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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 15:12:45 UTC

Update Date

2022-09-22 18:34:17 UTC

HMDB ID

HMDB0003254

Secondary Accession Numbers

HMDB03254

Metabolite Identification

Common Name

Muramic acid

Description

Muramic acid is an amino sugar acid. In terms of chemical composition, it is the ether of lactic acid and glucosamine. It occurs naturally as N-acetylmuramic acid in peptidoglycan, whose primary function is a structural component of many typical bacterial cell walls. Muramic acid, also known as muramate or murexide, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Muramic acid is an amino sugar acid. It occurs naturally as N-acetylmuramic acid in peptidoglycan, whose primary function is a structural component of many typical bacterial cell walls. In terms of chemical composition, it is the ether of lactic acid and glucosamine.

Structure

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

HMDB0003254
     RDKit          3D
Muramic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.4145   -0.8025    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528    0.2642    0.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2418    0.0518   -0.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -0.1577    0.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9639    0.8869    0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5376    2.1164   -0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    0.3596   -0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8233    1.4888   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    1.0875   -2.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -0.6359   -0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -1.6799    0.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3329   -1.9514    1.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -1.5563    0.2364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0243   -2.0764   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    1.5638    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    2.3261   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    2.0047    0.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801   -1.6752    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -1.0702   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649   -0.3798    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    0.2460    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.0821    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    0.9861    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    2.1558   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.0620   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    2.2656   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    1.9965   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    1.5936   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -2.5956   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -2.9090    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -2.2205    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -3.0182   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -1.4556   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478    2.9349    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 13  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  4 22  1  1
  5 23  1  1
  6 24  1  0
  7 25  1  6
  8 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  6
 12 30  1  0
 13 31  1  1
 14 32  1  0
 14 33  1  0
 17 34  1  0
M  END

Untitled Document-4
  Mrv1652305201900032D          

 17 17  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  1 10  1  1  0  0  0
  5 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003254

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7+,9-/m1/s1

> <INCHI_KEY>
MSFSPUZXLOGKHJ-LEISLEKSSA-N

> <FORMULA>
C9H17NO7

> <MOLECULAR_WEIGHT>
251.2338

> <EXACT_MASS>
251.100501903

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.419204506721346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2R,3R,4S,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid

> <ALOGPS_LOGP>
-3.13

> <JCHEM_LOGP>
-4.614715255918833

> <ALOGPS_LOGS>
-0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.73613012642159

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.328594007566756

> <JCHEM_PKA_STRONGEST_BASIC>
8.122175144111422

> <JCHEM_POLAR_SURFACE_AREA>
142.47

> <JCHEM_REFRACTIVITY>
52.9106

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2R,3R,4S,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003254
     RDKit          3D
Muramic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.4145   -0.8025    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528    0.2642    0.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2418    0.0518   -0.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -0.1577    0.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9639    0.8869    0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5376    2.1164   -0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    0.3596   -0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8233    1.4888   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    1.0875   -2.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -0.6359   -0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -1.6799    0.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3329   -1.9514    1.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -1.5563    0.2364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0243   -2.0764   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    1.5638    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    2.3261   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    2.0047    0.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801   -1.6752    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -1.0702   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649   -0.3798    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    0.2460    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.0821    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    0.9861    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    2.1558   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.0620   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    2.2656   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    1.9965   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    1.5936   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -2.5956   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -2.9090    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -2.2205    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -3.0182   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -1.4556   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478    2.9349    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 13  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  4 22  1  1
  5 23  1  1
  6 24  1  0
  7 25  1  6
  8 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  6
 12 30  1  0
 13 31  1  1
 14 32  1  0
 14 33  1  0
 17 34  1  0
M  END

HEADER    PROTEIN                                 20-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-4                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   0.770   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       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    1                                                       
CONECT    7    2                                                            
CONECT    8    3   12                                                       
CONECT    9    4                                                            
CONECT   10    1   17                                                       
CONECT   11    5                                                            
CONECT   12    8   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   10                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0003254
HETATM    1  C1  UNL     1      -3.415  -0.802   0.334  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.353   0.264   0.541  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.242   0.052  -0.245  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.072  -0.158   0.486  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.964   0.887   0.268  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.538   2.116  -0.134  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.932   0.360  -0.781  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.823   1.489  -1.188  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.830   1.088  -2.059  1.00  0.00           O  
HETATM   10  O4  UNL     1       2.658  -0.636  -0.137  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.929  -1.680   0.321  1.00  0.00           C  
HETATM   12  O5  UNL     1       2.333  -1.951   1.649  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.447  -1.556   0.236  1.00  0.00           C  
HETATM   14  N1  UNL     1      -0.024  -2.076  -1.044  1.00  0.00           N  
HETATM   15  C9  UNL     1      -2.958   1.564   0.219  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.493   2.326  -0.664  1.00  0.00           O  
HETATM   17  O7  UNL     1      -4.094   2.005   0.897  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.180  -1.675   0.977  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.541  -1.070  -0.728  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.365  -0.380   0.724  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.133   0.246   1.627  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.390  -0.082   1.568  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.559   0.986   1.214  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.254   2.156  -1.074  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.440  -0.062  -1.653  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.224   2.266  -1.709  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.294   1.997  -0.317  1.00  0.00           H  
HETATM   28  H11 UNL     1       4.648   1.594  -1.867  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.224  -2.596  -0.254  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.362  -2.909   1.836  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.010  -2.221   1.011  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.465  -3.018  -0.951  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.696  -1.456  -1.512  1.00  0.00           H  
HETATM   34  H17 UNL     1      -4.048   2.935   1.332  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   15   21
CONECT    3    4
CONECT    4    5   13   22
CONECT    5    6    7   23
CONECT    6   24
CONECT    7    8   10   25
CONECT    8    9   26   27
CONECT    9   28
CONECT   10   11
CONECT   11   12   13   29
CONECT   12   30
CONECT   13   14   31
CONECT   14   32   33
CONECT   15   16   16   17
CONECT   17   34
END

HMDB0003254
     RDKit          3D
Muramic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.4145   -0.8025    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528    0.2642    0.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2418    0.0518   -0.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -0.1577    0.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9639    0.8869    0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5376    2.1164   -0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    0.3596   -0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8233    1.4888   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    1.0875   -2.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -0.6359   -0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -1.6799    0.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3329   -1.9514    1.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -1.5563    0.2364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0243   -2.0764   -1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    1.5638    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    2.3261   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    2.0047    0.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801   -1.6752    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -1.0702   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649   -0.3798    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    0.2460    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.0821    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    0.9861    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    2.1558   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.0620   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    2.2656   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    1.9965   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    1.5936   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -2.5956   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -2.9090    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -2.2205    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -3.0182   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -1.4556   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478    2.9349    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 13  4  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  4 22  1  1
  5 23  1  1
  6 24  1  0
  7 25  1  6
  8 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  6
 12 30  1  0
 13 31  1  1
 14 32  1  0
 14 33  1  0
 17 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Muramate	Generator
(+)-Muramate	HMDB
(+)-Muramic acid	HMDB
3-O-alpha-Carboxyethyl-D-glucosamine	HMDB
3-O-alpha-Carboxyethyl-delta-glucosamine	HMDB
Muramic acid hydrate	HMDB
Murexide	HMDB
(2R)-2-{[(2R,3R,4S,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoate	Generator, HMDB

Chemical Formula

C₉H₁₇NO₇

Average Molecular Weight

251.2338

Monoisotopic Molecular Weight

251.100501903

IUPAC Name

(2R)-2-{[(2R,3R,4S,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid

Traditional Name

(2R)-2-{[(2R,3R,4S,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid

CAS Registry Number

1114-41-6

SMILES

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

InChI Identifier

InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7+,9-/m1/s1

InChI Key

MSFSPUZXLOGKHJ-LEISLEKSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Muramic_acid
Hexose monosaccharide
Amino saccharide
Sugar acid
Monosaccharide
Oxane
Amino acid or derivatives
Hemiacetal
Amino acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Primary alcohol
Primary amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0003254)

Cytoplasm (HMDB: HMDB0003254)

Organ

Spleen (HMDB: HMDB0003254)

