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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:05:57 UTC

Update Date

2021-09-26 23:17:04 UTC

HMDB ID

HMDB0259500

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glucosaminylmuramyl-2-alanine-D-isoglutamine

Description

Glucosaminylmuramyl-2-alanine-D-isoglutamine 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 Glucosaminylmuramyl-2-alanine-D-isoglutamine. 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

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


  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
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    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
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  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END

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
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M  END


  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
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   -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

$$$$

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
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 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
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 12 25  1  0
 25 26  1  0
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 29 30  2  0
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 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
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 39 40  1  0
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 40 42  2  0
 37 43  1  0
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 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
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 17 60  1  0
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 36 80  1  0
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 41 86  1  0
 41 87  1  0
 45 88  1  0
M  END

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

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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
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)butanoate	HMDB

Chemical Formula

C₂₅H₄₃N₅O₁₅

Average Molecular Weight

653.639

Monoisotopic Molecular Weight

653.275565705

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

MXMOFDISXOBSJM-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3.1	ALOGPS
logP	-8.9	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	8.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	331.78 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	143.63 m³·mol⁻¹	ChemAxon
Polarizability	63.06 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	239.624	30932474
DeepCCS	[M-H]-	237.228	30932474
DeepCCS	[M-2H]-	270.135	30932474
DeepCCS	[M+Na]+	245.892	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.27 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3253 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.27 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	687.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	213.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	61.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	358.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	338.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1098.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	704.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	104.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	959.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	271.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	374.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	536.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	695.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	602.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
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	4525.1	Standard polar	33892256
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	3990.6	Standard non polar	33892256
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	5501.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucosaminylmuramyl-2-alanine-D-isoglutamine,1TMS,isomer #3	CC(=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	5201.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,1TMS,isomer #3	CC(=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	4675.9	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,1TMS,isomer #3	CC(=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	10569.0	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #11	CC(=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	5097.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #11	CC(=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	4705.3	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #11	CC(=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	9846.5	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #12	CC(=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	5113.5	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #12	CC(=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	4649.3	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #12	CC(=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	9788.2	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #13	CC(=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	5076.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #13	CC(=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	4667.4	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #13	CC(=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	9714.5	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #15	CC(=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	5150.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #15	CC(=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	4734.7	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #15	CC(=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	9538.5	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #17	CC(=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	5016.4	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #17	CC(=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	4678.7	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #17	CC(=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	9826.2	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #2	CC(=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	5035.5	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #2	CC(=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	4645.1	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #2	CC(=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	9726.7	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #20	CC(=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	5117.2	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #20	CC(=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	4654.4	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #20	CC(=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	9795.6	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #21	CC(=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	5095.9	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #21	CC(=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	4669.8	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #21	CC(=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	9716.6	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #22	CC(=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)C	5037.9	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #22	CC(=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)C	4680.5	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #22	CC(=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)C	9846.7	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #23	CC(=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	5141.8	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #23	CC(=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	4738.5	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #23	CC(=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	9535.5	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #24	CC(=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	5148.6	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #24	CC(=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	4778.6	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TMS,isomer #24	CC(=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	9625.9	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #1	CC(=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)O	4913.5	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #1	CC(=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)O	4655.4	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #1	CC(=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)O	9164.9	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #10	CC(=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)O	4935.4	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #10	CC(=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)O	4602.5	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #10	CC(=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)O	9098.7	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #100	CC(=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)C	4964.8	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #100	CC(=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)C	4777.5	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #100	CC(=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)C	8924.3	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #103	CC(=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)C	4876.2	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #103	CC(=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)C	4720.3	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #103	CC(=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)C	9266.7	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #104	CC(=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)O	5083.4	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #104	CC(=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)O	4829.1	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #104	CC(=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)O	8711.1	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #106	CC(=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)O	5137.9	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #106	CC(=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)O	4811.8	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #106	CC(=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)O	8929.4	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #11	CC(=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)O	4907.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #11	CC(=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)O	4628.9	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #11	CC(=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)O	9027.8	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #112	CC(=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)O	5140.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #112	CC(=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)O	4858.9	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #112	CC(=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)O	9050.0	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #12	CC(=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)C	4863.7	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #12	CC(=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)C	4633.9	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #12	CC(=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)C	9152.2	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #13	CC(=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)O	4966.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #13	CC(=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)O	4709.0	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #13	CC(=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)O	8730.0	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #14	CC(=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)O	4962.6	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #14	CC(=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)O	4749.7	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #14	CC(=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)O	8784.5	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #17	CC(=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)C	4881.9	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #17	CC(=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)C	4671.4	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #17	CC(=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)C	9126.5	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #2	CC(=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)O	4910.2	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #2	CC(=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)O	4599.2	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #2	CC(=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)O	9094.6	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #3	CC(=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)O	4860.5	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #3	CC(=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)O	4622.8	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #3	CC(=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)O	9028.4	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #48	CC(=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)O	5008.3	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #48	CC(=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)O	4658.1	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #48	CC(=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)O	9222.0	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #49	CC(=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)O	4987.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #49	CC(=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)O	4681.6	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #49	CC(=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)O	9151.5	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #5	CC(=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)O	4946.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #5	CC(=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)O	4701.1	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #5	CC(=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)O	8729.2	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #50	CC(=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)C	4934.1	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #50	CC(=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)C	4687.7	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #50	CC(=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)C	9273.4	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #51	CC(=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)O	5041.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #51	CC(=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)O	4761.1	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #51	CC(=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)O	8895.3	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #52	CC(=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)O	5041.4	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #52	CC(=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)O	4805.5	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #52	CC(=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)O	8954.4	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #56	CC(=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)O	4976.3	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #56	CC(=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)O	4635.9	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #56	CC(=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)O	9100.3	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #57	CC(=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)C	4930.2	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #57	CC(=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)C	4630.7	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #57	CC(=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)C	9205.3	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #58	CC(=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)O	5053.5	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #58	CC(=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)O	4718.6	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #58	CC(=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)O	8801.2	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #59	CC(=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)O	5051.7	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #59	CC(=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)O	4749.7	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #59	CC(=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)O	8875.3	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #60	CC(=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)C	4923.3	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #60	CC(=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)C	4651.2	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #60	CC(=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)C	9167.1	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #62	CC(=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)C	4956.8	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #62	CC(=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)C	4671.3	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #62	CC(=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)C	9179.3	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #63	CC(=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)C	4887.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #63	CC(=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)C	4657.8	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #63	CC(=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)C	9137.6	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #64	CC(=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)O	5021.5	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #64	CC(=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)O	4710.2	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #64	CC(=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)O	8751.2	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #65	CC(=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)O	5007.2	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #65	CC(=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)O	4779.4	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #65	CC(=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)O	8796.7	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #66	CC(=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)C	4889.1	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #66	CC(=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)C	4670.2	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #66	CC(=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)C	9097.8	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #68	CC(=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)C	4920.4	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #68	CC(=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)C	4692.4	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #68	CC(=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)C	9109.6	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #69	CC(=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)C	4978.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #69	CC(=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)C	4732.8	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #69	CC(=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)C	8881.0	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #7	CC(=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)C	4865.8	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #7	CC(=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)C	4639.2	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #7	CC(=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)C	9128.9	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #71	CC(=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)C	4845.1	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #71	CC(=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)C	4677.4	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #71	CC(=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)C	9217.4	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #74	CC(=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)O	5091.7	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #74	CC(=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)O	4826.3	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #74	CC(=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)O	8713.9	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #75	CC(=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)C	4946.8	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #75	CC(=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)C	4749.9	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #75	CC(=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)C	8838.2	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #76	CC(=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)O	5126.2	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #76	CC(=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)O	4819.1	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #76	CC(=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)O	8936.2	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #78	CC(=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)C	4979.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #78	CC(=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)C	4768.4	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #78	CC(=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)C	8867.4	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #79	CC(=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)C	4956.3	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #79	CC(=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)C	4788.6	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #79	CC(=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)C	8892.4	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #84	CC(=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)C	4848.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #84	CC(=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)C	4715.2	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #84	CC(=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)C	9205.0	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #86	CC(=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)O	4982.5	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #86	CC(=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)O	4641.9	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #86	CC(=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)O	9097.2	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #87	CC(=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)C	4936.6	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #87	CC(=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)C	4635.4	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #87	CC(=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)C	9211.4	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #88	CC(=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)O	5047.7	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #88	CC(=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)O	4718.1	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #88	CC(=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)O	8814.0	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #89	CC(=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)O	5056.9	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #89	CC(=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)O	4753.6	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #89	CC(=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)O	8883.3	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #93	CC(=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)C	4915.9	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #93	CC(=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)C	4663.5	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #93	CC(=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)C	9139.2	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #94	CC(=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)O	5031.8	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #94	CC(=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)O	4709.6	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #94	CC(=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)O	8740.7	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #95	CC(=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)O	5023.9	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #95	CC(=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)O	4784.1	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #95	CC(=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)O	8799.1	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #99	CC(=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)C	4972.2	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #99	CC(=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)C	4737.3	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,3TMS,isomer #99	CC(=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)C	8878.2	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,1TBDMS,isomer #3	CC(=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	5384.5	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,1TBDMS,isomer #3	CC(=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	4902.7	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,1TBDMS,isomer #3	CC(=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	10214.8	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #11	CC(=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)O	5468.5	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #11	CC(=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)O	5093.6	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #11	CC(=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)O	9367.5	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #12	CC(=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)O	5488.9	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #12	CC(=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)O	5023.1	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #12	CC(=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)O	9288.6	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #13	CC(=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)O	5447.3	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #13	CC(=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)O	5031.5	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #13	CC(=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)O	9221.7	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #15	CC(=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)O	5499.7	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #15	CC(=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)O	5098.1	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #15	CC(=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)O	8978.3	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #17	CC(=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)C	5422.4	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #17	CC(=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)C	5028.8	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #17	CC(=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)C	9292.8	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #2	CC(=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)O	5440.1	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #2	CC(=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)O	5011.5	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #2	CC(=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)O	9240.1	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #20	CC(=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)O	5479.3	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #20	CC(=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)O	5030.3	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #20	CC(=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)O	9294.3	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #21	CC(=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)O	5460.6	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #21	CC(=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)O	5036.9	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #21	CC(=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)O	9223.1	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #22	CC(=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)C	5422.6	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #22	CC(=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)C	5055.2	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #22	CC(=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)C	9316.7	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #23	CC(=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)O	5483.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #23	CC(=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)O	5100.4	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #23	CC(=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)O	8974.2	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #24	CC(=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)O	5511.8	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #24	CC(=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)O	5125.6	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #24	CC(=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)O	8990.5	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #25	CC(=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)C	5411.7	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #25	CC(=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)C	5045.7	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #25	CC(=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)C	9308.4	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #36	CC(=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)O	5501.4	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #36	CC(=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)O	5035.3	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #36	CC(=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)O	8822.7	Standard polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #48	CC(=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)O	5608.0	Semi standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #48	CC(=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)O	5092.5	Standard non polar	33892256
Glucosaminylmuramyl-2-alanine-D-isoglutamine,2TBDMS,isomer #48	CC(=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)O	9010.5	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78299076

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized