MiMeDB: Showing metabocard for N-acetyl-alpha-D-muramate 1-phosphate (MMDBc0056124)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:17:24 UTC

Update Date

2025-10-07 16:09:34 UTC

Metabolite ID

MMDBc0056124

Metabolite Identification

Common Name

N-acetyl-alpha-D-muramate 1-phosphate

Description

N-acetyl-alpha-D-muramate 1-phosphate is a phosphorylated derivative of muramic acid, belonging to the class of amino sugars. There is limited literature available on this metabolite, indicating a need for further research to elucidate its biological significance and potential roles in metabolism.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222172D          

 30 30  0  0  1  0            999 V2000
    0.0000    2.4750    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
   -0.7145    2.0625    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
   -1.4289    2.4750    0.0000 C   0  0  0  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   -0.4125    0.0000 N   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
   -0.0000   -1.6500    0.0000 O   0  5  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
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    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  1  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
 21  4  1  0  0  0  0
  9 21  1  6  0  0  0
 22  6  1  0  0  0  0
 22 11  1  0  0  0  0
 11 23  1  6  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 23  1  0  0  0  0
  4 25  1  6  0  0  0
  6 26  1  6  0  0  0
  7 27  1  1  0  0  0
  8 28  1  1  0  0  0
  9 29  1  6  0  0  0
 11 30  1  1  0  0  0
M  CHG  3  14  -1  17  -1  18  -1
M  END


  Mrv1652306172222172D          

 30 30  0  0  1  0            999 V2000
    0.0000    2.4750    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
   -0.7145    2.0625    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
   -1.4289    2.4750    0.0000 C   0  0  0  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   -0.4125    0.0000 N   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
   -0.0000   -1.6500    0.0000 O   0  5  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
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    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  1  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
 21  4  1  0  0  0  0
  9 21  1  6  0  0  0
 22  6  1  0  0  0  0
 22 11  1  0  0  0  0
 11 23  1  6  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 23  1  0  0  0  0
  4 25  1  6  0  0  0
  6 26  1  6  0  0  0
  7 27  1  1  0  0  0
  8 28  1  1  0  0  0
  9 29  1  6  0  0  0
 11 30  1  1  0  0  0
M  CHG  3  14  -1  17  -1  18  -1
M  END
> <DATABASE_ID>
MMDBc0056124

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11-/m1/s1

> <INCHI_KEY>
DTSXRQWOCZUNPL-YVNCZSHWSA-K

> <FORMULA>
C11H17NO11P

> <MOLECULAR_WEIGHT>
370.228

> <EXACT_MASS>
370.055568109

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.9481260434898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2R,3R,4R,5S,6R)-2-(hydrogen phosphonooxy)-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}propanoate

> <JCHEM_LOGP>
-2.5891378064698007

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.563398245431206

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.790211387182036

> <JCHEM_PKA_STRONGEST_BASIC>
1.5457690879133124

> <JCHEM_POLAR_SURFACE_AREA>
204.05999999999997

> <JCHEM_REFRACTIVITY>
94.0147

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2R,3R,4R,5S,6R)-2-(hydrogen phosphonooxy)-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   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      -1.334   3.850   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      -2.667   4.620   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       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0       2.667  -3.080   0.000  0.00  0.00           P+0
HETATM   25  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   30  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   21   25                                             
CONECT    5    2   12   14                                                  
CONECT    6    3    8   22   26                                             
CONECT    7    9   11   12   27                                             
CONECT    8    6    9   15   28                                             
CONECT    9    7    8   21   29                                             
CONECT   10    4   16   17                                                  
CONECT   11    7   22   23   30                                             
CONECT   12    5    7                                                       
CONECT   13    3                                                            
CONECT   14    5                                                            
CONECT   15    8                                                            
CONECT   16   10                                                            
CONECT   17   10                                                            
CONECT   18   24                                                            
CONECT   19   24                                                            
CONECT   20   24                                                            
CONECT   21    4    9                                                       
CONECT   22    6   11                                                       
CONECT   23   11   24                                                       
CONECT   24   18   19   20   23                                             
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30   11                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

Synonyms

Value	Source
N-Acetyl-a-D-muramate 1-phosphate	Generator
N-Acetyl-a-D-muramic acid 1-phosphoric acid	Generator
N-Acetyl-alpha-D-muramic acid 1-phosphoric acid	Generator
N-Acetyl-α-D-muramate 1-phosphate	Generator
N-Acetyl-α-D-muramic acid 1-phosphoric acid	Generator

Molecular Formula

C₁₁H₁₇NO₁₁P

Average Mass

370.228

Monoisotopic Mass

370.055568109

IUPAC Name

(2R)-2-{[(2R,3R,4R,5S,6R)-2-(hydrogen phosphonooxy)-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}propanoate

Traditional Name

(2R)-2-{[(2R,3R,4R,5S,6R)-2-(hydrogen phosphonooxy)-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}propanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11-/m1/s1

InChI Key

DTSXRQWOCZUNPL-YVNCZSHWSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

Muramic_acid
N-acyl-alpha-hexosamine
Monosaccharide phosphate
Sugar acid
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Alcohol
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-2.6	ChemAxon
pKa (Strongest Acidic)	0.79	ChemAxon
pKa (Strongest Basic)	1.55	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	204.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.01 m³·mol⁻¹	ChemAxon
Polarizability	30.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	N-acetyl-alpha-D-muramate 1-phosphate_TMS_1	CC([O-])=N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)[O-]	standard non polar	2025-10-24	2213.21
Gas Chromatography	N-acetyl-alpha-D-muramate 1-phosphate_TMS_2	CC([O-])=N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]	standard non polar	2025-10-24	1987.36
Gas Chromatography	N-acetyl-alpha-D-muramate 1-phosphate_TMS_3	CC([O-])=N[C@H]1[C@@H](OP(=O)([O-])O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]	standard non polar	2025-10-24	2129.19
Gas Chromatography	N-acetyl-alpha-D-muramate 1-phosphate_TMS_4	CC([O-])=N[C@H]1[C@@H](OP(=O)([O-])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-]	standard non polar	2025-10-24	2482.66
Gas Chromatography	N-acetyl-alpha-D-muramate 1-phosphate_TMS_5	CC([O-])=N[C@H]1[C@@H](OP(=O)([O-])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-]	standard non polar	2025-10-24	2073.08
Gas Chromatography	N-acetyl-alpha-D-muramate 1-phosphate_TMS_6	CC([O-])=N[C@H]1[C@@H](OP(=O)([O-])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-]	standard non polar	2025-10-24	1899.12
Gas Chromatography	N-acetyl-alpha-D-muramate 1-phosphate_TMS_7	CC([O-])=N[C@H]1[C@@H](OP(=O)([O-])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-]	standard non polar	2025-10-24	1509.4
Gas Chromatography	N-acetyl-alpha-D-muramate 1-phosphate_TMS_1	CC([O-])=N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)[O-]	standard polar	2025-10-24	1488.97
Gas Chromatography	N-acetyl-alpha-D-muramate 1-phosphate_TMS_2	CC([O-])=N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]	standard polar	2025-10-24	2320.11
Gas Chromatography	N-acetyl-alpha-D-muramate 1-phosphate_TMS_3	CC([O-])=N[C@H]1[C@@H](OP(=O)([O-])O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-]	standard polar	2025-10-24	2277.17
Gas Chromatography	N-acetyl-alpha-D-muramate 1-phosphate_TMS_4	CC([O-])=N[C@H]1[C@@H](OP(=O)([O-])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-]	standard polar	2025-10-24	1689.46
Gas Chromatography	N-acetyl-alpha-D-muramate 1-phosphate_TMS_5	CC([O-])=N[C@H]1[C@@H](OP(=O)([O-])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-]	standard polar	2025-10-24	2219.04
Gas Chromatography	N-acetyl-alpha-D-muramate 1-phosphate_TMS_6	CC([O-])=N[C@H]1[C@@H](OP(=O)([O-])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-]	standard polar	2025-10-24	2372.15
Gas Chromatography	N-acetyl-alpha-D-muramate 1-phosphate_TMS_7	CC([O-])=N[C@H]1[C@@H](OP(=O)([O-])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-]	standard polar	2025-10-24	1719.96

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

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

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	4	Human

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

76963007

KEGG Compound ID

Not Available

BioCyc ID

CPD0-1643

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129320300

PDB ID

Not Available

ChEBI ID

137594

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

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

Showing metabocard for N-acetyl-alpha-D-muramate 1-phosphate (MMDBc0056124)

MOL for #<Metabolite:0x00007fade0a81020>

3D MOL for #<Metabolite:0x00007fade0a81020>

3D SDF for #<Metabolite:0x00007fade0a81020>

3D-SDF for #<Metabolite:0x00007fade0a81020>

PDB for #<Metabolite:0x00007fade0a81020>

3D PDB for #<Metabolite:0x00007fade0a81020>

SMILES for #<Metabolite:0x00007fade0a81020>

INCHI for #<Metabolite:0x00007fade0a81020>

Structure for #<Metabolite:0x00007fade0a81020>

3D Structure for #<Metabolite:0x00007fade0a81020>