Source

Endogenous

Microbe

Microbe (HMDB: HMDB0003254)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	153 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	152 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.6	ChemAxon
logS	-0.22	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	8.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	142.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.91 m³·mol⁻¹	ChemAxon
Polarizability	23.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	156.501	31661259
DarkChem	[M-H]-	153.463	31661259
DeepCCS	[M+H]+	160.249	30932474
DeepCCS	[M-H]-	157.863	30932474
DeepCCS	[M-2H]-	191.914	30932474
DeepCCS	[M+Na]+	166.919	30932474
AllCCS	[M+H]+	156.9	32859911
AllCCS	[M+H-H2O]+	153.3	32859911
AllCCS	[M+NH4]+	160.2	32859911
AllCCS	[M+Na]+	161.1	32859911
AllCCS	[M-H]-	153.2	32859911
AllCCS	[M+Na-2H]-	153.5	32859911
AllCCS	[M+HCOO]-	153.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Muramic acid	C[C@@H](O[C@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O	3530.5	Standard polar	33892256
Muramic acid	C[C@@H](O[C@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O	2340.6	Standard non polar	33892256
Muramic acid	C[C@@H](O[C@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O	2047.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Muramic acid,1TMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1N)C(=O)O	2123.8	Semi standard non polar	33892256
Muramic acid,1TMS,isomer #2	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@@H](O)[C@@H]1N)C(=O)O	2127.0	Semi standard non polar	33892256
Muramic acid,1TMS,isomer #3	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@H](O)[C@@H]1N)C(=O)O	2113.5	Semi standard non polar	33892256
Muramic acid,1TMS,isomer #4	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N)C(=O)O[Si](C)(C)C	2092.1	Semi standard non polar	33892256
Muramic acid,1TMS,isomer #5	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N[Si](C)(C)C)C(=O)O	2120.5	Semi standard non polar	33892256
Muramic acid,2TMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1N)C(=O)O	2111.2	Semi standard non polar	33892256
Muramic acid,2TMS,isomer #10	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2110.3	Semi standard non polar	33892256
Muramic acid,2TMS,isomer #11	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2221.6	Semi standard non polar	33892256
Muramic acid,2TMS,isomer #2	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N)C(=O)O	2106.4	Semi standard non polar	33892256
Muramic acid,2TMS,isomer #3	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1N)C(=O)O[Si](C)(C)C	2080.6	Semi standard non polar	33892256
Muramic acid,2TMS,isomer #4	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1N[Si](C)(C)C)C(=O)O	2145.1	Semi standard non polar	33892256
Muramic acid,2TMS,isomer #5	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O)[C@@H]1N)C(=O)O	2100.9	Semi standard non polar	33892256
Muramic acid,2TMS,isomer #6	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@@H](O)[C@@H]1N)C(=O)O[Si](C)(C)C	2077.5	Semi standard non polar	33892256
Muramic acid,2TMS,isomer #7	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@@H](O)[C@@H]1N[Si](C)(C)C)C(=O)O	2132.5	Semi standard non polar	33892256
Muramic acid,2TMS,isomer #8	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@H](O)[C@@H]1N)C(=O)O[Si](C)(C)C	2047.2	Semi standard non polar	33892256
Muramic acid,2TMS,isomer #9	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@H](O)[C@@H]1N[Si](C)(C)C)C(=O)O	2124.6	Semi standard non polar	33892256
Muramic acid,3TMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N)C(=O)O	2101.8	Semi standard non polar	33892256
Muramic acid,3TMS,isomer #10	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@@H](O)[C@@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2146.8	Semi standard non polar	33892256
Muramic acid,3TMS,isomer #11	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2233.0	Semi standard non polar	33892256
Muramic acid,3TMS,isomer #12	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@H](O)[C@@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2138.8	Semi standard non polar	33892256
Muramic acid,3TMS,isomer #13	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2221.5	Semi standard non polar	33892256
Muramic acid,3TMS,isomer #14	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2216.0	Semi standard non polar	33892256
Muramic acid,3TMS,isomer #2	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1N)C(=O)O[Si](C)(C)C	2101.6	Semi standard non polar	33892256
Muramic acid,3TMS,isomer #3	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1N[Si](C)(C)C)C(=O)O	2158.9	Semi standard non polar	33892256
Muramic acid,3TMS,isomer #4	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N)C(=O)O[Si](C)(C)C	2104.1	Semi standard non polar	33892256
Muramic acid,3TMS,isomer #5	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N[Si](C)(C)C)C(=O)O	2163.6	Semi standard non polar	33892256
Muramic acid,3TMS,isomer #6	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2160.2	Semi standard non polar	33892256
Muramic acid,3TMS,isomer #7	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2218.7	Semi standard non polar	33892256
Muramic acid,3TMS,isomer #8	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O)[C@@H]1N)C(=O)O[Si](C)(C)C	2071.6	Semi standard non polar	33892256
Muramic acid,3TMS,isomer #9	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O)[C@@H]1N[Si](C)(C)C)C(=O)O	2168.9	Semi standard non polar	33892256
Muramic acid,4TMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N)C(=O)O[Si](C)(C)C	2096.0	Semi standard non polar	33892256
Muramic acid,4TMS,isomer #10	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2256.3	Semi standard non polar	33892256
Muramic acid,4TMS,isomer #11	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2224.7	Semi standard non polar	33892256
Muramic acid,4TMS,isomer #2	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N[Si](C)(C)C)C(=O)O	2158.9	Semi standard non polar	33892256
