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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:38:27 UTC

Update Date

2022-11-23 22:29:19 UTC

HMDB ID

HMDB0258280

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sialyl Lewis x antigen

Description

2-{[3,5-dihydroxy-2-({6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. Based on a literature review very few articles have been published on 2-{[3,5-dihydroxy-2-({6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sialyl lewis x antigen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sialyl Lewis x antigen is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112121382D          

 56 59  0  0  0  0            999 V2000
   -4.6226   -2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -5.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -4.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -5.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -4.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -5.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -6.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -6.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -7.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -7.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -7.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -6.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -6.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -6.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -5.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -7.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -8.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -9.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -8.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -8.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -8.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -9.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -9.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518  -10.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696  -10.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999  -11.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178  -12.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572  -11.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643  -10.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -8.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -7.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -7.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -7.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -7.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -9.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -9.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306  -10.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -7.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -5.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -2.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -3.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -6.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515   -5.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515   -3.7249    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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 18 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 28 42  1  0  0  0  0
 26 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 17 46  1  0  0  0  0
 13 47  1  0  0  0  0
 47 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
  5 54  1  0  0  0  0
  4 55  1  0  0  0  0
  3 56  1  0  0  0  0
M  END

HMDB0258281
     RDKit          3D
sialyl Lewis(x)
108111  0  0  0  0  0  0  0  0999 V2000
    8.0667    3.4912    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    2.9668    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332    3.8177    2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173    1.7636    1.3748 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    0.4997    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -0.2579    2.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -1.5419    2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -0.1365    2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201   -0.5878    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    0.0322    0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -0.3517   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467    0.5195   -1.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    0.3940   -2.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.1123   -2.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -0.0482   -3.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -0.4369   -4.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -1.4019   -1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -1.4792   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -1.3832   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -2.2219    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -3.4300   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.5254   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -4.8295    0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410   -4.0434    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -3.5246    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -3.6466    2.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4662   -2.0512    2.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813   -1.9481    2.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6632   -1.7615    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1692   -1.6686    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742   -1.6636   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -1.3186    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -0.3578    0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.9043    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556    1.7409    1.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    2.9237    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501    3.7048    2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358    2.6060    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8843    1.7729    0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    2.0192   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9323    1.0046   -1.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    1.5342   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291    2.4579   -0.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -0.3207    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -0.4853    1.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -2.0900    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -2.5205    0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -2.9875    1.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330   -0.5474   -0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.4873   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.4128   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    0.5698   -2.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102    1.4928   -1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    2.7361   -1.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    1.5234   -2.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675    2.5652   -2.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    2.6327    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037    3.7217    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    4.3305    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136    1.9256    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8457   -0.1746    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754    0.2628    3.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5593   -1.7419    1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -0.8345    2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    0.8844    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -1.3723   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    1.5389   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    1.0502   -3.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    0.5182   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -0.7653   -4.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.9566   -4.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -1.3706   -4.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -2.3599   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -2.6237    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219   -3.2479   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -4.2102   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -5.4556   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -5.1823    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -4.0833    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -4.3831    3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129   -1.5786    3.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728   -2.0148    2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3304   -0.6009    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6678   -1.7872    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5291   -2.3269    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.7342    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706    0.7636    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    3.5766    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993    4.5255    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    4.1803    2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860    3.0024    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102    3.5533   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7200    2.2662    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    2.8462   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8482    1.3155   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    0.7093   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    2.9242   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    0.6353   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    0.2926    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582   -3.6948    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402    1.4887   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3352   -0.6035   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    1.4802   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829    1.2799   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515    3.4110   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565    0.5411   -3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567    1.8057   -3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    2.4656   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 12 14  1  0
 14 15  1  0
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 50  5  1  0
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 51102  1  0
 52103  1  0
 53104  1  0
 54105  1  0
 55106  1  0
 55107  1  0
 56108  1  0
M  END


  Mrv1652309112121382D          

 56 59  0  0  0  0            999 V2000
   -4.6226   -2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -5.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -4.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -5.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -4.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7647   -5.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -6.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -6.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -7.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3357   -6.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0932   -5.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -7.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -8.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -9.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -8.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -8.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -8.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -9.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -9.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518  -10.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696  -10.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999  -11.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178  -12.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572  -11.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643  -10.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -8.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -7.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -7.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -7.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -7.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -9.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -9.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306  -10.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -7.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -5.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -2.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -3.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -6.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515   -5.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515   -3.7249    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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 18 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 28 42  1  0  0  0  0
 26 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 17 46  1  0  0  0  0
 13 47  1  0  0  0  0
 47 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
  5 54  1  0  0  0  0
  4 55  1  0  0  0  0
  3 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258280

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(NC(C)=O)C(O)OC(CO)C2OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)54-25-16(33-10(3)38)27(47)51-14(7-36)23(25)53-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)

> <INCHI_KEY>
NIGUVXFURDGQKZ-UHFFFAOYSA-N

> <FORMULA>
C31H52N2O23

> <MOLECULAR_WEIGHT>
820.748

> <EXACT_MASS>
820.296085942

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.04051161981735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-8.117569683000001

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.410973988512136

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.837864781890684

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655803401191111

> <JCHEM_POLAR_SURFACE_AREA>
402.87000000000006

> <JCHEM_REFRACTIVITY>
170.5789000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258281
     RDKit          3D
sialyl Lewis(x)
108111  0  0  0  0  0  0  0  0999 V2000
    8.0667    3.4912    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    2.9668    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332    3.8177    2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173    1.7636    1.3748 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    0.4997    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -0.2579    2.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -1.5419    2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -0.1365    2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201   -0.5878    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    0.0322    0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -0.3517   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467    0.5195   -1.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    0.3940   -2.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.1123   -2.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -0.0482   -3.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -0.4369   -4.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -1.4019   -1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -1.4792   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -1.3832   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -2.2219    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -3.4300   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.5254   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -4.8295    0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410   -4.0434    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -3.5246    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -3.6466    2.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4662   -2.0512    2.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813   -1.9481    2.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6632   -1.7615    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1692   -1.6686    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742   -1.6636   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -1.3186    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -0.3578    0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.9043    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556    1.7409    1.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    2.9237    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501    3.7048    2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358    2.6060    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8843    1.7729    0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    2.0192   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9323    1.0046   -1.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    1.5342   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291    2.4579   -0.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -0.3207    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -0.4853    1.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -2.0900    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -2.5205    0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -2.9875    1.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330   -0.5474   -0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.4873   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.4128   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    0.5698   -2.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102    1.4928   -1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    2.7361   -1.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    1.5234   -2.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675    2.5652   -2.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    2.6327    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037    3.7217    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    4.3305    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136    1.9256    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8457   -0.1746    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754    0.2628    3.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5593   -1.7419    1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -0.8345    2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    0.8844    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -1.3723   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    1.5389   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    1.0502   -3.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7396   -0.7653   -4.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.9566   -4.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -1.3706   -4.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -2.3599   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -2.6237    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219   -3.2479   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -4.2102   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -5.4556   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -5.1823    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -4.0833    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -4.3831    3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129   -1.5786    3.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728   -2.0148    2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3304   -0.6009    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6678   -1.7872    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5291   -2.3269    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.7342    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706    0.7636    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    3.5766    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993    4.5255    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    4.1803    2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860    3.0024    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102    3.5533   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7200    2.2662    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    2.8462   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8482    1.3155   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    0.7093   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    2.9242   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    0.6353   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    0.2926    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582   -3.6948    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402    1.4887   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3352   -0.6035   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    1.4802   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829    1.2799   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515    3.4110   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565    0.5411   -3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567    1.8057   -3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    2.4656   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -8.629  -5.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.629  -6.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.962  -7.723   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.962  -9.263   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.629 -10.033   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.295  -9.263   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.295  -7.723   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.961 -10.033   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.628  -9.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.628  -7.723   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.294  -6.953   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.960  -7.723   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.960  -9.263   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.294 -10.033   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.294 -11.573   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.960 -12.343   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.960 -13.883   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.627 -14.653   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.707 -13.883   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.707 -12.343   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.627 -11.573   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.041 -11.573   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.041 -10.033   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.041 -14.653   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.627 -16.193   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.707 -16.963   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.234 -15.516   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.750 -15.249   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.740 -16.428   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.213 -17.875   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.697 -18.143   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.203 -19.055   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.677 -20.502   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.667 -21.682   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.140 -23.129   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.160 -20.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.720 -18.788   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       5.257 -16.161   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       5.783 -14.714   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.300 -14.446   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.794 -13.534   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.277 -13.801   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.283 -18.143   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.800 -17.875   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.244 -19.590   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -3.294 -14.653   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.627 -10.033   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.707  -9.263   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.294  -5.413   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      -5.961  -6.953   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      -5.961  -5.413   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.295  -4.643   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.628  -4.643   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.629 -11.573   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -11.296 -10.033   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -11.296  -6.953   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   56                                                  
CONECT    4    3    5   55                                                  
CONECT    5    4    6   54                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   50                                                  
CONECT   11   10   12   49                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   47                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   46                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18   26                                                       
CONECT   26   25   27   31   43                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33                                                            
CONECT   37   32                                                            
CONECT   38   29   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   28                                                            
CONECT   43   26   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   17                                                            
CONECT   47   13   48                                                       
CONECT   48   47                                                            
CONECT   49   11                                                            
CONECT   50   10   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54    5                                                            
CONECT   55    4                                                            
CONECT   56    3                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

COMPND    HMDB0258281
HETATM    1  C1  UNL     1       8.067   3.491   1.285  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.700   2.967   1.767  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.133   3.818   2.506  1.00  0.00           O  
HETATM    4  N1  UNL     1       6.317   1.764   1.375  1.00  0.00           N  
HETATM    5  C3  UNL     1       5.915   0.500   0.963  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.253  -0.258   2.127  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.701  -1.542   2.264  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.779  -0.137   2.098  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.220  -0.588   0.766  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.066   0.032   0.445  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.208  -0.352  -0.488  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.047   0.519  -1.755  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.082   0.394  -2.630  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.183  -0.112  -2.436  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.023  -0.048  -3.939  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.209  -0.437  -4.583  1.00  0.00           O  
HETATM   17  O6  UNL     1      -0.455  -1.402  -1.985  1.00  0.00           O  
HETATM   18  C11 UNL     1      -0.935  -1.479  -0.715  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.320  -1.383  -0.655  1.00  0.00           O  
HETATM   20  C12 UNL     1      -2.844  -2.222   0.337  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.558  -3.430  -0.099  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.556  -4.525  -0.552  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.699  -4.829   0.513  1.00  0.00           O  
HETATM   24  O9  UNL     1      -4.241  -4.043   0.935  1.00  0.00           O  
HETATM   25  C15 UNL     1      -4.062  -3.525   2.188  1.00  0.00           C  
HETATM   26  O10 UNL     1      -2.830  -3.647   2.764  1.00  0.00           O  
HETATM   27  C16 UNL     1      -4.466  -2.051   2.209  1.00  0.00           C  
HETATM   28  N2  UNL     1      -5.881  -1.948   2.087  1.00  0.00           N  
HETATM   29  C17 UNL     1      -6.663  -1.762   0.922  1.00  0.00           C  
HETATM   30  C18 UNL     1      -8.169  -1.669   1.083  1.00  0.00           C  
HETATM   31  O11 UNL     1      -6.274  -1.664  -0.246  1.00  0.00           O  
HETATM   32  C19 UNL     1      -3.623  -1.319   1.242  1.00  0.00           C  
HETATM   33  O12 UNL     1      -4.390  -0.358   0.595  1.00  0.00           O  
HETATM   34  C20 UNL     1      -3.806   0.904   0.601  1.00  0.00           C  
HETATM   35  O13 UNL     1      -4.356   1.741   1.608  1.00  0.00           O  
HETATM   36  C21 UNL     1      -4.851   2.924   1.060  1.00  0.00           C  
HETATM   37  C22 UNL     1      -5.450   3.705   2.203  1.00  0.00           C  
HETATM   38  C23 UNL     1      -5.936   2.606   0.039  1.00  0.00           C  
HETATM   39  O14 UNL     1      -6.884   1.773   0.602  1.00  0.00           O  
HETATM   40  C24 UNL     1      -5.215   2.019  -1.158  1.00  0.00           C  
HETATM   41  O15 UNL     1      -5.932   1.005  -1.786  1.00  0.00           O  
HETATM   42  C25 UNL     1      -3.825   1.534  -0.746  1.00  0.00           C  
HETATM   43  O16 UNL     1      -2.829   2.458  -0.957  1.00  0.00           O  
HETATM   44  C26 UNL     1      -0.250  -0.321   0.047  1.00  0.00           C  
HETATM   45  O17 UNL     1      -0.216  -0.485   1.400  1.00  0.00           O  
HETATM   46  C27 UNL     1       3.017  -2.090   0.951  1.00  0.00           C  
HETATM   47  O18 UNL     1       1.855  -2.520   0.978  1.00  0.00           O  
HETATM   48  O19 UNL     1       4.038  -2.987   1.083  1.00  0.00           O  
HETATM   49  O20 UNL     1       4.133  -0.547  -0.276  1.00  0.00           O  
HETATM   50  C28 UNL     1       5.031   0.487  -0.235  1.00  0.00           C  
HETATM   51  C29 UNL     1       5.882   0.413  -1.529  1.00  0.00           C  
HETATM   52  O21 UNL     1       4.993   0.570  -2.587  1.00  0.00           O  
HETATM   53  C30 UNL     1       6.910   1.493  -1.547  1.00  0.00           C  
HETATM   54  O22 UNL     1       6.299   2.736  -1.408  1.00  0.00           O  
HETATM   55  C31 UNL     1       7.549   1.523  -2.949  1.00  0.00           C  
HETATM   56  O23 UNL     1       8.467   2.565  -2.935  1.00  0.00           O  
HETATM   57  H1  UNL     1       8.566   2.633   0.831  1.00  0.00           H  
HETATM   58  H2  UNL     1       8.604   3.722   2.234  1.00  0.00           H  
HETATM   59  H3  UNL     1       7.941   4.331   0.605  1.00  0.00           H  
HETATM   60  H4  UNL     1       5.114   1.926   1.983  1.00  0.00           H  
HETATM   61  H5  UNL     1       6.846  -0.175   0.757  1.00  0.00           H  
HETATM   62  H6  UNL     1       5.575   0.263   3.100  1.00  0.00           H  
HETATM   63  H7  UNL     1       6.559  -1.742   1.841  1.00  0.00           H  
HETATM   64  H8  UNL     1       3.384  -0.834   2.890  1.00  0.00           H  
HETATM   65  H9  UNL     1       3.416   0.884   2.361  1.00  0.00           H  
HETATM   66  H10 UNL     1       1.379  -1.372  -0.905  1.00  0.00           H  
HETATM   67  H11 UNL     1       0.789   1.539  -1.479  1.00  0.00           H  
HETATM   68  H12 UNL     1       2.102   1.050  -3.353  1.00  0.00           H  
HETATM   69  H13 UNL     1      -1.046   0.518  -2.181  1.00  0.00           H  
HETATM   70  H14 UNL     1       0.740  -0.765  -4.313  1.00  0.00           H  
HETATM   71  H15 UNL     1       0.204   0.957  -4.319  1.00  0.00           H  
HETATM   72  H16 UNL     1      -1.391  -1.371  -4.297  1.00  0.00           H  
HETATM   73  H17 UNL     1      -0.562  -2.360  -0.167  1.00  0.00           H  
HETATM   74  H18 UNL     1      -1.956  -2.624   0.946  1.00  0.00           H  
HETATM   75  H19 UNL     1      -4.222  -3.248  -0.947  1.00  0.00           H  
HETATM   76  H20 UNL     1      -1.982  -4.210  -1.440  1.00  0.00           H  
HETATM   77  H21 UNL     1      -3.073  -5.456  -0.830  1.00  0.00           H  
HETATM   78  H22 UNL     1      -0.846  -5.182   0.146  1.00  0.00           H  
HETATM   79  H23 UNL     1      -4.783  -4.083   2.852  1.00  0.00           H  
HETATM   80  H24 UNL     1      -2.816  -4.383   3.460  1.00  0.00           H  
HETATM   81  H25 UNL     1      -4.213  -1.579   3.216  1.00  0.00           H  
HETATM   82  H26 UNL     1      -6.473  -2.015   2.988  1.00  0.00           H  
HETATM   83  H27 UNL     1      -8.330  -0.601   1.433  1.00  0.00           H  
HETATM   84  H28 UNL     1      -8.668  -1.787   0.115  1.00  0.00           H  
HETATM   85  H29 UNL     1      -8.529  -2.327   1.869  1.00  0.00           H  
HETATM   86  H30 UNL     1      -2.771  -0.734   1.777  1.00  0.00           H  
HETATM   87  H31 UNL     1      -2.771   0.764   0.966  1.00  0.00           H  
HETATM   88  H32 UNL     1      -4.100   3.577   0.596  1.00  0.00           H  
HETATM   89  H33 UNL     1      -6.099   4.526   1.853  1.00  0.00           H  
HETATM   90  H34 UNL     1      -4.590   4.180   2.729  1.00  0.00           H  
HETATM   91  H35 UNL     1      -5.986   3.002   2.880  1.00  0.00           H  
HETATM   92  H36 UNL     1      -6.410   3.553  -0.247  1.00  0.00           H  
HETATM   93  H37 UNL     1      -7.720   2.266   0.824  1.00  0.00           H  
HETATM   94  H38 UNL     1      -5.059   2.846  -1.875  1.00  0.00           H  
HETATM   95  H39 UNL     1      -6.848   1.316  -1.949  1.00  0.00           H  
HETATM   96  H40 UNL     1      -3.625   0.709  -1.510  1.00  0.00           H  
HETATM   97  H41 UNL     1      -2.824   2.924  -1.815  1.00  0.00           H  
HETATM   98  H42 UNL     1      -0.735   0.635  -0.234  1.00  0.00           H  
HETATM   99  H43 UNL     1      -0.551   0.293   1.910  1.00  0.00           H  
HETATM  100  H44 UNL     1       4.158  -3.695   0.335  1.00  0.00           H  
HETATM  101  H45 UNL     1       4.540   1.489  -0.307  1.00  0.00           H  
HETATM  102  H46 UNL     1       6.335  -0.604  -1.616  1.00  0.00           H  
HETATM  103  H47 UNL     1       4.619   1.480  -2.641  1.00  0.00           H  
HETATM  104  H48 UNL     1       7.683   1.280  -0.815  1.00  0.00           H  
HETATM  105  H49 UNL     1       6.852   3.411  -1.876  1.00  0.00           H  
HETATM  106  H50 UNL     1       7.956   0.541  -3.192  1.00  0.00           H  
HETATM  107  H51 UNL     1       6.757   1.806  -3.701  1.00  0.00           H  
HETATM  108  H52 UNL     1       9.131   2.466  -2.206  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    3    4
CONECT    4    5   60
CONECT    5    6   50   61
CONECT    6    7    8   62
CONECT    7   63
CONECT    8    9   64   65
CONECT    9   10   46   49
CONECT   10   11
CONECT   11   12   44   66
CONECT   12   13   14   67
CONECT   13   68
CONECT   14   15   17   69
CONECT   15   16   70   71
CONECT   16   72
CONECT   17   18
CONECT   18   19   44   73
CONECT   19   20
CONECT   20   21   32   74
CONECT   21   22   24   75
CONECT   22   23   76   77
CONECT   23   78
CONECT   24   25
CONECT   25   26   27   79
CONECT   26   80
CONECT   27   28   32   81
CONECT   28   29   82
CONECT   29   30   31   31
CONECT   30   83   84   85
CONECT   32   33   86
CONECT   33   34
CONECT   34   35   42   87
CONECT   35   36
CONECT   36   37   38   88
CONECT   37   89   90   91
CONECT   38   39   40   92
CONECT   39   93
CONECT   40   41   42   94
CONECT   41   95
CONECT   42   43   96
CONECT   43   97
CONECT   44   45   98
CONECT   45   99
CONECT   46   47   47   48
CONECT   48  100
CONECT   49   50
CONECT   50   51  101
CONECT   51   52   53  102
CONECT   52  103
CONECT   53   54   55  104
CONECT   54  105
CONECT   55   56  106  107
CONECT   56  108
END

HMDB0258281
     RDKit          3D
sialyl Lewis(x)
108111  0  0  0  0  0  0  0  0999 V2000
    8.0667    3.4912    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    2.9668    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332    3.8177    2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173    1.7636    1.3748 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    0.4997    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -0.2579    2.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -1.5419    2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -0.1365    2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201   -0.5878    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    0.0322    0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -0.3517   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467    0.5195   -1.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    0.3940   -2.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.1123   -2.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -0.0482   -3.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -0.4369   -4.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -1.4019   -1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -1.4792   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -1.3832   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -2.2219    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -3.4300   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.5254   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -4.8295    0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410   -4.0434    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -3.5246    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -3.6466    2.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4662   -2.0512    2.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813   -1.9481    2.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6632   -1.7615    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1692   -1.6686    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742   -1.6636   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -1.3186    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -0.3578    0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.9043    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556    1.7409    1.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    2.9237    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501    3.7048    2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358    2.6060    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8843    1.7729    0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    2.0192   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9323    1.0046   -1.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    1.5342   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291    2.4579   -0.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -0.3207    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -0.4853    1.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -2.0900    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -2.5205    0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -2.9875    1.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330   -0.5474   -0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.4873   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.4128   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    0.5698   -2.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102    1.4928   -1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    2.7361   -1.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    1.5234   -2.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675    2.5652   -2.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    2.6327    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037    3.7217    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    4.3305    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136    1.9256    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8457   -0.1746    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754    0.2628    3.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5593   -1.7419    1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -0.8345    2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    0.8844    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -1.3723   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    1.5389   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    1.0502   -3.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    0.5182   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -0.7653   -4.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.9566   -4.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -1.3706   -4.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -2.3599   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -2.6237    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219   -3.2479   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -4.2102   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -5.4556   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -5.1823    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -4.0833    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -4.3831    3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129   -1.5786    3.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728   -2.0148    2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3304   -0.6009    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6678   -1.7872    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5291   -2.3269    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.7342    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706    0.7636    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    3.5766    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993    4.5255    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    4.1803    2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860    3.0024    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102    3.5533   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7200    2.2662    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    2.8462   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8482    1.3155   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    0.7093   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    2.9242   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    0.6353   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    0.2926    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582   -3.6948    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402    1.4887   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3352   -0.6035   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    1.4802   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829    1.2799   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515    3.4110   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565    0.5411   -3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567    1.8057   -3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    2.4656   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 18 44  1  0
 44 45  1  0
  9 46  1  0
 46 47  2  0
 46 48  1  0
  9 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 50  5  1  0
 44 11  1  0
 32 20  1  0
 42 34  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  5 61  1  0
  6 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
 11 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  0
 18 73  1  0
 20 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  0
 28 82  1  0
 30 83  1  0
 30 84  1  0
 30 85  1  0
 32 86  1  0
 34 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  0
 40 94  1  0
 41 95  1  0
 42 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
 48100  1  0
 50101  1  0
 51102  1  0
 52103  1  0
 53104  1  0
 54105  1  0
 55106  1  0
 55107  1  0
 56108  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[3,5-dihydroxy-2-({6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate	Generator

Chemical Formula

C₃₁H₅₂N₂O₂₃

Average Molecular Weight

820.748

Monoisotopic Molecular Weight

820.296085942

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(NC(C)=O)C(O)OC(CO)C2OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)54-25-16(33-10(3)38)27(47)51-14(7-36)23(25)53-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)

InChI Key

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-2.5	ALOGPS
logP	-8.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	402.87 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	170.58 m³·mol⁻¹	ChemAxon
Polarizability	78.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	261.233	30932474
DeepCCS	[M-H]-	259.081	30932474
DeepCCS	[M-2H]-	292.321	30932474
DeepCCS	[M+Na]+	266.974	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
sialyl Lewis x antigen,1TMS,isomer #1	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O[Si](C)(C)C)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	6369.3	Semi standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #1	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O[Si](C)(C)C)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	5377.3	Standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #1	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O[Si](C)(C)C)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	11427.6	Standard polar	33892256
sialyl Lewis x antigen,1TMS,isomer #10	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	6398.2	Semi standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #10	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	5388.3	Standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #10	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	11532.6	Standard polar	33892256
sialyl Lewis x antigen,1TMS,isomer #11	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C2O)(C(=O)O)OC1C(O)C(O)CO	6373.0	Semi standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #11	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C2O)(C(=O)O)OC1C(O)C(O)CO	5394.2	Standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #11	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C2O)(C(=O)O)OC1C(O)C(O)CO	11548.0	Standard polar	33892256
sialyl Lewis x antigen,1TMS,isomer #12	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	6365.7	Semi standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #12	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	5389.8	Standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #12	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	11479.2	Standard polar	33892256
sialyl Lewis x antigen,1TMS,isomer #13	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	6396.2	Semi standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #13	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	5380.8	Standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #13	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	11587.6	Standard polar	33892256
sialyl Lewis x antigen,1TMS,isomer #14	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(N(C(C)=O)[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	6310.6	Semi standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #14	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(N(C(C)=O)[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	5451.5	Standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #14	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(N(C(C)=O)[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	11568.0	Standard polar	33892256
sialyl Lewis x antigen,1TMS,isomer #15	CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)O)CC(O)C(N(C(C)=O)[Si](C)(C)C)C(C(O)C(O)CO)O3)C2O)C1OC1OC(C)C(O)C(O)C1O	6310.3	Semi standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #15	CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)O)CC(O)C(N(C(C)=O)[Si](C)(C)C)C(C(O)C(O)CO)O3)C2O)C1OC1OC(C)C(O)C(O)C1O	5445.8	Standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #15	CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)O)CC(O)C(N(C(C)=O)[Si](C)(C)C)C(C(O)C(O)CO)O3)C2O)C1OC1OC(C)C(O)C(O)C1O	11607.8	Standard polar	33892256
sialyl Lewis x antigen,1TMS,isomer #2	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	6371.3	Semi standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #2	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	5428.3	Standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #2	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	11665.1	Standard polar	33892256
sialyl Lewis x antigen,1TMS,isomer #3	CC(=O)NC1C(O)CC(OC2C(O)C(CO[Si](C)(C)C)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	6368.6	Semi standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #3	CC(=O)NC1C(O)CC(OC2C(O)C(CO[Si](C)(C)C)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	5428.5	Standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #3	CC(=O)NC1C(O)CC(OC2C(O)C(CO[Si](C)(C)C)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	11655.4	Standard polar	33892256
sialyl Lewis x antigen,1TMS,isomer #4	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	6399.0	Semi standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #4	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	5369.9	Standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #4	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	11491.5	Standard polar	33892256
sialyl Lewis x antigen,1TMS,isomer #5	CC(=O)NC1C(O[Si](C)(C)C)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	6383.8	Semi standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #5	CC(=O)NC1C(O[Si](C)(C)C)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	5385.3	Standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #5	CC(=O)NC1C(O[Si](C)(C)C)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO	11687.9	Standard polar	33892256
sialyl Lewis x antigen,1TMS,isomer #6	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O[Si](C)(C)C)C(O)CO	6392.5	Semi standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #6	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O[Si](C)(C)C)C(O)CO	5395.7	Standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #6	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O[Si](C)(C)C)C(O)CO	11588.2	Standard polar	33892256
sialyl Lewis x antigen,1TMS,isomer #7	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(CO)O[Si](C)(C)C	6375.9	Semi standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #7	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(CO)O[Si](C)(C)C	5421.8	Standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #7	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(CO)O[Si](C)(C)C	11616.5	Standard polar	33892256
sialyl Lewis x antigen,1TMS,isomer #8	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO[Si](C)(C)C	6381.3	Semi standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #8	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO[Si](C)(C)C	5436.2	Standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #8	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O)OC1C(O)C(O)CO[Si](C)(C)C	11643.0	Standard polar	33892256
sialyl Lewis x antigen,1TMS,isomer #9	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O[Si](C)(C)C)OC1C(O)C(O)CO	6329.8	Semi standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #9	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O[Si](C)(C)C)OC1C(O)C(O)CO	5418.9	Standard non polar	33892256
sialyl Lewis x antigen,1TMS,isomer #9	CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)O[Si](C)(C)C)OC1C(O)C(O)CO	11760.4	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3758128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4564901

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Sialyl Lewis x antigen (HMDB0258280)

MOL for HMDB0258280 (Sialyl Lewis x antigen)

3D MOL for HMDB0258280 (Sialyl Lewis x antigen)

3D SDF for HMDB0258280 (Sialyl Lewis x antigen)

3D-SDF for HMDB0258280 (Sialyl Lewis x antigen)

PDB for HMDB0258280 (Sialyl Lewis x antigen)

3D PDB for HMDB0258280 (Sialyl Lewis x antigen)

SMILES for HMDB0258280 (Sialyl Lewis x antigen)

INCHI for HMDB0258280 (Sialyl Lewis x antigen)

Structure for HMDB0258280 (Sialyl Lewis x antigen)

3D Structure for HMDB0258280 (Sialyl Lewis x antigen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized