MiMeDB: Showing metabocard for 1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide (MMDBc0031529)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:37:55 UTC

Update Date

2022-08-31 18:12:48 UTC

Metabolite ID

MMDBc0031529

Metabolite Identification

Common Name

1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide

Description

1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide is an intermediate in peptidoglycan synthesis and turnover. Peptidoglycan can be described as a fisherman's net that encloses bacteria. The mesh of the net is made of two segments of parallel, somewhat inextensible glycan threads, held together by two small elastic peptide crosslinks allowing the net to expand or shrink. The glycan moiety of the peptidoglycan is very uniform among all bacteria, and is made up of alternating Œ≤-1,4-linked N-acetylglucosamine and N-acetyl muramate residues, with an average chain lengthof 10 to 65 disaccharide units (depending on the organism). The peptidoglycan synthesis pathway starts in the cytoplasm, where in six steps the peptidoglycan precursor a UDP-N-acetylmuramoyl-pentapeptide is synthesized. This precursor is then attached to the memberane acceptor all-trans-undecaprenyl phosphate, generating a N-acetylmuramoyl-pentapeptide-diphosphoundecaprenol, also known as lipid I. Another transferase then adds UDP-N-acetyl-Œ±-D-glucosamine, yielding the complete monomeric unit a lipid II, also known as lipid II. This final lipid intermediate is transferred by an as yet unknown mechanism through the membrane. The peptidoglycan monomers are then polymerized on the outside surface by glycosyltransferases, which form the linear glycan chains, and transpeptidases, which catalyze the formation of peptide crosslinks. Peptide crosslinks form between different parts of the peptides depending on the organism. For example, in Mycobacteria and in E. coli most links form between the carboxyl group of the penultimate D-alanine (residue 4) of one peptide to the amino group at the D-center of meso-diaminopimelate (residue 3) of an adjacent peptide of a second glycan chain (as in E. coli). The crosslinking reaction is catalyzed by transpeptidases and involves the cleavage of the D-alanyl-D-alanine bond of the donor peptide, providing the energy to drive the reaction. As a result, the peptides in the peptidoglycan polymers are one or two amino acids shorter than the peptides in the monomers.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218032D          

 60 60  0  0  0  0            999 V2000
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335   -3.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335   -3.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  6  0  0  0
 13  2  1  0  0  0  0
 14  3  1  1  0  0  0
 15  4  1  4  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 10  1  6  0  0  0
 21  9  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 13  1  0  0  0  0
 29 16  1  0  0  0  0
 30 16  1  0  0  0  0
 31 12  1  0  0  0  0
 31 25  2  0  0  0  0
 32 13  1  4  0  0  0
 32 26  2  0  0  0  0
 33 15  2  0  0  0  0
 19 33  1  1  0  0  0
 18 34  1  6  0  0  0
 34 24  2  0  0  0  0
 17 35  1  1  0  0  0
 35 27  2  0  0  0  0
 36 10  1  0  0  0  0
 37 15  1  0  0  0  0
 38 21  2  0  0  0  0
 39 21  1  0  0  0  0
 22 40  1  1  0  0  0
 24 41  1  4  0  0  0
 25 42  1  4  0  0  0
 43 26  1  0  0  0  0
 27 44  1  4  0  0  0
 45 28  2  0  0  0  0
 46 28  1  0  0  0  0
 47 29  2  0  0  0  0
 48 29  1  0  0  0  0
 49 11  1  0  0  0  0
 49 20  1  0  0  0  0
 50 14  1  0  0  0  0
 23 50  1  6  0  0  0
 12 51  1  1  0  0  0
 52 13  1  0  0  0  0
 14 53  1  6  0  0  0
 54 16  1  0  0  0  0
 17 55  1  1  0  0  0
 18 56  1  6  0  0  0
 19 57  1  6  0  0  0
 20 58  1  1  0  0  0
 22 59  1  6  0  0  0
 23 60  1  1  0  0  0
M  END


  Mrv0541 08141218032D          

 60 60  0  0  0  0            999 V2000
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335   -3.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335   -3.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  6  0  0  0
 13  2  1  0  0  0  0
 14  3  1  1  0  0  0
 15  4  1  4  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 10  1  6  0  0  0
 21  9  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 13  1  0  0  0  0
 29 16  1  0  0  0  0
 30 16  1  0  0  0  0
 31 12  1  0  0  0  0
 31 25  2  0  0  0  0
 32 13  1  4  0  0  0
 32 26  2  0  0  0  0
 33 15  2  0  0  0  0
 19 33  1  1  0  0  0
 18 34  1  6  0  0  0
 34 24  2  0  0  0  0
 17 35  1  1  0  0  0
 35 27  2  0  0  0  0
 36 10  1  0  0  0  0
 37 15  1  0  0  0  0
 38 21  2  0  0  0  0
 39 21  1  0  0  0  0
 22 40  1  1  0  0  0
 24 41  1  4  0  0  0
 25 42  1  4  0  0  0
 43 26  1  0  0  0  0
 27 44  1  4  0  0  0
 45 28  2  0  0  0  0
 46 28  1  0  0  0  0
 47 29  2  0  0  0  0
 48 29  1  0  0  0  0
 49 11  1  0  0  0  0
 49 20  1  0  0  0  0
 50 14  1  0  0  0  0
 23 50  1  6  0  0  0
 12 51  1  1  0  0  0
 52 13  1  0  0  0  0
 14 53  1  6  0  0  0
 54 16  1  0  0  0  0
 17 55  1  1  0  0  0
 18 56  1  6  0  0  0
 19 57  1  6  0  0  0
 20 58  1  1  0  0  0
 22 59  1  6  0  0  0
 23 60  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031529

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(N)(CCC[C@]([H])(N=C(O)[C@@]([H])(CCC(O)=O)N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC[C@]1([H])N=C(C)O)C(O)=NC([H])(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H48N6O15/c1-12(31-25(42)14(3)50-23-19(33-15(4)37)11-49-20(10-36)22(23)40)24(41)34-18(8-9-21(38)39)27(44)35-17(7-5-6-16(30)29(47)48)26(43)32-13(2)28(45)46/h12-14,16-20,22-23,36,40H,5-11,30H2,1-4H3,(H,31,42)(H,32,43)(H,33,37)(H,34,41)(H,35,44)(H,38,39)(H,45,46)(H,47,48)/t12-,13?,14+,16?,17-,18+,19-,20+,22+,23+/m0/s1

> <INCHI_KEY>
OUWAMZWZTFUVMV-NPLPHQDTSA-N

> <FORMULA>
C29H48N6O15

> <MOLECULAR_WEIGHT>
720.7226

> <EXACT_MASS>
720.317764896

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
71.1916322732477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-2-amino-6-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5S)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}-6-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]hexanoic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-3.420156815412336

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4761774842853006

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7405056216922095

> <JCHEM_PKA_STRONGEST_BASIC>
9.526857846274297

> <JCHEM_POLAR_SURFACE_AREA>
359.79

> <JCHEM_REFRACTIVITY>
167.05510000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-2-amino-6-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5S)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}-6-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    6    7                                                       
CONECT    6    5   16                                                       
CONECT    7    5   17                                                       
CONECT    8    9   18                                                       
CONECT    9    8   21                                                       
CONECT   10   20   36                                                       
CONECT   11   19   49                                                       
CONECT   12    1   24   31   51                                             
CONECT   13    2   28   32   52                                             
CONECT   14    3   25   50   53                                             
CONECT   15    4   33   37                                                  
CONECT   16    6   29   30   54                                             
CONECT   17    7   26   35   55                                             
CONECT   18    8   27   34   56                                             
CONECT   19   11   23   33   57                                             
CONECT   20   10   22   49   58                                             
CONECT   21    9   38   39                                                  
CONECT   22   20   23   40   59                                             
CONECT   23   19   22   50   60                                             
CONECT   24   12   34   41                                                  
CONECT   25   14   31   42                                                  
CONECT   26   17   32   43                                                  
CONECT   27   18   35   44                                                  
CONECT   28   13   45   46                                                  
CONECT   29   16   47   48                                                  
CONECT   30   16                                                            
CONECT   31   12   25                                                       
CONECT   32   13   26                                                       
CONECT   33   15   19                                                       
CONECT   34   18   24                                                       
CONECT   35   17   27                                                       
CONECT   36   10                                                            
CONECT   37   15                                                            
CONECT   38   21                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   29                                                            
CONECT   49   11   20                                                       
CONECT   50   14   23                                                       
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

Synonyms

Not Available

Molecular Formula

C₂₉H₄₈N₆O₁₅

Average Mass

720.7226

Monoisotopic Mass

720.317764896

IUPAC Name

(6S)-2-amino-6-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5S)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}-6-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]hexanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(N)(CCC[C@]([H])(N=C(O)[C@@]([H])(CCC(O)=O)N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC[C@]1([H])N=C(C)O)C(O)=NC([H])(C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C29H48N6O15/c1-12(31-25(42)14(3)50-23-19(33-15(4)37)11-49-20(10-36)22(23)40)24(41)34-18(8-9-21(38)39)27(44)35-17(7-5-6-16(30)29(47)48)26(43)32-13(2)28(45)46/h12-14,16-20,22-23,36,40H,5-11,30H2,1-4H3,(H,31,42)(H,32,43)(H,33,37)(H,34,41)(H,35,44)(H,38,39)(H,45,46)(H,47,48)/t12-,13?,14+,16?,17-,18+,19-,20+,22+,23+/m0/s1

InChI Key

OUWAMZWZTFUVMV-NPLPHQDTSA-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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alanine or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Monosaccharide
Oxane
Amino acid or derivatives
Amino acid
Secondary alcohol
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
Organic oxide
Primary aliphatic amine
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Alcohol
Primary alcohol
Primary amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	359.79 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	167.06 m³·mol⁻¹	ChemAxon
Polarizability	71.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_52) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0w29-2024609600-5c06d74269d2175108e8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w2i-5169204100-4047e1d075d03de181e6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gw3-9758410000-e8e478de24b750f6f262	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0400-2010129400-188601d3d46bca2c6f7f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-4051329500-eedef7ae7b54f205361f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zg0-9161011000-cb1c1116bf3a10740b7b	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	699.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	563.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	190.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	344.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	363.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	200.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	675.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	871.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (retained)	2025-10-23	379.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	161.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	486.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	180.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	72.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (retained)	2025-10-23	555.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	440.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	85.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	352.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	928.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	733.0

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_1	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	491.283
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_2	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	1875.23
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_3	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	805.366
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_4	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1300.44
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_5	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	719.769
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_6	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	2435.96
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_7	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1891.02
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_8	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1798.34
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_9	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	2590.51
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_10	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	2886.46
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_11	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	2554.8
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_12	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2558.1
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_13	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	3525.17
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_14	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	2919.59
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_15	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2121.47
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_16	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2220.2
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_17	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	2113.17
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_18	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	701.503
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_19	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2491.78
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_20	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	3230.14
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_21	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1753.01
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_22	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	2274.21
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_23	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	2850.59
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_24	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	2084.76
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_25	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1550.17
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_26	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1761.1
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_27	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	1774.44
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_28	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1631.57
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_29	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	2798.32
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_30	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	1449.55
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_31	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1288.15
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_32	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1227.48
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_33	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	2359.32
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_34	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1965.63
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_35	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	2711.5
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_36	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1580.5
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_37	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	655.955
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_38	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	2932.69
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_39	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2682.2
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_40	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	2079.09
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_41	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	937.575
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_42	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	3161.97
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_43	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2245.12
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_44	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1662.97
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_45	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	3538.24
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_46	CC(=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	2634.59
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_47	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	1597.37
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_48	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	1932.53
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_49	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1895.0
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_50	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	2769.5
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_51	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	2029.9
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_52	CC(=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	928.17
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_53	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	1289.81
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_54	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	2979.76
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_55	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	1650.02
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_56	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	1903.48
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_57	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	2234.62
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_58	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1254.4
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_59	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1635.85
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_60	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1079.8
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_61	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	381.466
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_62	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2290.44
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_63	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-24	718.902
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_64	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	2152.59
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_65	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	1579.8
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_66	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	1286.33
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_67	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NC(C)C(=O)O	standard non polar	2025-10-24	2818.34
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_1	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	3472.45
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_2	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	1024.07
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_3	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	1129.9
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_4	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	2918.06
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_5	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	2605.53
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_6	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	2314.88
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_7	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	1829.78
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_8	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	3095.62
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_9	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C	standard polar	2025-10-24	2249.02
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_10	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	1998.06
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_11	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	2790.3
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_12	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	3338.07
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_13	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	1544.64
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_14	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	1412.29
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_15	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1731.99
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_16	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2509.65
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_17	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	745.007
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_18	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	2314.76
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_19	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	3287.94
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_20	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2465.62
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_21	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	2345.0
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_22	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	4870.05
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_23	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	2481.72
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_24	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	-155.887
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_25	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	2974.39
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_26	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	2699.14
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_27	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	1913.12
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_28	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	1761.03
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_29	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C	standard polar	2025-10-24	1740.09
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_30	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	2626.61
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_31	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2490.73
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_32	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	2482.75
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_33	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	2688.75
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_34	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	503.591
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_35	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	1883.31
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_36	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2263.56
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_37	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2909.74
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_38	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	1423.62
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_39	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	3067.82
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_40	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	746.263
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_41	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	1680.03
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_42	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	2623.82
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_43	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1890.64
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_44	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	3398.97
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_45	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	1573.14
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_46	CC(=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	1050.36
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_47	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	2095.7
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_48	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	2263.42
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_49	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	600.554
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_50	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C	standard polar	2025-10-24	2745.61
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_51	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	1835.43
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_52	CC(=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	1410.09
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_53	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	3109.21
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_54	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	1089.63
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_55	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C	standard polar	2025-10-24	3371.42
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_56	CC(O)=N[C@H]1CO[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	2614.41
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_57	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	2569.04
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_58	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1932.51
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_59	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2887.38
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_60	CC(=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	1874.43
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_61	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	2843.95
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_62	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O)C(=NC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	3430.43
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_63	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-24	3095.81
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_64	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O[Si](C)(C)C	standard polar	2025-10-24	2988.09
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_65	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(O)=NC(C)C(=O)O[Si](C)(C)C	standard polar	2025-10-24	1616.14
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_66	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	1563.44
Gas Chromatography	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide_TMS_67	CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NC(C)C(=O)O	standard polar	2025-10-24	1232.36

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
D-Alanine Metabolism

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018939	1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide	D-Alanine	Murein tetrapeptide carboxypeptidase	Peptide hydrolysis	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

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

45479476

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for 1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide (MMDBc0031529)

MOL for #<Metabolite:0x00007f9af23103f0>

3D MOL for #<Metabolite:0x00007f9af23103f0>

3D SDF for #<Metabolite:0x00007f9af23103f0>

3D-SDF for #<Metabolite:0x00007f9af23103f0>

PDB for #<Metabolite:0x00007f9af23103f0>

3D PDB for #<Metabolite:0x00007f9af23103f0>

SMILES for #<Metabolite:0x00007f9af23103f0>

INCHI for #<Metabolite:0x00007f9af23103f0>

Structure for #<Metabolite:0x00007f9af23103f0>

3D Structure for #<Metabolite:0x00007f9af23103f0>