Muramic acid,4TMS,isomer #3	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2153.0	Semi standard non polar	33892256
Muramic acid,4TMS,isomer #4	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2245.6	Semi standard non polar	33892256
Muramic acid,4TMS,isomer #5	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2171.1	Semi standard non polar	33892256
Muramic acid,4TMS,isomer #6	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2243.4	Semi standard non polar	33892256
Muramic acid,4TMS,isomer #7	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2248.8	Semi standard non polar	33892256
Muramic acid,4TMS,isomer #8	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O)[C@@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2156.8	Semi standard non polar	33892256
Muramic acid,4TMS,isomer #9	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2249.3	Semi standard non polar	33892256
Muramic acid,5TMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2153.8	Semi standard non polar	33892256
Muramic acid,5TMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2305.4	Standard non polar	33892256
Muramic acid,5TMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2421.6	Standard polar	33892256
Muramic acid,5TMS,isomer #2	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2285.5	Semi standard non polar	33892256
Muramic acid,5TMS,isomer #2	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2307.2	Standard non polar	33892256
Muramic acid,5TMS,isomer #2	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2524.9	Standard polar	33892256
Muramic acid,5TMS,isomer #3	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2280.4	Semi standard non polar	33892256
Muramic acid,5TMS,isomer #3	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2338.7	Standard non polar	33892256
Muramic acid,5TMS,isomer #3	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2408.9	Standard polar	33892256
Muramic acid,5TMS,isomer #4	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2282.7	Semi standard non polar	33892256
Muramic acid,5TMS,isomer #4	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2359.2	Standard non polar	33892256
Muramic acid,5TMS,isomer #4	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2473.0	Standard polar	33892256
Muramic acid,5TMS,isomer #5	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2256.4	Semi standard non polar	33892256
Muramic acid,5TMS,isomer #5	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2353.6	Standard non polar	33892256
Muramic acid,5TMS,isomer #5	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2445.6	Standard polar	33892256
Muramic acid,6TMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2322.1	Semi standard non polar	33892256
Muramic acid,6TMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2399.6	Standard non polar	33892256
Muramic acid,6TMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2360.1	Standard polar	33892256
Muramic acid,1TBDMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N)C(=O)O	2355.6	Semi standard non polar	33892256
Muramic acid,1TBDMS,isomer #2	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N)C(=O)O	2387.0	Semi standard non polar	33892256
Muramic acid,1TBDMS,isomer #3	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@@H](O)[C@@H]1N)C(=O)O	2350.1	Semi standard non polar	33892256
Muramic acid,1TBDMS,isomer #4	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N)C(=O)O[Si](C)(C)C(C)(C)C	2334.6	Semi standard non polar	33892256
Muramic acid,1TBDMS,isomer #5	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O	2375.2	Semi standard non polar	33892256
Muramic acid,2TBDMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N)C(=O)O	2548.2	Semi standard non polar	33892256
Muramic acid,2TBDMS,isomer #10	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2582.8	Semi standard non polar	33892256
Muramic acid,2TBDMS,isomer #11	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2673.5	Semi standard non polar	33892256
Muramic acid,2TBDMS,isomer #2	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N)C(=O)O	2549.8	Semi standard non polar	33892256
Muramic acid,2TBDMS,isomer #3	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N)C(=O)O[Si](C)(C)C(C)(C)C	2541.5	Semi standard non polar	33892256
Muramic acid,2TBDMS,isomer #4	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O	2564.0	Semi standard non polar	33892256
Muramic acid,2TBDMS,isomer #5	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N)C(=O)O	2550.6	Semi standard non polar	33892256
Muramic acid,2TBDMS,isomer #6	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N)C(=O)O[Si](C)(C)C(C)(C)C	2571.3	Semi standard non polar	33892256
Muramic acid,2TBDMS,isomer #7	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O	2599.1	Semi standard non polar	33892256
Muramic acid,2TBDMS,isomer #8	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@@H](O)[C@@H]1N)C(=O)O[Si](C)(C)C(C)(C)C	2513.8	Semi standard non polar	33892256
Muramic acid,2TBDMS,isomer #9	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@@H](O)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O	2570.7	Semi standard non polar	33892256
Muramic acid,3TBDMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N)C(=O)O	2769.4	Semi standard non polar	33892256
Muramic acid,3TBDMS,isomer #10	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2814.9	Semi standard non polar	33892256
Muramic acid,3TBDMS,isomer #11	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2896.7	Semi standard non polar	33892256
Muramic acid,3TBDMS,isomer #12	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@@H](O)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2787.2	Semi standard non polar	33892256
Muramic acid,3TBDMS,isomer #13	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2878.2	Semi standard non polar	33892256
Muramic acid,3TBDMS,isomer #14	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2889.0	Semi standard non polar	33892256
Muramic acid,3TBDMS,isomer #2	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N)C(=O)O[Si](C)(C)C(C)(C)C	2738.8	Semi standard non polar	33892256
