MiMeDB: Showing metabocard for N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine (MMDBc0056135)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:17:42 UTC

Update Date

2022-08-12 20:09:35 UTC

Metabolite ID

MMDBc0056135

Metabolite Identification

Common Name

N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine

Description

N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-), also known as b-glcnac-(1->4)-murnac-L-ala-g-D-glu-6-carboxy-L-lys-D-ala(2-), 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 N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222172D          

 81 82  0  0  1  0            999 V2000
   15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.7197   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   19.2907   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   20.0052   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.8618   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.1486   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -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
   17.1473   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  6  0  0  0
 14  2  1  6  0  0  0
 15  3  1  1  0  0  0
 16  4  1  4  0  0  0
 17  5  1  4  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  1  0  0  0
 22 12  1  1  0  0  0
 23 10  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 22  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 13  1  0  0  0  0
 31 15  1  0  0  0  0
 32 19  1  0  0  0  0
 33 14  1  0  0  0  0
 34 18  1  0  0  0  0
 35 20  1  0  0  0  0
 36 25  1  0  0  0  0
 37 24  1  0  0  0  0
 38 18  1  0  0  0  0
 39 13  1  0  0  0  0
 39 31  2  0  0  0  0
 40 14  1  0  0  0  0
 40 32  2  0  0  0  0
 41 16  2  0  0  0  0
 24 41  1  6  0  0  0
 42 17  2  0  0  0  0
 25 42  1  6  0  0  0
 19 43  1  1  0  0  0
 43 23  2  0  0  0  0
 20 44  1  6  0  0  0
 44 30  2  0  0  0  0
 45 11  1  0  0  0  0
 46 12  1  0  0  0  0
 47 16  1  0  0  0  0
 48 17  1  0  0  0  0
 23 49  1  4  0  0  0
 26 50  1  6  0  0  0
 27 51  1  6  0  0  0
 30 52  1  4  0  0  0
 31 53  1  4  0  0  0
 32 54  1  4  0  0  0
 55 33  2  0  0  0  0
 56 33  1  0  0  0  0
 57 34  2  0  0  0  0
 58 34  1  0  0  0  0
 59 35  2  0  0  0  0
 60 35  1  0  0  0  0
 61 36  1  0  0  0  0
 62 15  1  0  0  0  0
 29 62  1  6  0  0  0
 63 22  1  0  0  0  0
 63 36  1  0  0  0  0
 64 21  1  0  0  0  0
 64 37  1  0  0  0  0
 28 65  1  6  0  0  0
 37 65  1  1  0  0  0
 13 66  1  1  0  0  0
 14 67  1  1  0  0  0
 15 68  1  6  0  0  0
 69 18  1  0  0  0  0
 19 70  1  1  0  0  0
 20 71  1  6  0  0  0
 21 72  1  6  0  0  0
 22 73  1  6  0  0  0
 24 74  1  1  0  0  0
 25 75  1  1  0  0  0
 26 76  1  1  0  0  0
 27 77  1  6  0  0  0
 28 78  1  1  0  0  0
 29 79  1  6  0  0  0
 80 36  1  0  0  0  0
 37 81  1  6  0  0  0
M  CHG  2  47  -1  48  -1
M  END


