   -0.9707    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4023   -0.2818    1.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2476    1.1555    1.7344 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6603    1.0161    3.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5062    1.8968    1.9852 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.4921    1.2429    2.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0507    2.7472    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9213    3.7364    1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1955   -0.9416    1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1144   -0.3403   -0.3169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7462   -1.1517   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    1.2884   -0.2043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0191    1.7812   -1.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478    0.6186    0.8496 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
O-(N-Acetyl-a-neuraminosyl)-(2->3)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)- D-gluc	Generator
O-(N-Acetyl-α-neuraminosyl)-(2->3)-O-β-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1->3)-O-β-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1->3)-O-β-D-galactopyranosyl-(1->4)- D-gluc	Generator
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucose	HMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-glucose	HMDB
O-(N-Acetyl-α-neuraminosyl)-(2->3)-O-β-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1->3)-O-β-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1->3)-O-β-D-galactopyranosyl-(1->;4)- D-glucose	HMDB
O-(N-Acetyl-α-neuraminosyl)-(2->3)-O-β-δ-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-β-δ-glucopyranosyl-(1->3)-O-β-δ-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-β-δ-glucopyranosyl-(1->3)-O-β-δ-galactopyranosyl-(1->;4)- D-glucose	HMDB
(2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	Generator, HMDB
O-(N-Acetyl-a-neuraminosyl)-(2->3)-O-b-D-gal-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glu-(1->3)-O-b-D-gal-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glu-(1->3)-O-b-D-gal-(1->4)-D-glu	Generator, HMDB
O-(N-Acetyl-α-neuraminosyl)-(2->3)-O-β-D-gal-(1->4)-O-2-(acetylamino)-2-deoxy-β-D-glu-(1->3)-O-β-D-gal-(1->4)-O-2-(acetylamino)-2-deoxy-β-D-glu-(1->3)-O-β-D-gal-(1->4)-D-glu	Generator, HMDB

Chemical Formula

C₅₁H₈₅N₃O₃₉

Average Molecular Weight

1364.2173

Monoisotopic Molecular Weight

1363.476019993

IUPAC Name

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

Traditional Name

CAS Registry Number

118023-86-2

SMILES

CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)OC1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O

InChI Identifier

InChI=1S/C51H85N3O39/c1-13(63)52-25-16(66)4-51(50(80)81,92-41(25)29(71)18(68)6-56)93-44-32(74)22(10-60)84-49(37(44)79)89-40-24(12-62)86-46(27(34(40)76)54-15(3)65)91-43-31(73)21(9-59)83-48(36(43)78)88-39-23(11-61)85-45(26(33(39)75)53-14(2)64)90-42-30(72)20(8-58)82-47(35(42)77)87-38(19(69)7-57)28(70)17(67)5-55/h5,16-49,56-62,66-79H,4,6-12H2,1-3H3,(H,52,63)(H,53,64)(H,54,65)(H,80,81)/t16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45?,46-,47-,48-,49-,51-/m0/s1

InChI Key

WUGAMWNNHSAGPE-ZDXMHWJZSA-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

Oligosaccharide
N-acylneuraminic acid
Neuraminic acid
Fatty acyl glycoside
N-acyl-alpha-hexosamine
C-glucuronide
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Beta-hydroxy aldehyde
Fatty acyl
Pyran
Oxane
Acetamide
Alpha-hydroxyaldehyde
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Polyol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Aldehyde
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0006668)

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	96.5 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-15	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	39	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	677.26 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	281.89 m³·mol⁻¹	ChemAxon
Polarizability	130.95 Å³	ChemAxon
Number of Rings	6	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 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.	0.56 minutes	32390414
Predicted by Siyang on May 30, 2022	18.057 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.93 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	863.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1373.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	307.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	42.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	283.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	146.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	598.1 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	495.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1498.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1116.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	195.3 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	1779.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	451.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	745.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	810.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	915.1 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	1093.7 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc 10V, Positive-QTOF	splash10-0002-3409030021-b8002fdba1b3a54f7229	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc 20V, Positive-QTOF	splash10-0bt9-9302020011-dbe226dd82bc09a5d7e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc 40V, Positive-QTOF	splash10-01qa-9723140031-d4dea08f8bce636e04c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc 10V, Negative-QTOF	splash10-0006-1419120201-a879593045bc95130779	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc 20V, Negative-QTOF	splash10-054o-6449110010-0ee9074b7b7d3d0043f1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc 40V, Negative-QTOF	splash10-0a6r-6935520200-7a47d20804642c6ff99e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc 10V, Positive-QTOF	splash10-0hja-2829410010-a4935b17d2116810b47c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc 20V, Positive-QTOF	splash10-03dj-5319110330-60c772a70b8658beb519	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc 40V, Positive-QTOF	splash10-03di-7426590030-5bed041e962dda531d35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc 10V, Negative-QTOF	splash10-03dr-9088000000-6f1f2c4d46c766214640	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc 20V, Negative-QTOF	splash10-07i6-2195000000-b8eb0837955a6398670d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc 40V, Negative-QTOF	splash10-0a4i-9101000000-ecf5a5b303dbbea717d0	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

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024020

KNApSAcK ID

Not Available

Chemspider ID

17216398

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833674

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

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Yamashita K, Umetsu K, Suzuki T, Iwaki Y, Endo T, Kobata A: Carbohydrate binding specificity of immobilized Allomyrina dichotoma lectin II. J Biol Chem. 1988 Nov 25;263(33):17482-9. [PubMed:3182857 ]
Chai W, Piskarev VE, Mulloy B, Liu Y, Evans PG, Osborn HM, Lawson AM: Analysis of chain and blood group type and branching pattern of sialylated oligosaccharides by negative ion electrospray tandem mass spectrometry. Anal Chem. 2006 Mar 1;78(5):1581-92. [PubMed:16503611 ]

Showing metabocard for O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc (HMDB0006668)

MOL for HMDB0006668 (O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc)

3D MOL for HMDB0006668 (O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc)

3D SDF for HMDB0006668 (O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc)

3D-SDF for HMDB0006668 (O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc)

PDB for HMDB0006668 (O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc)

3D PDB for HMDB0006668 (O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc)

SMILES for HMDB0006668 (O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc)

INCHI for HMDB0006668 (O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc)

Structure for HMDB0006668 (O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc)

3D Structure for HMDB0006668 (O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Gluc)

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra