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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:40:35 UTC

Update Date

2021-09-26 23:18:32 UTC

HMDB ID

HMDB0260416

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lewis X antigen

Description

N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)ethanimidic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lewis x antigen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 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

  Mrv1533004171513572D          

 58 62  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 12 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
 37 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
  4 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

HMDB0260416
     RDKit          3D
Lewis X antigen
113117  0  0  0  0  0  0  0  0999 V2000
    0.1260   -3.8367   -2.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -3.5755   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -4.5809   -0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -2.2561   -1.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -0.9771   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -0.4544    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    0.1616   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -0.5207   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213   -0.7281   -1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072    0.3643   -2.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.9000   -2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577   -0.5723   -3.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    0.8023   -3.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047   -0.1157   -1.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -0.7461    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6797    0.1754    0.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819    0.2162    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8820   -0.3033    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702   -0.0376    2.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4591    1.2520    3.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2210   -0.0169    1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5164    1.3010    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8988    1.4076    0.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8131    1.8478   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875    3.2342   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187    1.6056   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562    1.7907   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    0.2113    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    0.0628    1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    0.4268    1.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    1.4062    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    2.7205    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    2.6743    2.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    0.8307   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    1.3854    0.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559    2.2024    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    3.5323    0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    4.1898    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8487    5.0805    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    6.0486   -0.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8253    3.3170    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8453    4.0680    2.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4786    2.2770    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0687    1.3477    1.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292    1.6176    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857    1.4808   -1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -0.6775    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -1.2294   -0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -2.2632   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808   -1.9762    0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7608   -2.8519    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2661   -2.8917    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494   -4.2261    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -4.4536    2.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -4.5952   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242   -5.4238   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -3.4254   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369   -3.1394   -2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -3.0771   -3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -4.8505   -3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -3.8578   -2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -2.6426    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -0.2489   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -1.3377    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736   -1.4877    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -1.6628   -2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    0.9856   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -2.0017   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -1.1072   -4.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -0.7088   -3.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.0458   -4.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -1.4524   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -0.4791   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339   -1.4453    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -0.3879    2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603   -0.7280    3.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    1.2582    3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2424    1.9123    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0882    1.6860   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    1.3266   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7707    3.6074    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101    2.3427    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    2.4415   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    1.1829    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    0.8864    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890    1.5085   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    3.5210    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    2.9787    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    2.9403    3.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    1.1675   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    2.1011   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107    4.9254    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    5.5787    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396    4.4329   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    5.6911   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216    2.8517    2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    4.9185    2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643    2.7959    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1533004171513572D          

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M  END
> <DATABASE_ID>
HMDB0260416

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(NC(C)=O)C(OC3C(O)C(CO)OC(OC4C(O)C(O)C(O)OC4CO)C3O)OC(CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)57-26-13(33-8(2)38)29(54-12(6-37)25(26)56-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)

> <INCHI_KEY>
CMQZRJBJDCVIEY-UHFFFAOYSA-N

> <FORMULA>
C32H55NO25

> <MOLECULAR_WEIGHT>
853.774

> <EXACT_MASS>
853.306316275

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
81.35770911037119

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-9.257007027666665

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.728873681378925

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.14502697672814

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216223978805

> <JCHEM_POLAR_SURFACE_AREA>
415.6200000000001

> <JCHEM_REFRACTIVITY>
175.13420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260416
     RDKit          3D
Lewis X antigen
113117  0  0  0  0  0  0  0  0999 V2000
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   -0.5968   -2.2561   -1.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -0.9771   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2516    0.1616   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0857    1.4808   -1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -0.6775    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -1.2294   -0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4242   -5.4238   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0369   -3.1394   -2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2059   -4.8505   -3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3135   -1.6628   -2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    0.9856   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -2.0017   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -1.1072   -4.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -0.7088   -3.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.0458   -4.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -1.4524   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -0.4791   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339   -1.4453    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -0.3879    2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603   -0.7280    3.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    1.2582    3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2424    1.9123    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0882    1.6860   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    1.3266   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7707    3.6074    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101    2.3427    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    2.4415   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    1.1829    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    0.8864    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890    1.5085   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0478    2.9787    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    2.9403    3.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    1.1675   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    2.1011   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107    4.9254    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    5.5787    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396    4.4329   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    5.6911   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216    2.8517    2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    4.9185    2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643    2.7959    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8872    1.7677    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052    0.5489    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0474    1.2690   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -1.1276    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7411   -2.7167    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5972   -3.8963    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6963   -2.0908    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0064   -4.9468    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -4.8079    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003   -5.2247   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -6.2204   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -3.6177   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -2.8345   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   53                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   40                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   23   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   21   14   35                                                  
CONECT   35   34                                                            
CONECT   36   12   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37    6   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
CONECT   53    4   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    2   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

COMPND    HMDB0260416
HETATM    1  C1  UNL     1       0.126  -3.837  -2.795  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.322  -3.575  -1.366  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.390  -4.581  -0.649  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.597  -2.256  -1.042  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.863  -0.977  -0.729  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.238  -0.454   0.238  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.252   0.162  -0.449  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.456  -0.521  -0.448  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.821  -0.728  -1.903  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.307   0.364  -2.627  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.281  -0.900  -2.158  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.558  -0.572  -3.613  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.275   0.802  -3.775  1.00  0.00           O  
HETATM   14  O5  UNL     1       5.105  -0.116  -1.407  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.888  -0.746   0.094  1.00  0.00           C  
HETATM   16  O6  UNL     1       5.680   0.175   0.618  1.00  0.00           O  
HETATM   17  C10 UNL     1       6.982   0.216   0.129  1.00  0.00           C  
HETATM   18  C11 UNL     1       7.882  -0.303   1.235  1.00  0.00           C  
HETATM   19  C12 UNL     1       7.370  -0.038   2.618  1.00  0.00           C  
HETATM   20  O7  UNL     1       7.459   1.252   3.059  1.00  0.00           O  
HETATM   21  O8  UNL     1       9.221  -0.017   1.045  1.00  0.00           O  
HETATM   22  C13 UNL     1       9.516   1.301   0.871  1.00  0.00           C  
HETATM   23  O9  UNL     1      10.899   1.408   0.631  1.00  0.00           O  
HETATM   24  C14 UNL     1       8.813   1.848  -0.328  1.00  0.00           C  
HETATM   25  O10 UNL     1       8.987   3.234  -0.445  1.00  0.00           O  
HETATM   26  C15 UNL     1       7.319   1.606  -0.303  1.00  0.00           C  
HETATM   27  O11 UNL     1       6.856   1.791  -1.610  1.00  0.00           O  
HETATM   28  C16 UNL     1       3.475   0.211   0.322  1.00  0.00           C  
HETATM   29  O12 UNL     1       3.330   0.063   1.674  1.00  0.00           O  
HETATM   30  O13 UNL     1      -0.319   0.427   1.138  1.00  0.00           O  
HETATM   31  C17 UNL     1      -0.958   1.406   0.332  1.00  0.00           C  
HETATM   32  C18 UNL     1      -1.016   2.720   1.042  1.00  0.00           C  
HETATM   33  O14 UNL     1      -1.719   2.674   2.230  1.00  0.00           O  
HETATM   34  C19 UNL     1      -2.325   0.831  -0.010  1.00  0.00           C  
HETATM   35  O15 UNL     1      -3.248   1.385   0.822  1.00  0.00           O  
HETATM   36  C20 UNL     1      -4.156   2.202   0.126  1.00  0.00           C  
HETATM   37  O16 UNL     1      -4.021   3.532   0.375  1.00  0.00           O  
HETATM   38  C21 UNL     1      -4.913   4.190   1.136  1.00  0.00           C  
HETATM   39  C22 UNL     1      -5.849   5.081   0.306  1.00  0.00           C  
HETATM   40  O17 UNL     1      -5.140   6.049  -0.396  1.00  0.00           O  
HETATM   41  C23 UNL     1      -5.825   3.317   1.959  1.00  0.00           C  
HETATM   42  O18 UNL     1      -6.845   4.068   2.534  1.00  0.00           O  
HETATM   43  C24 UNL     1      -6.479   2.277   1.093  1.00  0.00           C  
HETATM   44  O19 UNL     1      -7.069   1.348   1.955  1.00  0.00           O  
HETATM   45  C25 UNL     1      -5.529   1.618   0.160  1.00  0.00           C  
HETATM   46  O20 UNL     1      -6.086   1.481  -1.135  1.00  0.00           O  
HETATM   47  C26 UNL     1      -2.210  -0.678   0.011  1.00  0.00           C  
HETATM   48  O21 UNL     1      -3.230  -1.229  -0.722  1.00  0.00           O  
HETATM   49  C27 UNL     1      -3.913  -2.263  -0.149  1.00  0.00           C  
HETATM   50  O22 UNL     1      -5.281  -1.976   0.104  1.00  0.00           O  
HETATM   51  C28 UNL     1      -5.761  -2.852   1.036  1.00  0.00           C  
HETATM   52  C29 UNL     1      -7.266  -2.892   0.984  1.00  0.00           C  
HETATM   53  C30 UNL     1      -5.149  -4.226   0.982  1.00  0.00           C  
HETATM   54  O23 UNL     1      -4.314  -4.454   2.084  1.00  0.00           O  
HETATM   55  C31 UNL     1      -4.514  -4.595  -0.308  1.00  0.00           C  
HETATM   56  O24 UNL     1      -3.424  -5.424  -0.045  1.00  0.00           O  
HETATM   57  C32 UNL     1      -3.993  -3.425  -1.117  1.00  0.00           C  
HETATM   58  O25 UNL     1      -5.037  -3.139  -2.040  1.00  0.00           O  
HETATM   59  H1  UNL     1      -0.332  -3.077  -3.429  1.00  0.00           H  
HETATM   60  H2  UNL     1      -0.206  -4.850  -3.091  1.00  0.00           H  
HETATM   61  H3  UNL     1       1.221  -3.858  -2.761  1.00  0.00           H  
HETATM   62  H4  UNL     1      -0.892  -2.643   0.227  1.00  0.00           H  
HETATM   63  H5  UNL     1      -0.942  -0.249  -1.601  1.00  0.00           H  
HETATM   64  H6  UNL     1       0.650  -1.338   0.739  1.00  0.00           H  
HETATM   65  H7  UNL     1       2.274  -1.488   0.097  1.00  0.00           H  
HETATM   66  H8  UNL     1       2.313  -1.663  -2.264  1.00  0.00           H  
HETATM   67  H9  UNL     1       1.802   0.986  -2.080  1.00  0.00           H  
HETATM   68  H10 UNL     1       4.529  -2.002  -2.035  1.00  0.00           H  
HETATM   69  H11 UNL     1       3.857  -1.107  -4.289  1.00  0.00           H  
HETATM   70  H12 UNL     1       5.610  -0.709  -3.885  1.00  0.00           H  
HETATM   71  H13 UNL     1       4.276   1.046  -4.737  1.00  0.00           H  
HETATM   72  H14 UNL     1       4.360  -1.452  -0.334  1.00  0.00           H  
HETATM   73  H15 UNL     1       7.162  -0.479  -0.722  1.00  0.00           H  
HETATM   74  H16 UNL     1       7.834  -1.445   1.140  1.00  0.00           H  
HETATM   75  H17 UNL     1       6.319  -0.388   2.736  1.00  0.00           H  
HETATM   76  H18 UNL     1       7.960  -0.728   3.293  1.00  0.00           H  
HETATM   77  H19 UNL     1       7.834   1.258   3.972  1.00  0.00           H  
HETATM   78  H20 UNL     1       9.242   1.912   1.763  1.00  0.00           H  
HETATM   79  H21 UNL     1      11.088   1.686  -0.319  1.00  0.00           H  
HETATM   80  H22 UNL     1       9.208   1.327  -1.236  1.00  0.00           H  
HETATM   81  H23 UNL     1       8.771   3.607   0.449  1.00  0.00           H  
HETATM   82  H24 UNL     1       6.810   2.343   0.381  1.00  0.00           H  
HETATM   83  H25 UNL     1       6.126   2.441  -1.683  1.00  0.00           H  
HETATM   84  H26 UNL     1       3.783   1.183   0.035  1.00  0.00           H  
HETATM   85  H27 UNL     1       3.229   0.886   2.189  1.00  0.00           H  
HETATM   86  H28 UNL     1      -0.389   1.509  -0.611  1.00  0.00           H  
HETATM   87  H29 UNL     1      -1.311   3.521   0.374  1.00  0.00           H  
HETATM   88  H30 UNL     1       0.048   2.979   1.346  1.00  0.00           H  
HETATM   89  H31 UNL     1      -1.234   2.940   3.026  1.00  0.00           H  
HETATM   90  H32 UNL     1      -2.515   1.168  -1.074  1.00  0.00           H  
HETATM   91  H33 UNL     1      -3.832   2.101  -0.975  1.00  0.00           H  
HETATM   92  H34 UNL     1      -4.411   4.925   1.834  1.00  0.00           H  
HETATM   93  H35 UNL     1      -6.550   5.579   0.976  1.00  0.00           H  
HETATM   94  H36 UNL     1      -6.440   4.433  -0.392  1.00  0.00           H  
HETATM   95  H37 UNL     1      -5.016   5.691  -1.315  1.00  0.00           H  
HETATM   96  H38 UNL     1      -5.222   2.852   2.770  1.00  0.00           H  
HETATM   97  H39 UNL     1      -6.572   4.918   2.921  1.00  0.00           H  
HETATM   98  H40 UNL     1      -7.264   2.796   0.472  1.00  0.00           H  
HETATM   99  H41 UNL     1      -7.887   1.768   2.325  1.00  0.00           H  
HETATM  100  H42 UNL     1      -5.405   0.549   0.499  1.00  0.00           H  
HETATM  101  H43 UNL     1      -7.047   1.269  -1.079  1.00  0.00           H  
HETATM  102  H44 UNL     1      -2.135  -1.128   1.001  1.00  0.00           H  
HETATM  103  H45 UNL     1      -3.529  -2.551   0.854  1.00  0.00           H  
HETATM  104  H46 UNL     1      -5.502  -2.426   2.050  1.00  0.00           H  
HETATM  105  H47 UNL     1      -7.741  -2.717   1.988  1.00  0.00           H  
HETATM  106  H48 UNL     1      -7.597  -3.896   0.660  1.00  0.00           H  
HETATM  107  H49 UNL     1      -7.696  -2.091   0.317  1.00  0.00           H  
HETATM  108  H50 UNL     1      -6.006  -4.947   1.137  1.00  0.00           H  
HETATM  109  H51 UNL     1      -3.455  -4.808   1.770  1.00  0.00           H  
HETATM  110  H52 UNL     1      -5.200  -5.225  -0.948  1.00  0.00           H  
HETATM  111  H53 UNL     1      -3.385  -6.220  -0.634  1.00  0.00           H  
HETATM  112  H54 UNL     1      -3.101  -3.618  -1.692  1.00  0.00           H  
HETATM  113  H55 UNL     1      -5.824  -2.834  -1.526  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    3    4
CONECT    4    5   62
CONECT    5    6   47   63
CONECT    6    7   30   64
CONECT    7    8
CONECT    8    9   28   65
CONECT    9   10   11   66
CONECT   10   67
CONECT   11   12   14   68
CONECT   12   13   69   70
CONECT   13   71
CONECT   14   15
CONECT   15   16   28   72
CONECT   16   17
CONECT   17   18   26   73
CONECT   18   19   21   74
CONECT   19   20   75   76
CONECT   20   77
CONECT   21   22
CONECT   22   23   24   78
CONECT   23   79
CONECT   24   25   26   80
CONECT   25   81
CONECT   26   27   82
CONECT   27   83
CONECT   28   29   84
CONECT   29   85
CONECT   30   31
CONECT   31   32   34   86
CONECT   32   33   87   88
CONECT   33   89
CONECT   34   35   47   90
CONECT   35   36
CONECT   36   37   45   91
CONECT   37   38
CONECT   38   39   41   92
CONECT   39   40   93   94
CONECT   40   95
CONECT   41   42   43   96
CONECT   42   97
CONECT   43   44   45   98
CONECT   44   99
CONECT   45   46  100
CONECT   46  101
CONECT   47   48  102
CONECT   48   49
CONECT   49   50   57  103
CONECT   50   51
CONECT   51   52   53  104
CONECT   52  105  106  107
CONECT   53   54   55  108
CONECT   54  109
CONECT   55   56   57  110
CONECT   56  111
CONECT   57   58  112
CONECT   58  113
END

HMDB0260416
     RDKit          3D
Lewis X antigen
113117  0  0  0  0  0  0  0  0999 V2000
    0.1260   -3.8367   -2.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -3.5755   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -4.5809   -0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -2.2561   -1.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -0.9771   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -0.4544    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    0.1616   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -0.5207   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213   -0.7281   -1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072    0.3643   -2.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.9000   -2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577   -0.5723   -3.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    0.8023   -3.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047   -0.1157   -1.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -0.7461    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6797    0.1754    0.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819    0.2162    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8820   -0.3033    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702   -0.0376    2.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4591    1.2520    3.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2210   -0.0169    1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5164    1.3010    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8988    1.4076    0.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8131    1.8478   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875    3.2342   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187    1.6056   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562    1.7907   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    0.2113    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    0.0628    1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    0.4268    1.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    1.4062    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    2.7205    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    2.6743    2.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    0.8307   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    1.3854    0.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559    2.2024    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    3.5323    0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    4.1898    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8487    5.0805    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    6.0486   -0.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8253    3.3170    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8453    4.0680    2.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4786    2.2770    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0687    1.3477    1.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292    1.6176    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857    1.4808   -1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -0.6775    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -1.2294   -0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -2.2632   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808   -1.9762    0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7608   -2.8519    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2661   -2.8917    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494   -4.2261    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -4.4536    2.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -4.5952   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242   -5.4238   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -3.4254   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369   -3.1394   -2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -3.0771   -3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -4.8505   -3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -3.8578   -2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -2.6426    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -0.2489   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -1.3377    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736   -1.4877    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -1.6628   -2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    0.9856   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -2.0017   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -1.1072   -4.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -0.7088   -3.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.0458   -4.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -1.4524   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -0.4791   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339   -1.4453    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -0.3879    2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603   -0.7280    3.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    1.2582    3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2424    1.9123    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0882    1.6860   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    1.3266   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7707    3.6074    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101    2.3427    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    2.4415   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    1.1829    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    0.8864    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890    1.5085   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    3.5210    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    2.9787    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    2.9403    3.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    1.1675   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    2.1011   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107    4.9254    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    5.5787    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396    4.4329   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    5.6911   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216    2.8517    2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    4.9185    2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643    2.7959    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8872    1.7677    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052    0.5489    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0474    1.2690   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -1.1276    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -2.5509    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5016   -2.4264    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7411   -2.7167    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5972   -3.8963    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6963   -2.0908    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0064   -4.9468    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -4.8079    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003   -5.2247   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -6.2204   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -3.6177   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -2.8345   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)ethanimidate	Generator

Chemical Formula

C₃₂H₅₅NO₂₅

Average Molecular Weight

853.774

Monoisotopic Molecular Weight

853.306316275

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(NC(C)=O)C(OC3C(O)C(CO)OC(OC4C(O)C(O)C(O)OC4CO)C3O)OC(CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)57-26-13(33-8(2)38)29(54-12(6-37)25(26)56-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)

InChI Key

CMQZRJBJDCVIEY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Oxane
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Oxacycle
Acetal
Polyol
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Alcohol
Primary alcohol
Organopnictogen compound
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)

Source

Exogenous

Exogenous (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	-2.3	ALOGPS
logP	-9.3	ChemAxon
logS	-0.71	ALOGPS
pKa (Strongest Acidic)	11.15	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	415.62 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	175.13 m³·mol⁻¹	ChemAxon
Polarizability	81.36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	264.374	32859911
AllCCS	[M+H-H2O]+	264.698	32859911
AllCCS	[M+Na]+	263.915	32859911
AllCCS	[M+NH4]+	264.025	32859911
AllCCS	[M-H]-	269.407	32859911
AllCCS	[M+Na-2H]-	272.849	32859911
AllCCS	[M+HCOO]-	276.738	32859911
DeepCCS	[M+H]+	269.82	30932474
DeepCCS	[M-H]-	267.569	30932474
DeepCCS	[M-2H]-	300.81	30932474
DeepCCS	[M+Na]+	275.56	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lewis X antigen	CC1OC(OC2C(NC(C)=O)C(OC3C(O)C(CO)OC(OC4C(O)C(O)C(O)OC4CO)C3O)OC(CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	4834.6	Standard polar	33892256
Lewis X antigen	CC1OC(OC2C(NC(C)=O)C(OC3C(O)C(CO)OC(OC4C(O)C(O)C(O)OC4CO)C3O)OC(CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5879.0	Standard non polar	33892256
Lewis X antigen	CC1OC(OC2C(NC(C)=O)C(OC3C(O)C(CO)OC(OC4C(O)C(O)C(O)OC4CO)C3O)OC(CO)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	6893.0	Semi standard non polar	33892256

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14130796

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 Lewis X antigen (HMDB0260416)

MOL for HMDB0260416 (Lewis X antigen)

3D MOL for HMDB0260416 (Lewis X antigen)

3D SDF for HMDB0260416 (Lewis X antigen)

3D-SDF for HMDB0260416 (Lewis X antigen)

PDB for HMDB0260416 (Lewis X antigen)

3D PDB for HMDB0260416 (Lewis X antigen)

SMILES for HMDB0260416 (Lewis X antigen)

INCHI for HMDB0260416 (Lewis X antigen)

Structure for HMDB0260416 (Lewis X antigen)

3D Structure for HMDB0260416 (Lewis X antigen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

NMR Spectra