  Mrv1652306172222172D          

 81 82  0  0  1  0            999 V2000
   15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.5762   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.1486   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -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
   17.1473   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  6  0  0  0
 14  2  1  6  0  0  0
 15  3  1  1  0  0  0
 16  4  1  4  0  0  0
 17  5  1  4  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  1  0  0  0
 22 12  1  1  0  0  0
 23 10  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 22  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 13  1  0  0  0  0
 31 15  1  0  0  0  0
 32 19  1  0  0  0  0
 33 14  1  0  0  0  0
 34 18  1  0  0  0  0
 35 20  1  0  0  0  0
 36 25  1  0  0  0  0
 37 24  1  0  0  0  0
 38 18  1  0  0  0  0
 39 13  1  0  0  0  0
 39 31  2  0  0  0  0
 40 14  1  0  0  0  0
 40 32  2  0  0  0  0
 41 16  2  0  0  0  0
 24 41  1  6  0  0  0
 42 17  2  0  0  0  0
 25 42  1  6  0  0  0
 19 43  1  1  0  0  0
 43 23  2  0  0  0  0
 20 44  1  6  0  0  0
 44 30  2  0  0  0  0
 45 11  1  0  0  0  0
 46 12  1  0  0  0  0
 47 16  1  0  0  0  0
 48 17  1  0  0  0  0
 23 49  1  4  0  0  0
 26 50  1  6  0  0  0
 27 51  1  6  0  0  0
 30 52  1  4  0  0  0
 31 53  1  4  0  0  0
 32 54  1  4  0  0  0
 55 33  2  0  0  0  0
 56 33  1  0  0  0  0
 57 34  2  0  0  0  0
 58 34  1  0  0  0  0
 59 35  2  0  0  0  0
 60 35  1  0  0  0  0
 61 36  1  0  0  0  0
 62 15  1  0  0  0  0
 29 62  1  6  0  0  0
 63 22  1  0  0  0  0
 63 36  1  0  0  0  0
 64 21  1  0  0  0  0
 64 37  1  0  0  0  0
 28 65  1  6  0  0  0
 37 65  1  1  0  0  0
 13 66  1  1  0  0  0
 14 67  1  1  0  0  0
 15 68  1  6  0  0  0
 69 18  1  0  0  0  0
 19 70  1  1  0  0  0
 20 71  1  6  0  0  0
 21 72  1  6  0  0  0
 22 73  1  6  0  0  0
 24 74  1  1  0  0  0
 25 75  1  1  0  0  0
 26 76  1  1  0  0  0
 27 77  1  6  0  0  0
 28 78  1  1  0  0  0
 29 79  1  6  0  0  0
 80 36  1  0  0  0  0
 37 81  1  6  0  0  0
M  CHG  2  47  -1  48  -1
M  END
> <DATABASE_ID>
MMDBc0056135

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(N)(CCC[C@]([H])(N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]1([H])[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)[O-])[C@@]([H])(CO)OC([H])(O)[C@]1([H])N=C(C)[O-])C(O)=O)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/p-2/t13-,14+,15+,18?,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1

> <INCHI_KEY>
BLHSZJFFDPSTHR-AFKGLOGUSA-L

> <FORMULA>
C37H59N7O21

> <MOLECULAR_WEIGHT>
937.908

> <EXACT_MASS>
937.377499108

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
90.71726282397583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-6-hydroxy-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

> <JCHEM_LOGP>
-2.6131342213333344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2908505107719406

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8208086961507295

> <JCHEM_POLAR_SURFACE_AREA>
477.1900000000001

> <JCHEM_REFRACTIVITY>
233.22190000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-6-hydroxy-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      29.341  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.676  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.010 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.677  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.677  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.676  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.010 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.343  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.677  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.676  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.677 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.009  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.676  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.343  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.343  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.675 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.342 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.010  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.009  -5.390   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      17.338 -16.170   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      32.008  -9.240   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      24.006 -16.940   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      33.342  -5.390   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      38.677 -11.550   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      24.006 -13.860   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      29.341 -12.320   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      40.010  -3.080   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      40.010  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      32.008  -3.080   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0      41.344 -11.550   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0      25.340 -16.170   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      36.009  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      33.342  -2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      32.008 -12.320   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      33.342 -11.550   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.339 -16.940   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      22.673 -20.790   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      32.008 -13.860   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      30.675 -16.170   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      41.344 -10.010   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      36.009 -10.010   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      40.010  -7.700   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      37.343  -4.620   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      36.009  -6.930   0.000  0.00  0.00           O+0
HETATM   66  H   UNK     0      29.341 -10.780   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      24.006 -20.020   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      33.342  -8.470   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      17.338 -13.090   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      21.339 -15.400   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      29.341 -15.400   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      37.343  -1.540   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      37.343  -6.160   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      33.342  -3.850   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      37.343 -10.780   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      34.676  -1.540   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      36.009  -3.850   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      36.009  -8.470   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      38.677  -8.470   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      40.010 -10.780   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      34.676  -6.160   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6    7    8                                                       
CONECT    7    6   18                                                       
CONECT    8    6   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   23                                                       
CONECT   11   21   45                                                       
CONECT   12   22   46                                                       
CONECT   13    1   30   39   66                                             
CONECT   14    2   33   40   67                                             
CONECT   15    3   31   62   68                                             
CONECT   16    4   41   47                                                  
CONECT   17    5   42   48                                                  
CONECT   18    7   34   38   69                                             
CONECT   19    8   32   43   70                                             
CONECT   20    9   35   44   71                                             
CONECT   21   11   26   64   72                                             
CONECT   22   12   28   63   73                                             
CONECT   23   10   43   49                                                  
CONECT   24   27   37   41   74                                             
CONECT   25   29   36   42   75                                             
CONECT   26   21   27   50   76                                             
CONECT   27   24   26   51   77                                             
CONECT   28   22   29   65   78                                             
CONECT   29   25   28   62   79                                             
CONECT   30   13   44   52                                                  
CONECT   31   15   39   53                                                  
CONECT   32   19   40   54                                                  
CONECT   33   14   55   56                                                  
CONECT   34   18   57   58                                                  
CONECT   35   20   59   60                                                  
CONECT   36   25   61   63   80                                             
CONECT   37   24   64   65   81                                             
CONECT   38   18                                                            
CONECT   39   13   31                                                       
CONECT   40   14   32                                                       
CONECT   41   16   24                                                       
CONECT   42   17   25                                                       
CONECT   43   19   23                                                       
CONECT   44   20   30                                                       
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   23                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   35                                                            
CONECT   61   36                                                            
CONECT   62   15   29                                                       
CONECT   63   22   36                                                       
CONECT   64   21   37                                                       
CONECT   65   28   37                                                       
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  164    0
END

Synonyms

Value	Source
beta-GlcNAc-(1->4)-murnac-L-ala-gamma-D-glu-6-carboxy-L-lys-D-ala(2-)	ChEBI
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine	ChEBI
b-GlcNAc-(1->4)-murnac-L-ala-g-D-glu-6-carboxy-L-lys-D-ala(2-)	Generator
Β-glcnac-(1->4)-murnac-L-ala-γ-D-glu-6-carboxy-L-lys-D-ala(2-)	Generator

Molecular Formula

C₃₇H₅₉N₇O₂₁

Average Mass

937.908

Monoisotopic Mass

937.377499108

IUPAC Name

N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-6-hydroxy-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(N)(CCC[C@]([H])(N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]1([H])[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)[O-])[C@@]([H])(CO)OC([H])(O)[C@]1([H])N=C(C)[O-])C(O)=O)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/p-2/t13-,14+,15+,18?,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1

InChI Key

BLHSZJFFDPSTHR-AFKGLOGUSA-L

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-hexosamine
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Disaccharide
Glycosyl compound
Alanine or derivatives
O-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Oxane
Secondary alcohol
Amino acid or derivatives
Amino acid
Hemiacetal
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Ether
Primary amine
Alcohol
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Amine
Organic oxygen compound
Organic nitrogen compound
Organic anion
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
logP	-2.6	ChemAxon
pKa (Strongest Acidic)	2.82	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	477.19 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	233.22 m³·mol⁻¹	ChemAxon
Polarizability	90.72 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

Spectra

Not Available

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

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	Proteobacteria	5	Human ; Human feces

Exposure Sources

Source Type	Source Sub-type	Species	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

58145811

KEGG Compound ID

Not Available

BioCyc ID

CPD-13359

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118796873

PDB ID

Not Available

ChEBI ID

90762

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine (MMDBc0056135)

MOL for #<Metabolite:0x00007fec9decf090>

3D MOL for #<Metabolite:0x00007fec9decf090>

3D SDF for #<Metabolite:0x00007fec9decf090>

3D-SDF for #<Metabolite:0x00007fec9decf090>

PDB for #<Metabolite:0x00007fec9decf090>

3D PDB for #<Metabolite:0x00007fec9decf090>

SMILES for #<Metabolite:0x00007fec9decf090>

INCHI for #<Metabolite:0x00007fec9decf090>

Structure for #<Metabolite:0x00007fec9decf090>

3D Structure for #<Metabolite:0x00007fec9decf090>