Muramic acid,3TBDMS,isomer #3	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O	2796.1	Semi standard non polar	33892256
Muramic acid,3TBDMS,isomer #4	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N)C(=O)O[Si](C)(C)C(C)(C)C	2758.1	Semi standard non polar	33892256
Muramic acid,3TBDMS,isomer #5	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O	2802.6	Semi standard non polar	33892256
Muramic acid,3TBDMS,isomer #6	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2801.4	Semi standard non polar	33892256
Muramic acid,3TBDMS,isomer #7	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2877.8	Semi standard non polar	33892256
Muramic acid,3TBDMS,isomer #8	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N)C(=O)O[Si](C)(C)C(C)(C)C	2754.6	Semi standard non polar	33892256
Muramic acid,3TBDMS,isomer #9	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O	2808.6	Semi standard non polar	33892256
Muramic acid,4TBDMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N)C(=O)O[Si](C)(C)C(C)(C)C	2955.8	Semi standard non polar	33892256
Muramic acid,4TBDMS,isomer #10	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3115.7	Semi standard non polar	33892256
Muramic acid,4TBDMS,isomer #11	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3090.1	Semi standard non polar	33892256
Muramic acid,4TBDMS,isomer #2	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O	2998.8	Semi standard non polar	33892256
Muramic acid,4TBDMS,isomer #3	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2982.4	Semi standard non polar	33892256
Muramic acid,4TBDMS,isomer #4	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3096.9	Semi standard non polar	33892256
Muramic acid,4TBDMS,isomer #5	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2997.6	Semi standard non polar	33892256
Muramic acid,4TBDMS,isomer #6	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3101.4	Semi standard non polar	33892256
Muramic acid,4TBDMS,isomer #7	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3102.6	Semi standard non polar	33892256
Muramic acid,4TBDMS,isomer #8	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3003.5	Semi standard non polar	33892256
Muramic acid,4TBDMS,isomer #9	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3110.0	Semi standard non polar	33892256
Muramic acid,5TBDMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3181.1	Semi standard non polar	33892256
Muramic acid,5TBDMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3196.7	Standard non polar	33892256
Muramic acid,5TBDMS,isomer #1	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2992.2	Standard polar	33892256
Muramic acid,5TBDMS,isomer #2	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3325.3	Semi standard non polar	33892256
Muramic acid,5TBDMS,isomer #2	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3168.3	Standard non polar	33892256
Muramic acid,5TBDMS,isomer #2	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3021.6	Standard polar	33892256
Muramic acid,5TBDMS,isomer #3	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3310.2	Semi standard non polar	33892256
Muramic acid,5TBDMS,isomer #3	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3216.4	Standard non polar	33892256
Muramic acid,5TBDMS,isomer #3	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2940.4	Standard polar	33892256
Muramic acid,5TBDMS,isomer #4	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3330.9	Semi standard non polar	33892256
Muramic acid,5TBDMS,isomer #4	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3228.8	Standard non polar	33892256
Muramic acid,5TBDMS,isomer #4	C[C@@H](O[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2986.3	Standard polar	33892256
Muramic acid,5TBDMS,isomer #5	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3324.1	Semi standard non polar	33892256
Muramic acid,5TBDMS,isomer #5	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3241.8	Standard non polar	33892256
Muramic acid,5TBDMS,isomer #5	C[C@@H](O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2962.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Muramic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-9520000000-91bf5f5e77865f5b146f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muramic acid GC-MS (4 TMS) - 70eV, Positive	splash10-00fr-5722490000-e41bf810e5d7a6b7be4b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muramic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muramic acid 10V, Positive-QTOF	splash10-0f89-0190000000-d990980701f630613360	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muramic acid 20V, Positive-QTOF	splash10-01q9-5950000000-a7012f82e4f7a8356db2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muramic acid 40V, Positive-QTOF	splash10-01xx-9500000000-9b72e362c6da0556143a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muramic acid 10V, Negative-QTOF	splash10-0udr-7390000000-24dfc3347bddf790ce96	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muramic acid 20V, Negative-QTOF	splash10-0019-9830000000-eac28b7b8efa7e1d642a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muramic acid 40V, Negative-QTOF	splash10-007d-9400000000-8a1ef61dfc5b55d91d45	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muramic acid 10V, Negative-QTOF	splash10-000i-9000000000-8ffd847778e88673df79	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muramic acid 20V, Negative-QTOF	splash10-007c-9000000000-bb66080cf35469c7116f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muramic acid 40V, Negative-QTOF	splash10-000f-9000000000-dec404b78b57490bbf3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muramic acid 10V, Positive-QTOF	splash10-0ue9-0190000000-2826fd1498ec2b1ac21d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muramic acid 20V, Positive-QTOF	splash10-0il0-2940000000-9cd55fcc2e559c11de76	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muramic acid 40V, Positive-QTOF	splash10-0fxx-9800000000-6d882558ee7ae32f13f8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Spleen

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Muramic acid

METLIN ID

3381

PubChem Compound

22833605

PDB ID

Not Available

ChEBI ID

28118

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Hoijer MA, Melief MJ, van Helden-Meeuwsen CG, Eulderink F, Hazenberg MP: Detection of muramic acid in a carbohydrate fraction of human spleen. Infect Immun. 1995 May;63(5):1652-7. [PubMed:7729869 ]
Kozar MP, Krahmer MT, Fox A, Gray BM: Failure To detect muramic acid in normal rat tissues but detection in cerebrospinal fluids from patients with Pneumococcal meningitis. Infect Immun. 2000 Aug;68(8):4688-98. [PubMed:10899874 ]
Fox A, Fox K, Christensson B, Harrelson D, Krahmer M: Absolute identification of muramic acid, at trace levels, in human septic synovial fluids in vivo and absence in aseptic fluids. Infect Immun. 1996 Sep;64(9):3911-5. [PubMed:8751949 ]
Christensson B, Gilbart J, Fox A, Morgan SL: Mass spectrometric quantitation of muramic acid, a bacterial cell wall component, in septic synovial fluids. Arthritis Rheum. 1989 Oct;32(10):1268-72. [PubMed:2679561 ]
Mollner S, Braun V: Murein hydrolase (N-acetyl-muramyl-L-alanine amidase) in human serum. Arch Microbiol. 1984 Dec;140(2-3):171-7. [PubMed:6152147 ]
Chen T, Rimpilainen M, Luukkainen R, Mottonen T, Yli-Jama T, Jalava J, Vainio O, Toivanen P: Bacterial components in the synovial tissue of patients with advanced rheumatoid arthritis or osteoarthritis: analysis with gas chromatography-mass spectrometry and pan-bacterial polymerase chain reaction. Arthritis Rheum. 2003 Jun 15;49(3):328-34. [PubMed:12794787 ]
Bal K, Larsson L: New and simple procedure for the determination of muramic acid in chemically complex environments by gas chromatography-ion trap tandem mass spectrometry. J Chromatogr B Biomed Sci Appl. 2000 Jan 28;738(1):57-65. [PubMed:10778926 ]

Showing metabocard for Muramic acid (HMDB0003254)

MOL for HMDB0003254 (Muramic acid)

3D MOL for HMDB0003254 (Muramic acid)

3D SDF for HMDB0003254 (Muramic acid)

3D-SDF for HMDB0003254 (Muramic acid)

PDB for HMDB0003254 (Muramic acid)

3D PDB for HMDB0003254 (Muramic acid)

SMILES for HMDB0003254 (Muramic acid)

INCHI for HMDB0003254 (Muramic acid)

Structure for HMDB0003254 (Muramic acid)

3D Structure for HMDB0003254 (Muramic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra