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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-05-17 01:24:47 UTC

Update Date

2022-03-07 03:17:45 UTC

HMDB ID

HMDB0060493

Secondary Accession Numbers

HMDB60493

Metabolite Identification

Common Name

N-Acetylmuramate

Description

N-Acetylmuramate, also known as acetylmuramic acid or 4-O-nacmur, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. These are carbohydrate derivatives containing a hexose moeity in which the oxygen atom is replaced by an n-acyl group. N-Acetylmuramate is a moderately basic compound (based on its pKa). N-Acetylmuramate exists in all living organisms, ranging from bacteria to humans.

Structure

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


  Mrv1652304032018342D          

 26 26  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  5  2  1  4  0  0  0
  6  3  1  1  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  2  0  0  0  0
  7 12  1  6  0  0  0
 13  3  1  0  0  0  0
 14  5  1  0  0  0  0
  8 15  1  6  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  1  0  0  0  0
  9 19  1  1  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
  4 21  1  1  0  0  0
  6 22  1  6  0  0  0
  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
 26 11  1  0  0  0  0
M  END

HMDB0060493
     RDKit          3D
N-Acetylmuramate
 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.8105    3.4966   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    2.2910   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    2.4128   -2.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    1.1161   -1.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    0.8321    0.3002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7216    0.7710    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    1.3149    0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -0.4688    1.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -1.4241    0.7656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4944   -2.7196    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -3.6013   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -1.5993    0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1976   -2.7271    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -0.3390    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5743   -0.0700    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -0.2303   -0.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5145   -1.3444    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    1.0199   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    2.0729    0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.0147   -1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    3.5167    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    4.4130   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    3.4954   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    2.6894   -3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    1.7268    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    1.4143    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.7578   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -1.0545   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -3.1418    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -2.5018    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -3.4029   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -1.6288    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -2.5067   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -0.6261   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.5477   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -2.0204    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -1.8753   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   -0.8945    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.3690   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 14  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  1
  6 26  1  0
  7 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  1
 13 33  1  0
 14 34  1  6
 16 35  1  6
 17 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
M  END


  Mrv1652304032018342D          

 26 26  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  5  2  1  4  0  0  0
  6  3  1  1  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  2  0  0  0  0
  7 12  1  6  0  0  0
 13  3  1  0  0  0  0
 14  5  1  0  0  0  0
  8 15  1  6  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  1  0  0  0  0
  9 19  1  1  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
  4 21  1  1  0  0  0
  6 22  1  6  0  0  0
  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
 26 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060493

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1

> <INCHI_KEY>
MNLRQHMNZILYPY-MKFCKLDKSA-N

> <FORMULA>
C11H19NO8

> <MOLECULAR_WEIGHT>
293.2705

> <EXACT_MASS>
293.111066589

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.39237347416595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(3R,4R,5S,6R)-2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-1.7110962303333335

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.740024315401788

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.554182188123392

> <JCHEM_PKA_STRONGEST_BASIC>
1.3863332458171513

> <JCHEM_POLAR_SURFACE_AREA>
149.04

> <JCHEM_REFRACTIVITY>
62.87610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(3R,4R,5S,6R)-2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060493
     RDKit          3D
N-Acetylmuramate
 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.8105    3.4966   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    2.2910   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    2.4128   -2.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    1.1161   -1.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    0.8321    0.3002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7216    0.7710    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    1.3149    0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -0.4688    1.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -1.4241    0.7656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4944   -2.7196    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -3.6013   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -1.5993    0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1976   -2.7271    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -0.3390    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5743   -0.0700    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -0.2303   -0.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5145   -1.3444    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    1.0199   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    2.0729    0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.0147   -1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    3.5167    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    4.4130   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    3.4954   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    2.6894   -3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    1.7268    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    1.4143    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.7578   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -1.0545   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -3.1418    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -2.5018    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -3.4029   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -1.6288    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -2.5067   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -0.6261   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.5477   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -2.0204    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -1.8753   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   -0.8945    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.3690   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 14  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  1
  6 26  1  0
  7 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  1
 13 33  1  0
 14 34  1  6
 16 35  1  6
 17 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   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  C   UNK     0       2.667   1.540   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   21  H   UNK     0      -4.001   0.770   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.141   2.987   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.517   0.267   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.324   3.490   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.517   1.273   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6   13                                                       
CONECT    4    1   10   19   21                                             
CONECT    5    2   12   14                                                  
CONECT    6    3    8   20   22                                             
CONECT    7    9   11   12   23                                             
CONECT    8    6    9   15   24                                             
CONECT    9    7    8   19   25                                             
CONECT   10    4   16   17                                                  
CONECT   11    7   18   20   26                                             
CONECT   12    5    7                                                       
CONECT   13    3                                                            
CONECT   14    5                                                            
CONECT   15    8                                                            
CONECT   16   10                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19    4    9                                                       
CONECT   20    6   11                                                       
CONECT   21    4                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    8                                                            
CONECT   25    9                                                            
CONECT   26   11                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0060493
HETATM    1  C1  UNL     1      -0.811   3.497  -0.764  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.152   2.291  -1.531  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.611   2.413  -2.835  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.045   1.116  -1.048  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.580   0.832   0.300  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.722   0.771   1.218  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.903   1.315   0.655  1.00  0.00           O  
HETATM    8  O3  UNL     1      -2.071  -0.469   1.695  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.753  -1.424   0.766  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.494  -2.720   0.948  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.090  -3.601  -0.046  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.253  -1.599   0.856  1.00  0.00           C  
HETATM   13  O5  UNL     1       0.198  -2.727   0.207  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.336  -0.339   0.248  1.00  0.00           C  
HETATM   15  O6  UNL     1       1.574  -0.070   0.835  1.00  0.00           O  
HETATM   16  C9  UNL     1       2.635  -0.230  -0.023  1.00  0.00           C  
HETATM   17  C10 UNL     1       3.515  -1.344   0.501  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.426   1.020  -0.195  1.00  0.00           C  
HETATM   19  O7  UNL     1       3.095   2.073   0.416  1.00  0.00           O  
HETATM   20  O8  UNL     1       4.528   1.015  -1.031  1.00  0.00           O  
HETATM   21  H1  UNL     1      -1.308   3.517   0.238  1.00  0.00           H  
HETATM   22  H2  UNL     1      -1.105   4.413  -1.307  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.292   3.495  -0.603  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.552   2.689  -3.082  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.054   1.727   0.579  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.550   1.414   2.133  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.206   0.758  -0.116  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.975  -1.055  -0.254  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.402  -3.142   1.951  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.571  -2.502   0.784  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.516  -3.403  -0.916  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.088  -1.629   1.913  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.292  -2.507  -0.759  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.574  -0.626  -0.820  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.241  -0.548  -1.017  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.885  -2.020   1.105  1.00  0.00           H  
HETATM   37  H17 UNL     1       4.031  -1.875  -0.342  1.00  0.00           H  
HETATM   38  H18 UNL     1       4.304  -0.894   1.168  1.00  0.00           H  
HETATM   39  H19 UNL     1       4.603   0.369  -1.829  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4    4
CONECT    3   24
CONECT    4    5
CONECT    5    6   14   25
CONECT    6    7    8   26
CONECT    7   27
CONECT    8    9
CONECT    9   10   12   28
CONECT   10   11   29   30
CONECT   11   31
CONECT   12   13   14   32
CONECT   13   33
CONECT   14   15   34
CONECT   15   16
CONECT   16   17   18   35
CONECT   17   36   37   38
CONECT   18   19   19   20
CONECT   20   39
END

HMDB0060493
     RDKit          3D
N-Acetylmuramate
 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.8105    3.4966   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    2.2910   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    2.4128   -2.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    1.1161   -1.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    0.8321    0.3002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7216    0.7710    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    1.3149    0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -0.4688    1.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -1.4241    0.7656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4944   -2.7196    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -3.6013   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -1.5993    0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1976   -2.7271    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -0.3390    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5743   -0.0700    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -0.2303   -0.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5145   -1.3444    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    1.0199   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    2.0729    0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.0147   -1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    3.5167    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    4.4130   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    3.4954   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    2.6894   -3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    1.7268    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    1.4143    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.7578   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -1.0545   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -3.1418    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -2.5018    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -3.4029   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -1.6288    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -2.5067   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -0.6261   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.5477   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -2.0204    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -1.8753   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   -0.8945    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.3690   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 14  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  1
  6 26  1  0
  7 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  1
 13 33  1  0
 14 34  1  6
 16 35  1  6
 17 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Acetyl-D-muramoate	ChEBI
N-Acetylmuramic acid	ChEBI
N-Acetyl-D-muramoic acid	Generator
N-Acetylisomuramic acid	HMDB
Acetylmuramic acid	HMDB
2-Acetamido-4-O-(1-carboxyethyl)-2-deoxyglucose	HMDB
2-Acetamido-3-O-((S)-1-carboxyethyl)-2-deoxy-D-glucose	HMDB
2-Acetamido-4-O-(1-carboxyethyl)-2-deoxyglucose, (beta-D)-isomer	HMDB
4-O-NAcMur	HMDB
N-Acetylmuramate	Generator
N-Acetyl-D-muramate	Generator

Chemical Formula

C₁₁H₁₉NO₈

Average Molecular Weight

293.2705

Monoisotopic Molecular Weight

293.111066589

IUPAC Name

(2R)-2-{[(3R,4R,5S,6R)-2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid

Traditional Name

(2R)-2-{[(3R,4R,5S,6R)-2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1

InChI Key

MNLRQHMNZILYPY-MKFCKLDKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
Muramic_acid
N-acyl-alpha-hexosamine
Hexose monosaccharide
Sugar acid
Monosaccharide
Oxane
Acetamide
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alcohol
Organonitrogen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

N-acetylmuramic acid (CHEBI:21615 )
Amino sugars (C02713 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	53.6 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.7	ChemAxon
logS	-0.74	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	1.39	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.04 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	62.88 m³·mol⁻¹	ChemAxon
Polarizability	27.39 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]+	169.047	31661259
DarkChem	[M-H]-	162.464	31661259
DeepCCS	[M+H]+	170.727	30932474
DeepCCS	[M-H]-	168.831	30932474
DeepCCS	[M-2H]-	202.075	30932474
DeepCCS	[M+Na]+	176.613	30932474
AllCCS	[M+H]+	165.7	32859911
AllCCS	[M+H-H2O]+	162.5	32859911
AllCCS	[M+NH4]+	168.6	32859911
AllCCS	[M+Na]+	169.5	32859911
AllCCS	[M-H]-	164.2	32859911
AllCCS	[M+Na-2H]-	164.3	32859911
AllCCS	[M+HCOO]-	164.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.53 minutes	32390414
Predicted by Siyang on May 30, 2022	9.958 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	791.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	224.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	51.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	274.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	256.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	589.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	581.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	85.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	867.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	195.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	206.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	416.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	249.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	300.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylmuramate	[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC([H])(O)[C@]1([H])N=C(C)O)C(O)=O	3876.3	Standard polar	33892256
N-Acetylmuramate	[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC([H])(O)[C@]1([H])N=C(C)O)C(O)=O	2366.7	Standard non polar	33892256
N-Acetylmuramate	[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC([H])(O)[C@]1([H])N=C(C)O)C(O)=O	2293.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylmuramate,1TMS,isomer #1	CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	2195.9	Semi standard non polar	33892256
N-Acetylmuramate,1TMS,isomer #2	CC(O)=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	2202.2	Semi standard non polar	33892256
N-Acetylmuramate,1TMS,isomer #3	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	2202.6	Semi standard non polar	33892256
N-Acetylmuramate,1TMS,isomer #4	CC(=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	2260.8	Semi standard non polar	33892256
N-Acetylmuramate,1TMS,isomer #5	CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	2155.5	Semi standard non polar	33892256
N-Acetylmuramate,2TMS,isomer #1	CC(=N[C@H]1C(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	2214.2	Semi standard non polar	33892256
N-Acetylmuramate,2TMS,isomer #10	CC(=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2204.5	Semi standard non polar	33892256
N-Acetylmuramate,2TMS,isomer #2	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	2202.3	Semi standard non polar	33892256
N-Acetylmuramate,2TMS,isomer #3	CC(O)=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	2223.2	Semi standard non polar	33892256
N-Acetylmuramate,2TMS,isomer #4	CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	2146.7	Semi standard non polar	33892256
N-Acetylmuramate,2TMS,isomer #5	CC(=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	2224.2	Semi standard non polar	33892256
N-Acetylmuramate,2TMS,isomer #6	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	2229.2	Semi standard non polar	33892256
N-Acetylmuramate,2TMS,isomer #7	CC(O)=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	2175.1	Semi standard non polar	33892256
N-Acetylmuramate,2TMS,isomer #8	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	2262.5	Semi standard non polar	33892256
N-Acetylmuramate,2TMS,isomer #9	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	2182.0	Semi standard non polar	33892256
N-Acetylmuramate,3TMS,isomer #1	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	2217.0	Semi standard non polar	33892256
N-Acetylmuramate,3TMS,isomer #10	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2200.6	Semi standard non polar	33892256
N-Acetylmuramate,3TMS,isomer #2	CC(=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	2232.5	Semi standard non polar	33892256
N-Acetylmuramate,3TMS,isomer #3	CC(=N[C@H]1C(O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2186.6	Semi standard non polar	33892256
N-Acetylmuramate,3TMS,isomer #4	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	2224.8	Semi standard non polar	33892256
N-Acetylmuramate,3TMS,isomer #5	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	2205.7	Semi standard non polar	33892256
N-Acetylmuramate,3TMS,isomer #6	CC(O)=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	2209.6	Semi standard non polar	33892256
N-Acetylmuramate,3TMS,isomer #7	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	2229.0	Semi standard non polar	33892256
N-Acetylmuramate,3TMS,isomer #8	CC(=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2187.0	Semi standard non polar	33892256
N-Acetylmuramate,3TMS,isomer #9	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	2227.5	Semi standard non polar	33892256
N-Acetylmuramate,4TMS,isomer #1	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	2231.2	Semi standard non polar	33892256
N-Acetylmuramate,4TMS,isomer #2	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2205.9	Semi standard non polar	33892256
N-Acetylmuramate,4TMS,isomer #3	CC(=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2205.1	Semi standard non polar	33892256
N-Acetylmuramate,4TMS,isomer #4	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	2242.3	Semi standard non polar	33892256
N-Acetylmuramate,4TMS,isomer #5	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2215.2	Semi standard non polar	33892256
N-Acetylmuramate,5TMS,isomer #1	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2251.7	Semi standard non polar	33892256
N-Acetylmuramate,1TBDMS,isomer #1	CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O	2408.8	Semi standard non polar	33892256
N-Acetylmuramate,1TBDMS,isomer #2	CC(O)=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	2424.7	Semi standard non polar	33892256
N-Acetylmuramate,1TBDMS,isomer #3	CC(O)=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	2427.8	Semi standard non polar	33892256
N-Acetylmuramate,1TBDMS,isomer #4	CC(=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C	2505.7	Semi standard non polar	33892256
N-Acetylmuramate,1TBDMS,isomer #5	CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C	2418.2	Semi standard non polar	33892256
N-Acetylmuramate,2TBDMS,isomer #1	CC(=N[C@H]1C(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C	2659.0	Semi standard non polar	33892256
N-Acetylmuramate,2TBDMS,isomer #10	CC(=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2673.5	Semi standard non polar	33892256
N-Acetylmuramate,2TBDMS,isomer #2	CC(O)=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O	2632.6	Semi standard non polar	33892256
N-Acetylmuramate,2TBDMS,isomer #3	CC(O)=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O	2637.0	Semi standard non polar	33892256
N-Acetylmuramate,2TBDMS,isomer #4	CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C	2610.5	Semi standard non polar	33892256
N-Acetylmuramate,2TBDMS,isomer #5	CC(=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C	2683.1	Semi standard non polar	33892256
N-Acetylmuramate,2TBDMS,isomer #6	CC(O)=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	2643.8	Semi standard non polar	33892256
N-Acetylmuramate,2TBDMS,isomer #7	CC(O)=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C	2633.7	Semi standard non polar	33892256
N-Acetylmuramate,2TBDMS,isomer #8	CC(=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C	2677.4	Semi standard non polar	33892256
N-Acetylmuramate,2TBDMS,isomer #9	CC(O)=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C	2631.3	Semi standard non polar	33892256
N-Acetylmuramate,3TBDMS,isomer #1	CC(=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C	2877.6	Semi standard non polar	33892256
N-Acetylmuramate,3TBDMS,isomer #10	CC(=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2879.6	Semi standard non polar	33892256
N-Acetylmuramate,3TBDMS,isomer #2	CC(=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C	2906.2	Semi standard non polar	33892256
N-Acetylmuramate,3TBDMS,isomer #3	CC(=N[C@H]1C(O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2870.5	Semi standard non polar	33892256
N-Acetylmuramate,3TBDMS,isomer #4	CC(O)=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O	2870.6	Semi standard non polar	33892256
N-Acetylmuramate,3TBDMS,isomer #5	CC(O)=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C	2842.5	Semi standard non polar	33892256
N-Acetylmuramate,3TBDMS,isomer #6	CC(O)=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C	2860.7	Semi standard non polar	33892256
N-Acetylmuramate,3TBDMS,isomer #7	CC(=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C	2883.8	Semi standard non polar	33892256
N-Acetylmuramate,3TBDMS,isomer #8	CC(=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2892.5	Semi standard non polar	33892256
N-Acetylmuramate,3TBDMS,isomer #9	CC(O)=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C	2845.6	Semi standard non polar	33892256
N-Acetylmuramate,4TBDMS,isomer #1	CC(=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C	3075.4	Semi standard non polar	33892256
N-Acetylmuramate,4TBDMS,isomer #2	CC(=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3039.5	Semi standard non polar	33892256
N-Acetylmuramate,4TBDMS,isomer #3	CC(=N[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3081.0	Semi standard non polar	33892256
N-Acetylmuramate,4TBDMS,isomer #4	CC(O)=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C	3039.9	Semi standard non polar	33892256
N-Acetylmuramate,4TBDMS,isomer #5	CC(=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3065.5	Semi standard non polar	33892256
N-Acetylmuramate,5TBDMS,isomer #1	CC(=N[C@H]1C(O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3221.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylmuramate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w3c-9770000000-6ea5f3aa50ac02ceef70	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylmuramate GC-MS (5 TMS) - 70eV, Positive	splash10-000i-2521239000-848f1d85486e26e1ccb1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylmuramate 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate LC-ESI-QQ , negative-QTOF	splash10-0006-2090000000-c59d76c37f09e9eca3a8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate LC-ESI-QQ , negative-QTOF	splash10-000i-9300000000-c6df138f6c4ab6417c59	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate LC-ESI-QQ , negative-QTOF	splash10-000i-9000000000-55e3ebaf861e8b735486	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate LC-ESI-QQ , negative-QTOF	splash10-000i-9000000000-5b2b2975a5058255fb08	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate LC-ESI-QQ , negative-QTOF	splash10-000i-9000000000-88058a65b8efd6f05e46	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate LC-ESI-QQ , positive-QTOF	splash10-004l-0190000000-66ecbfcb7919cabff2d3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate LC-ESI-QQ , positive-QTOF	splash10-000i-0910000000-5c3a9f9f979ccddac74d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate LC-ESI-QQ , positive-QTOF	splash10-000i-1900000000-d14f3f8f84118002dfa5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate LC-ESI-QQ , positive-QTOF	splash10-000j-7900000000-471fe5d4e276658b1949	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate LC-ESI-QQ , positive-QTOF	splash10-000t-9200000000-6adb1379e733b7e32568	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate 20V, Negative-QTOF	splash10-000i-9000000000-1810df27f3e35e27f607	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate 10V, Negative-QTOF	splash10-000i-9200000000-e95563bae7228e910e00	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate 20V, Positive-QTOF	splash10-000i-2900000000-430a64e2453d7fb5e230	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate 40V, Positive-QTOF	splash10-000t-9200000000-de6c564d9edc459bf8a9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate 10V, Positive-QTOF	splash10-002r-0920000000-22b37e7c518af19310d5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate 40V, Positive-QTOF	splash10-000t-9200000000-c0d7500b262a7d7e8404	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate 20V, Positive-QTOF	splash10-000i-1900000000-71199c968272be0cb202	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate 10V, Positive-QTOF	splash10-002r-0910000000-a1354bedf1ac9db6c3c6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylmuramate 40V, Negative-QTOF	splash10-052u-9000000000-b9701ee162fa5c198fa7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmuramate 10V, Positive-QTOF	splash10-0fbc-0090000000-77705b9680f576293a4f	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmuramate 20V, Positive-QTOF	splash10-0zor-2190000000-a2225fd0cee643a4a97c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmuramate 40V, Positive-QTOF	splash10-0fi3-9570000000-18bd313b1db1b7d803ee	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmuramate 10V, Negative-QTOF	splash10-0udv-4190000000-937234965abe7cb8d291	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmuramate 20V, Negative-QTOF	splash10-0zmr-7390000000-092457bbe47b41978e3c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylmuramate 40V, Negative-QTOF	splash10-0pb9-9400000000-f12dba9036850e101fed	2015-09-15	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4575341

KEGG Compound ID

C02713

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

N-Acetylmuramic_acid

METLIN ID

Not Available

PubChem Compound

5462244

PDB ID

Not Available

ChEBI ID

21615

Food Biomarker Ontology

Not Available

VMH ID

ACMAM

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. Peptidoglycan recognition protein 1

General function:: Involved in N-acetylmuramoyl-L-alanine amidase activity
Specific function:: Pattern receptor that binds to murein peptidoglycans (PGN) of Gram-positive bacteria. Has bactericidal activity towards Gram-positive bacteria. May kill Gram-positive bacteria by interfering with peptidoglycan biosynthesis. Binds also to Gram-negative bacteria, and has bacteriostatic activity towards Gram-negative bacteria. Plays a role in innate immunity.
Gene Name:: PGLYRP1
Uniprot ID:: O75594
Molecular weight:: Not Available

Reactions

N-Acetylmuramoyl-Ala + Water → N-Acetylmuramate + L-Alanine	details

Enzyme Details

2. Peptidoglycan recognition protein 3

General function:: Involved in N-acetylmuramoyl-L-alanine amidase activity
Specific function:: Pattern receptor that binds to murein peptidoglycans (PGN) of Gram-positive bacteria. Has bactericidal activity towards Gram-positive bacteria. May kill Gram-positive bacteria by interfering with peptidoglycan biosynthesis. Binds also to Gram-negative bacteria, and has bacteriostatic activity towards Gram-negative bacteria. Plays a role in innate immunity.
Gene Name:: PGLYRP3
Uniprot ID:: Q96LB9
Molecular weight:: Not Available

Reactions

N-Acetylmuramoyl-Ala + Water → N-Acetylmuramate + L-Alanine	details

Enzyme Details

3. Peptidoglycan recognition protein 4

General function:: Not Available
Specific function:: Pattern receptor that binds to murein peptidoglycans (PGN) of Gram-positive bacteria. Has bactericidal activity towards Gram-positive bacteria. May kill Gram-positive bacteria by interfering with peptidoglycan biosynthesis. Binds also to Gram-negative bacteria, and has bacteriostatic activity towards Gram-negative bacteria. Plays a role in innate immunity.
Gene Name:: PGLYRP4
Uniprot ID:: Q96LB8
Molecular weight:: Not Available

Reactions

N-Acetylmuramoyl-Ala + Water → N-Acetylmuramate + L-Alanine	details

Enzyme Details

4. N-acetylmuramoyl-L-alanine amidase

General function:: Not Available
Specific function:: May play a scavenger role by digesting biologically active peptidoglycan (PGN) into biologically inactive fragments. Has no direct bacteriolytic activity.
Gene Name:: PGLYRP2
Uniprot ID:: Q96PD5
Molecular weight:: Not Available

Reactions

N-Acetylmuramoyl-Ala + Water → N-Acetylmuramate + L-Alanine	details

Showing metabocard for N-Acetylmuramate (HMDB0060493)

MOL for HMDB0060493 (N-Acetylmuramate)

3D MOL for HMDB0060493 (N-Acetylmuramate)

3D SDF for HMDB0060493 (N-Acetylmuramate)

3D-SDF for HMDB0060493 (N-Acetylmuramate)

PDB for HMDB0060493 (N-Acetylmuramate)

3D PDB for HMDB0060493 (N-Acetylmuramate)

SMILES for HMDB0060493 (N-Acetylmuramate)

INCHI for HMDB0060493 (N-Acetylmuramate)

Structure for HMDB0060493 (N-Acetylmuramate)

3D Structure for HMDB0060493 (N-Acetylmuramate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions