Hmdb loader

Showing metabocard for Glucosaminylmuramyl-2-alanine-D-isoglutamine (HMDB0259500)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:05:57 UTC
Update Date2021-09-26 23:17:04 UTC
HMDB IDHMDB0259500
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlucosaminylmuramyl-2-alanine-D-isoglutamine
Description2-{[2-({2-[(3-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl)oxy]-1-hydroxypropylidene}amino)-1-hydroxypropylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on 2-{[2-({2-[(3-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl)oxy]-1-hydroxypropylidene}amino)-1-hydroxypropylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glucosaminylmuramyl-2-alanine-d-isoglutamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glucosaminylmuramyl-2-alanine-D-isoglutamine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259500 (Glucosaminylmuramyl-2-alanine-D-isoglutamine)


  Mrv1652309122100062D          

 45 46  0  0  0  0            999 V2000
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   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  2  0  0  0  0
  3  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
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 25 26  1  0  0  0  0
 21 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 30 37  1  0  0  0  0
 29 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 23 41  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259500 (Glucosaminylmuramyl-2-alanine-D-isoglutamine)

HMDB0259500
     RDKit          3D
Glucosaminylmuramyl-2-alanine-D-isoglutamine
 88 89  0  0  0  0  0  0  0  0999 V2000
   -4.6932   -4.6903    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -4.3640    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -5.1909    1.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -3.0776    1.7511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586   -2.7163    2.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304   -2.4518    4.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -3.3350    5.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -1.1919    4.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -0.1586    3.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886   -0.2149    3.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125    0.7579    2.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -0.2445    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -0.2248    1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    0.6190    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    0.0177   -1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.7541   -2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    0.1360   -3.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8648    0.0567   -3.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    2.2194   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326    2.5016   -2.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    2.8264   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    4.0267   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    1.8049    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    1.5264   -0.5737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -1.5106    2.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521   -1.6974    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -1.7000    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -3.0693    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -0.7119    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -0.1508   -0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -0.3386    0.3586 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    0.6462   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    2.0437    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    0.4730   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -0.4477   -0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    1.3032   -1.5225 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559    1.0578   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    2.2923   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    2.2440   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1794    2.1292   -2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4846    1.5755   -2.8193 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709    2.5223   -3.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834    0.4596   -2.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    0.5406   -3.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836   -0.2883   -2.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179   -3.7519   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505   -5.2960   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -5.1728    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344   -2.3967    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -3.5656    2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983   -2.6779    4.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -3.6281    4.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.7845    4.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1896   -0.1371    4.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -1.2061    3.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932    1.2600    3.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.5585    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    1.0606    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    0.6149   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -0.8480   -3.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    0.7551   -4.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537    0.5143   -4.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    2.7853   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    2.8366   -3.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    3.0512   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    4.2700    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    2.2582    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063    2.2185   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683    0.5386   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -1.3689    3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -1.5007    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -3.6367    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -3.6530    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -2.8890    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -0.7935    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    0.6851   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    2.1089    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    2.8024   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786    2.0934    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    2.0632   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6785    0.2962   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    2.6746   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947    3.1085   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0873    1.3768   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    3.1794   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2542    2.1811   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6562    0.5533   -2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1966   -0.8663   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 37 43  1  0
 43 44  2  0
 43 45  1  0
 25  5  1  0
 23 14  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 14 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  0
 39 85  1  0
 41 86  1  0
 41 87  1  0
 45 88  1  0
M  END
Download

3D SDF for HMDB0259500 (Glucosaminylmuramyl-2-alanine-D-isoglutamine)


  Mrv1652309122100062D          

 45 46  0  0  0  0            999 V2000
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   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  2  0  0  0  0
  3  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
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 25 26  1  0  0  0  0
 21 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 30 37  1  0  0  0  0
 29 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 23 41  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259500

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1OC1OC(CO)C(O)C(O)C1N)C(=O)NC(CCC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H43N5O15/c1-8(21(37)30-11(23(39)40)4-5-14(26)34)28-22(38)9(2)42-20-16(29-10(3)33)24(41)43-13(7-32)19(20)45-25-15(27)18(36)17(35)12(6-31)44-25/h8-9,11-13,15-20,24-25,31-32,35-36,41H,4-7,27H2,1-3H3,(H2,26,34)(H,28,38)(H,29,33)(H,30,37)(H,39,40)

> <INCHI_KEY>
MXMOFDISXOBSJM-UHFFFAOYSA-N

> <FORMULA>
C25H43N5O15

> <MOLECULAR_WEIGHT>
653.639

> <EXACT_MASS>
653.275565705

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.059212799950956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{2-[(3-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-acetamido-6-hydroxy-2-(hydroxymethyl)oxan-4-yl)oxy]propanamido}propanamido)-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.06

> <JCHEM_LOGP>
-8.906700238616098

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.445940892658491

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.329223904617728

> <JCHEM_PKA_STRONGEST_BASIC>
8.125528872495703

> <JCHEM_POLAR_SURFACE_AREA>
331.7799999999999

> <JCHEM_REFRACTIVITY>
143.6326

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{2-[(3-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-acetamido-6-hydroxy-2-(hydroxymethyl)oxan-4-yl)oxy]propanamido}propanamido)-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259500 (Glucosaminylmuramyl-2-alanine-D-isoglutamine)

HMDB0259500
     RDKit          3D
Glucosaminylmuramyl-2-alanine-D-isoglutamine
 88 89  0  0  0  0  0  0  0  0999 V2000
   -4.6932   -4.6903    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -4.3640    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -5.1909    1.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -3.0776    1.7511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586   -2.7163    2.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304   -2.4518    4.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -3.3350    5.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -1.1919    4.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -0.1586    3.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886   -0.2149    3.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125    0.7579    2.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -0.2445    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -0.2248    1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    0.6190    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    0.0177   -1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.7541   -2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    0.1360   -3.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8648    0.0567   -3.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    2.2194   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326    2.5016   -2.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    2.8264   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    4.0267   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    1.8049    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    1.5264   -0.5737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -1.5106    2.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521   -1.6974    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -1.7000    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -3.0693    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -0.7119    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -0.1508   -0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -0.3386    0.3586 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    0.6462   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    2.0437    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    0.4730   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -0.4477   -0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    1.3032   -1.5225 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559    1.0578   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    2.2923   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    2.2440   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1794    2.1292   -2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4846    1.5755   -2.8193 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709    2.5223   -3.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834    0.4596   -2.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    0.5406   -3.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836   -0.2883   -2.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179   -3.7519   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505   -5.2960   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -5.1728    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344   -2.3967    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -3.5656    2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983   -2.6779    4.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -3.6281    4.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.7845    4.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1896   -0.1371    4.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -1.2061    3.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932    1.2600    3.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.5585    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    1.0606    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    0.6149   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -0.8480   -3.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    0.7551   -4.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537    0.5143   -4.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    2.7853   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    2.8366   -3.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    3.0512   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    4.2700    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    2.2582    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063    2.2185   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683    0.5386   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -1.3689    3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -1.5007    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -3.6367    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -3.6530    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -2.8890    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -0.7935    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    0.6851   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    2.1089    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    2.8024   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786    2.0934    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    2.0632   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6785    0.2962   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    2.6746   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947    3.1085   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0873    1.3768   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    3.1794   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2542    2.1811   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6562    0.5533   -2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1966   -0.8663   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 37 43  1  0
 43 44  2  0
 43 45  1  0
 25  5  1  0
 23 14  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 14 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  0
 39 85  1  0
 41 86  1  0
 41 87  1  0
 45 88  1  0
M  END
Download

PDB for HMDB0259500 (Glucosaminylmuramyl-2-alanine-D-isoglutamine)

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       0.000 -16.940   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -5.335 -15.400   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667 -20.020   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000 -20.020   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.001 -17.710   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669 -15.400   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337 -15.400   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337 -10.780   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      10.669 -12.320   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.670 -17.710   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.669 -21.560   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0       8.002 -20.020   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.668 -22.330   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    2   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   42                                                  
CONECT   23   22   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31                                                            
CONECT   37   30                                                            
CONECT   38   29                                                            
CONECT   39   25   40                                                       
CONECT   40   39                                                            
CONECT   41   23                                                            
CONECT   42   22   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END
Download

3D PDB for HMDB0259500 (Glucosaminylmuramyl-2-alanine-D-isoglutamine)

COMPND    HMDB0259500
HETATM    1  C1  UNL     1      -4.693  -4.690   0.161  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.634  -4.364   1.134  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.748  -5.191   1.460  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.573  -3.078   1.751  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.559  -2.716   2.704  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.130  -2.452   4.097  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.544  -3.335   5.040  1.00  0.00           O  
HETATM    8  O3  UNL     1      -2.787  -1.192   4.514  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.284  -0.159   3.678  1.00  0.00           C  
HETATM   10  C6  UNL     1      -4.789  -0.215   3.649  1.00  0.00           C  
HETATM   11  O4  UNL     1      -5.413   0.758   2.929  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.620  -0.244   2.314  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.440  -0.225   1.261  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.177   0.619   0.191  1.00  0.00           C  
HETATM   15  O6  UNL     1      -3.202   0.018  -1.008  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.890   0.754  -2.080  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.495   0.136  -3.366  1.00  0.00           C  
HETATM   18  O7  UNL     1      -4.865   0.057  -3.291  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.104   2.219  -2.078  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.233   2.502  -2.884  1.00  0.00           O  
HETATM   21  C12 UNL     1      -3.397   2.826  -0.754  1.00  0.00           C  
HETATM   22  O9  UNL     1      -4.109   4.027  -0.847  1.00  0.00           O  
HETATM   23  C13 UNL     1      -4.153   1.805   0.131  1.00  0.00           C  
HETATM   24  N2  UNL     1      -5.351   1.526  -0.574  1.00  0.00           N  
HETATM   25  C14 UNL     1      -1.740  -1.511   2.291  1.00  0.00           C  
HETATM   26  O10 UNL     1      -1.152  -1.697   1.102  1.00  0.00           O  
HETATM   27  C15 UNL     1       0.247  -1.700   1.184  1.00  0.00           C  
HETATM   28  C16 UNL     1       0.815  -3.069   0.867  1.00  0.00           C  
HETATM   29  C17 UNL     1       0.824  -0.712   0.303  1.00  0.00           C  
HETATM   30  O11 UNL     1       0.078  -0.151  -0.549  1.00  0.00           O  
HETATM   31  N3  UNL     1       2.201  -0.339   0.359  1.00  0.00           N  
HETATM   32  C18 UNL     1       2.766   0.646  -0.528  1.00  0.00           C  
HETATM   33  C19 UNL     1       2.582   2.044   0.110  1.00  0.00           C  
HETATM   34  C20 UNL     1       4.217   0.473  -0.686  1.00  0.00           C  
HETATM   35  O12 UNL     1       4.799  -0.448  -0.053  1.00  0.00           O  
HETATM   36  N4  UNL     1       5.007   1.303  -1.523  1.00  0.00           N  
HETATM   37  C21 UNL     1       6.456   1.058  -1.579  1.00  0.00           C  
HETATM   38  C22 UNL     1       7.186   2.292  -1.201  1.00  0.00           C  
HETATM   39  C23 UNL     1       8.659   2.244  -1.251  1.00  0.00           C  
HETATM   40  C24 UNL     1       9.179   2.129  -2.626  1.00  0.00           C  
HETATM   41  N5  UNL     1      10.485   1.576  -2.819  1.00  0.00           N  
HETATM   42  O13 UNL     1       8.471   2.522  -3.585  1.00  0.00           O  
HETATM   43  C25 UNL     1       6.783   0.460  -2.862  1.00  0.00           C  
HETATM   44  O14 UNL     1       6.099   0.541  -3.902  1.00  0.00           O  
HETATM   45  O15 UNL     1       7.984  -0.288  -2.934  1.00  0.00           O  
HETATM   46  H1  UNL     1      -5.118  -3.752  -0.287  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.350  -5.296  -0.690  1.00  0.00           H  
HETATM   48  H3  UNL     1      -5.561  -5.173   0.687  1.00  0.00           H  
HETATM   49  H4  UNL     1      -4.334  -2.397   1.450  1.00  0.00           H  
HETATM   50  H5  UNL     1      -1.864  -3.566   2.811  1.00  0.00           H  
HETATM   51  H6  UNL     1      -4.198  -2.678   4.132  1.00  0.00           H  
HETATM   52  H7  UNL     1      -1.673  -3.628   4.642  1.00  0.00           H  
HETATM   53  H8  UNL     1      -3.000   0.784   4.183  1.00  0.00           H  
HETATM   54  H9  UNL     1      -5.190  -0.137   4.708  1.00  0.00           H  
HETATM   55  H10 UNL     1      -5.182  -1.206   3.307  1.00  0.00           H  
HETATM   56  H11 UNL     1      -6.093   1.260   3.448  1.00  0.00           H  
HETATM   57  H12 UNL     1      -1.849   0.558   2.267  1.00  0.00           H  
HETATM   58  H13 UNL     1      -2.180   1.061   0.399  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.778   0.615  -2.276  1.00  0.00           H  
HETATM   60  H15 UNL     1      -3.002  -0.848  -3.472  1.00  0.00           H  
HETATM   61  H16 UNL     1      -3.129   0.755  -4.237  1.00  0.00           H  
HETATM   62  H17 UNL     1      -5.254   0.514  -4.083  1.00  0.00           H  
HETATM   63  H18 UNL     1      -2.275   2.785  -2.574  1.00  0.00           H  
HETATM   64  H19 UNL     1      -3.998   2.837  -3.764  1.00  0.00           H  
HETATM   65  H20 UNL     1      -2.479   3.051  -0.173  1.00  0.00           H  
HETATM   66  H21 UNL     1      -4.494   4.270   0.030  1.00  0.00           H  
HETATM   67  H22 UNL     1      -4.337   2.258   1.114  1.00  0.00           H  
HETATM   68  H23 UNL     1      -6.106   2.218  -0.461  1.00  0.00           H  
HETATM   69  H24 UNL     1      -5.668   0.539  -0.547  1.00  0.00           H  
HETATM   70  H25 UNL     1      -1.017  -1.369   3.145  1.00  0.00           H  
HETATM   71  H26 UNL     1       0.512  -1.501   2.235  1.00  0.00           H  
HETATM   72  H27 UNL     1       0.235  -3.637   0.118  1.00  0.00           H  
HETATM   73  H28 UNL     1       0.986  -3.653   1.798  1.00  0.00           H  
HETATM   74  H29 UNL     1       1.820  -2.889   0.424  1.00  0.00           H  
HETATM   75  H30 UNL     1       2.814  -0.793   1.058  1.00  0.00           H  
HETATM   76  H31 UNL     1       2.179   0.685  -1.449  1.00  0.00           H  
HETATM   77  H32 UNL     1       3.331   2.109   0.921  1.00  0.00           H  
HETATM   78  H33 UNL     1       2.721   2.802  -0.671  1.00  0.00           H  
HETATM   79  H34 UNL     1       1.579   2.093   0.562  1.00  0.00           H  
HETATM   80  H35 UNL     1       4.581   2.063  -2.082  1.00  0.00           H  
HETATM   81  H36 UNL     1       6.678   0.296  -0.777  1.00  0.00           H  
HETATM   82  H37 UNL     1       6.853   2.675  -0.190  1.00  0.00           H  
HETATM   83  H38 UNL     1       6.795   3.108  -1.893  1.00  0.00           H  
HETATM   84  H39 UNL     1       9.087   1.377  -0.663  1.00  0.00           H  
HETATM   85  H40 UNL     1       9.095   3.179  -0.812  1.00  0.00           H  
HETATM   86  H41 UNL     1      11.254   2.181  -3.157  1.00  0.00           H  
HETATM   87  H42 UNL     1      10.656   0.553  -2.616  1.00  0.00           H  
HETATM   88  H43 UNL     1       8.197  -0.866  -2.144  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3    4
CONECT    4    5   49
CONECT    5    6   25   50
CONECT    6    7    8   51
CONECT    7   52
CONECT    8    9
CONECT    9   10   12   53
CONECT   10   11   54   55
CONECT   11   56
CONECT   12   13   25   57
CONECT   13   14
CONECT   14   15   23   58
CONECT   15   16
CONECT   16   17   19   59
CONECT   17   18   60   61
CONECT   18   62
CONECT   19   20   21   63
CONECT   20   64
CONECT   21   22   23   65
CONECT   22   66
CONECT   23   24   67
CONECT   24   68   69
CONECT   25   26   70
CONECT   26   27
CONECT   27   28   29   71
CONECT   28   72   73   74
CONECT   29   30   30   31
CONECT   31   32   75
CONECT   32   33   34   76
CONECT   33   77   78   79
CONECT   34   35   35   36
CONECT   36   37   80
CONECT   37   38   43   81
CONECT   38   39   82   83
CONECT   39   40   84   85
CONECT   40   41   42   42
CONECT   41   86   87
CONECT   43   44   44   45
CONECT   45   88
END
Download

SMILES for HMDB0259500 (Glucosaminylmuramyl-2-alanine-D-isoglutamine)

CC(NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1OC1OC(CO)C(O)C(O)C1N)C(=O)NC(CCC(N)=O)C(O)=O
Download

INCHI for HMDB0259500 (Glucosaminylmuramyl-2-alanine-D-isoglutamine)

InChI=1S/C25H43N5O15/c1-8(21(37)30-11(23(39)40)4-5-14(26)34)28-22(38)9(2)42-20-16(29-10(3)33)24(41)43-13(7-32)19(20)45-25-15(27)18(36)17(35)12(6-31)44-25/h8-9,11-13,15-20,24-25,31-32,35-36,41H,4-7,27H2,1-3H3,(H2,26,34)(H,28,38)(H,29,33)(H,30,37)(H,39,40)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-{[2-({2-[(3-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl)oxy]-1-hydroxypropylidene}amino)-1-hydroxypropylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoateGenerator
Chemical FormulaC25H43N5O15
Average Molecular Weight653.639
Monoisotopic Molecular Weight653.275565705
IUPAC Name2-(2-{2-[(3-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-acetamido-6-hydroxy-2-(hydroxymethyl)oxan-4-yl)oxy]propanamido}propanamido)-4-carbamoylbutanoic acid
Traditional Name2-(2-{2-[(3-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-acetamido-6-hydroxy-2-(hydroxymethyl)oxan-4-yl)oxy]propanamido}propanamido)-4-carbamoylbutanoic acid
CAS Registry NumberNot Available
SMILES
CC(NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1OC1OC(CO)C(O)C(O)C1N)C(=O)NC(CCC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C25H43N5O15/c1-8(21(37)30-11(23(39)40)4-5-14(26)34)28-22(38)9(2)42-20-16(29-10(3)33)24(41)43-13(7-32)19(20)45-25-15(27)18(36)17(35)12(6-31)44-25/h8-9,11-13,15-20,24-25,31-32,35-36,41H,4-7,27H2,1-3H3,(H2,26,34)(H,28,38)(H,29,33)(H,30,37)(H,39,40)
InChI KeyMXMOFDISXOBSJM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Aminoglycoside core
  • Saccharolipid
  • N-acyl-alpha-hexosamine
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • O-glycosyl compound
  • Disaccharide
  • Glycosyl compound
  • Alpha-amino acid or derivatives
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Amino saccharide
  • Fatty acid
  • Fatty acyl
  • Oxane
  • Hemiacetal
  • Secondary alcohol
  • Amino acid
  • Amino acid or derivatives
  • 1,2-aminoalcohol
  • Acetal
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Alcohol
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-3.1ALOGPS
logP-8.9ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)8.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area331.78 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity143.63 m³·mol⁻¹ChemAxon
Polarizability63.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+239.62430932474
DeepCCS[M-H]-237.22830932474
DeepCCS[M-2H]-270.13530932474
DeepCCS[M+Na]+245.89230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Glucosaminylmuramyl-2-alanine-D-isoglutamineCC(NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1OC1OC(CO)C(O)C(O)C1N)C(=O)NC(CCC(N)=O)C(O)=O4525.1Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamineCC(NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1OC1OC(CO)C(O)C(O)C1N)C(=O)NC(CCC(N)=O)C(O)=O3990.6Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamineCC(NC(=O)C(C)OC1C(NC(C)=O)C(O)OC(CO)C1OC1OC(CO)C(O)C(O)C1N)C(=O)NC(CCC(N)=O)C(O)=O5501.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glucosaminylmuramyl-2-alanine-D-isoglutamine,1TMS,isomer #3CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5201.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,1TMS,isomer #3CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4675.9Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,1TMS,isomer #3CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O10569.0Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #11CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5097.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #11CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4705.3Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #11CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9846.5Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #12CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5113.5Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #12CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4649.3Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #12CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9788.2Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #13CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5076.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #13CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4667.4Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #13CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9714.5Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #15CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5150.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #15CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4734.7Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #15CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9538.5Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #17CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C5016.4Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #17CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C4678.7Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #17CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C9826.2Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #2CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5035.5Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #2CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4645.1Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #2CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9726.7Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #20CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5117.2Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #20CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4654.4Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #20CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9795.6Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #21CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5095.9Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #21CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4669.8Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #21CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9716.6Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #22CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C5037.9Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #22CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4680.5Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #22CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C9846.7Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #23CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5141.8Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #23CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4738.5Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #23CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9535.5Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #24CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O5148.6Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #24CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O4778.6Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #24CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O9625.9Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #1CC(=O)NC1C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4913.5Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #1CC(=O)NC1C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4655.4Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #1CC(=O)NC1C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9164.9Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #10CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4935.4Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #10CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4602.5Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #10CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9098.7Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #100CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C4964.8Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #100CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C4777.5Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #100CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C8924.3Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #103CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C4876.2Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #103CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C4720.3Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #103CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C9266.7Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #104CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O5083.4Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #104CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O4829.1Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #104CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O8711.1Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #106CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N([Si](C)(C)C)[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5137.9Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #106CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N([Si](C)(C)C)[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4811.8Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #106CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N([Si](C)(C)C)[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O8929.4Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #11CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4907.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #11CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4628.9Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #11CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9027.8Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #112CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O5140.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #112CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O4858.9Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #112CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O9050.0Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #12CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4863.7Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #12CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4633.9Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #12CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C9152.2Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #13CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4966.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #13CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4709.0Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #13CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O8730.0Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #14CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O4962.6Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #14CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O4749.7Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #14CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O8784.5Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #17CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C4881.9Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #17CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C4671.4Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #17CC(=O)NC1C(O[Si](C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C9126.5Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #2CC(=O)NC1C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4910.2Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #2CC(=O)NC1C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4599.2Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #2CC(=O)NC1C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9094.6Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #3CC(=O)NC1C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4860.5Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #3CC(=O)NC1C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4622.8Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #3CC(=O)NC1C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9028.4Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #48CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5008.3Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #48CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4658.1Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #48CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9222.0Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #49CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4987.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #49CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4681.6Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #49CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9151.5Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #5CC(=O)NC1C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4946.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #5CC(=O)NC1C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4701.1Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #5CC(=O)NC1C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O8729.2Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #50CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4934.1Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #50CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4687.7Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #50CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C9273.4Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #51CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5041.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #51CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4761.1Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #51CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O8895.3Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #52CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O5041.4Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #52CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O4805.5Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #52CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O8954.4Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #56CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4976.3Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #56CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4635.9Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #56CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9100.3Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #57CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4930.2Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #57CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4630.7Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #57CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C9205.3Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #58CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5053.5Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #58CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4718.6Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #58CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O8801.2Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #59CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O5051.7Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #59CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O4749.7Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #59CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O8875.3Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #60CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C4923.3Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #60CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C4651.2Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #60CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C9167.1Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #62CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C4956.8Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #62CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C4671.3Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #62CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C9179.3Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #63CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4887.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #63CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4657.8Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #63CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C9137.6Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #64CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5021.5Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #64CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4710.2Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #64CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O8751.2Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #65CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O5007.2Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #65CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O4779.4Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #65CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O8796.7Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #66CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C4889.1Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #66CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C4670.2Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #66CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C9097.8Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #68CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C4920.4Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #68CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C4692.4Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #68CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C9109.6Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #69CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4978.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #69CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4732.8Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #69CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C8881.0Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #7CC(=O)N(C1C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C4865.8Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #7CC(=O)N(C1C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C4639.2Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #7CC(=O)N(C1C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C9128.9Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #71CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C4845.1Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #71CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C4677.4Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #71CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C9217.4Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #74CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O5091.7Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #74CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O4826.3Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #74CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O8713.9Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #75CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C4946.8Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #75CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C4749.9Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #75CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C8838.2Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #76CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N([Si](C)(C)C)[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5126.2Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #76CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N([Si](C)(C)C)[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4819.1Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #76CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N([Si](C)(C)C)[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O8936.2Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #78CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C4979.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #78CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C4768.4Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #78CC(=O)NC1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C8867.4Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #79CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C4956.3Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #79CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C4788.6Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #79CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C8892.4Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #84CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C4848.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #84CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C4715.2Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #84CC(=O)N(C1C(O)OC(CO[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C9205.0Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #86CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4982.5Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #86CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4641.9Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #86CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9097.2Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #87CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4936.6Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #87CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4635.4Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #87CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C9211.4Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #88CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5047.7Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #88CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4718.1Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #88CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O8814.0Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #89CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O5056.9Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #89CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O4753.6Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #89CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O8883.3Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #93CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4915.9Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #93CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4663.5Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #93CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C9139.2Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #94CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5031.8Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #94CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4709.6Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #94CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O8740.7Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #95CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O5023.9Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #95CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O4784.1Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #95CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O8799.1Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #99CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4972.2Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #99CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C4737.3Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #99CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2N[Si](C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C8878.2Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,1TBDMS,isomer #3CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5384.5Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,1TBDMS,isomer #3CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O4902.7Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,1TBDMS,isomer #3CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O10214.8Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #11CC(=O)NC1C(O)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5468.5Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #11CC(=O)NC1C(O)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5093.6Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #11CC(=O)NC1C(O)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9367.5Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #12CC(=O)NC1C(O)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5488.9Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #12CC(=O)NC1C(O)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5023.1Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #12CC(=O)NC1C(O)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9288.6Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #13CC(=O)NC1C(O)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5447.3Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #13CC(=O)NC1C(O)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5031.5Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #13CC(=O)NC1C(O)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9221.7Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #15CC(=O)NC1C(O)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C(C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5499.7Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #15CC(=O)NC1C(O)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C(C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5098.1Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #15CC(=O)NC1C(O)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2N[Si](C)(C)C(C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O8978.3Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #17CC(=O)N(C1C(O)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C5422.4Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #17CC(=O)N(C1C(O)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C5028.8Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #17CC(=O)N(C1C(O)OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C9292.8Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #2CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5440.1Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #2CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5011.5Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #2CC(=O)NC1C(O[Si](C)(C)C(C)(C)C)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9240.1Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #20CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5479.3Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #20CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5030.3Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #20CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9294.3Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #21CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5460.6Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #21CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5036.9Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #21CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9223.1Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #22CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C5422.6Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #22CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C5055.2Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #22CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C9316.7Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #23CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N[Si](C)(C)C(C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5483.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #23CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N[Si](C)(C)C(C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5100.4Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #23CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N[Si](C)(C)C(C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O8974.2Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #24CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O5511.8Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #24CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O5125.6Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #24CC(=O)NC1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O8990.5Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #25CC(=O)N(C1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C5411.7Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #25CC(=O)N(C1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C5045.7Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #25CC(=O)N(C1C(O)OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2N)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C9308.4Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #36CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2N[Si](C)(C)C(C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5501.4Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #36CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2N[Si](C)(C)C(C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5035.3Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #36CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2N[Si](C)(C)C(C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O8822.7Standard polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #48CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5608.0Semi standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #48CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O5092.5Standard non polar33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #48CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O9010.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_1_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_1_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_1_11) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_2_18) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_2_19) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_2_25) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucosaminylmuramyl-2-alanine-D-isoglutamine GC-MS (TMS_2_26) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]