MiMeDB: Showing metabocard for N-Acetylmuramic acid 6-phosphate (MMDBc0030082)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:53:14 UTC

Update Date

2022-08-31 17:39:34 UTC

Metabolite ID

MMDBc0030082

Metabolite Identification

Common Name

N-Acetylmuramic acid 6-phosphate

Description

N-acetylmuramic acid 6-phosphate is a member of the chemical class known as Sugar Acids and Derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group. The enzyme MurQ is an N-acetylmuramic acid 6-phosphate (MurNAc 6-phosphate) hydrolase (or etherase) that hydrolyzes the lactyl side chain from MurNAc 6-phosphate and generates GlcNAc 6-phosphate. (PMID 18837509 ). It is a key component of peptidoglycan synthesis. The peptidoglycan synthesis pathway starts at the cytoplasm, where in six steps the peptidoglycan precursor a UDP-N-acetylmuramoyl-pentapeptide is synthesized. This precursor is then attached to the memberane acceptor all-trans-undecaprenyl phosphate, generating a N-acetylmuramoyl-pentapeptide-diphosphoundecaprenol, also known as lipid I. Another transferase then adds UDP-N-acetyl-alpha-D-glucosamine, yielding the complete monomeric unit a lipid , also known as lipid . This final lipid intermediate is transferred through the membrane. The peptidoglycan monomers are then polymerized on the outside surface by glycosyltransferases, which form the linear glycan chains, and transpeptidases, which catalyze the formation of peptide crosslinks.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08131209312D          

 30 30  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
   -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
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.9520    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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 P   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  5  1  0  0  0  0
  8 14  1  6  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
  9 22  1  1  0  0  0
 23  6  1  0  0  0  0
 23 11  1  0  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 21  1  0  0  0  0
  4 25  1  1  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
 30 11  1  0  0  0  0
M  END


  Mrv0541 08131209312D          

 30 30  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
   -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
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.9520    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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 P   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  5  1  0  0  0  0
  8 14  1  6  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
  9 22  1  1  0  0  0
 23  6  1  0  0  0  0
 23 11  1  0  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 21  1  0  0  0  0
  4 25  1  1  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
 30 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030082

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
NMEMTQKUEVNSPV-MKFCKLDKSA-N

> <FORMULA>
C11H20NO11P

> <MOLECULAR_WEIGHT>
373.2504

> <EXACT_MASS>
373.077396999

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
32.01251907938999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-2.519624630541628

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5223545523365845

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9747557341879824

> <JCHEM_PKA_STRONGEST_BASIC>
1.5831936756350895

> <JCHEM_POLAR_SURFACE_AREA>
195.56999999999996

> <JCHEM_REFRACTIVITY>
73.749

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MurNAc 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   25  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6   21                                                       
CONECT    4    1   10   22   25                                             
CONECT    5    2   12   13                                                  
CONECT    6    3    8   23   26                                             
CONECT    7    9   11   12   27                                             
CONECT    8    6    9   14   28                                             
CONECT    9    7    8   22   29                                             
CONECT   10    4   15   16                                                  
CONECT   11    7   17   23   30                                             
CONECT   12    5    7                                                       
CONECT   13    5                                                            
CONECT   14    8                                                            
CONECT   15   10                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   24                                                            
CONECT   19   24                                                            
CONECT   20   24                                                            
CONECT   21    3   24                                                       
CONECT   22    4    9                                                       
CONECT   23    6   11                                                       
CONECT   24   18   19   20   21                                             
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
2-Acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucose	ChEBI
MurNAc 6-phosphate	ChEBI
MurNAc-6-p	ChEBI
N-Acetylmuramate 6-phosphate	Kegg
MurNAc 6-phosphoric acid	Generator
N-Acetylmuramic acid 6-phosphoric acid	Generator

Molecular Formula

C₁₁H₂₀NO₁₁P

Average Mass

373.2504

Monoisotopic Mass

373.077396999

IUPAC Name

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

Traditional Name

MurNAc 6-phosphate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

muramic acids (CHEBI:47968 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	22.4 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.5	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	0.97	ChemAxon
pKa (Strongest Basic)	1.58	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	195.57 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	73.75 m³·mol⁻¹	ChemAxon
Polarizability	32.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_9) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-1029000000-91a85bd06c7e6f2a602e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pc1-4095000000-765e64ae1c8ee55f70c8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-4490000000-dbb75ae4c20320c9fb0f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-7529000000-291786395a609519cc42	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9001000000-6e876db83c1a2f929948	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-7c4ea65d6b40613925ef	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (retained)	2025-10-23	559.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	405.5
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	77.9
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	263.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	293.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	231.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	471.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	785.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	711.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	146.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	332.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	165.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	41.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	498.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	565.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	58.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	243.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	680.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	567.5

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_1	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	standard non polar	2025-10-23	2108.2
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_2	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	standard non polar	2025-10-23	2246.28
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_3	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2590.75
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_4	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1566.87
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_5	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	standard non polar	2025-10-23	1559.35
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_6	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2023.61
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_7	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	standard non polar	2025-10-23	2550.97
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_8	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1801.24
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_9	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	standard non polar	2025-10-23	1848.98
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_10	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2415.08
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_11	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2043.75
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_12	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	standard non polar	2025-10-23	2259.18
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_13	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2307.32
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_14	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	1559.11
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_15	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1637.23
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_16	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	standard non polar	2025-10-23	2281.57
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_17	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2077.37
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_18	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[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	standard non polar	2025-10-23	1527.94
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_19	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O[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	standard non polar	2025-10-23	1938.03
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_20	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2270.98
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_21	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	standard non polar	2025-10-23	1882.23
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_22	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1953.27
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_23	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	standard non polar	2025-10-23	2365.0
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_24	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1806.57
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_25	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	1140.93
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_26	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1537.35
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_27	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	standard non polar	2025-10-23	2109.54
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_28	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O[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	standard non polar	2025-10-23	2186.83
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_29	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	460.464
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_30	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1855.56
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_31	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[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	standard non polar	2025-10-23	1676.21
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_32	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[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	standard non polar	2025-10-23	3137.11
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_33	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O[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	standard non polar	2025-10-23	1828.5
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_34	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[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	standard non polar	2025-10-23	1975.9
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_35	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1409.98
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_36	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	standard non polar	2025-10-23	2392.97
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_37	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2528.97
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_38	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[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	standard non polar	2025-10-23	1630.69
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_39	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	2023.82
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_40	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1510.04
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_41	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[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	standard non polar	2025-10-23	1728.52
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_42	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[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	standard non polar	2025-10-23	2217.14
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_43	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[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	standard non polar	2025-10-23	1657.99
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_44	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[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	standard non polar	2025-10-23	1883.36
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_45	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2007.91
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_46	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[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	standard non polar	2025-10-23	1802.01
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_47	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[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	standard non polar	2025-10-23	1254.48
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_1	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	standard polar	2025-10-23	2561.32
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_2	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	standard polar	2025-10-23	2641.06
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_3	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	2001.92
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_4	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2084.51
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_5	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	standard polar	2025-10-23	1943.77
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_6	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	3338.65
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_7	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	standard polar	2025-10-23	1157.89
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_8	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1763.78
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_9	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	standard polar	2025-10-23	2252.95
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_10	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	2460.37
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_11	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2304.41
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_12	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	standard polar	2025-10-23	2882.39
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_13	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2451.94
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_14	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	1958.01
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_15	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2095.85
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_16	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	standard polar	2025-10-23	1254.89
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_17	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	1944.67
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_18	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[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	standard polar	2025-10-23	1515.01
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_19	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O[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	standard polar	2025-10-23	2605.11
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_20	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1102.37
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_21	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	standard polar	2025-10-23	1514.92
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_22	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2207.14
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_23	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	standard polar	2025-10-23	1604.56
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_24	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2082.21
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_25	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	2482.17
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_26	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2215.95
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_27	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O	standard polar	2025-10-23	1548.56
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_28	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O[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	standard polar	2025-10-23	2125.75
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_29	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	2085.44
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_30	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	945.616
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_31	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[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	standard polar	2025-10-23	1911.98
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_32	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[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	standard polar	2025-10-23	2940.07
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_33	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O)O[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	standard polar	2025-10-23	2414.71
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_34	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[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	standard polar	2025-10-23	3395.81
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_35	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1321.31
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_36	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O	standard polar	2025-10-23	2198.68
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_37	CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2102.36
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_38	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[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	standard polar	2025-10-23	1194.59
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_39	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	2537.0
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_40	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2506.48
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_41	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[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	standard polar	2025-10-23	2736.63
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_42	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O)O[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	standard polar	2025-10-23	1262.48
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_43	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[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	standard polar	2025-10-23	1438.23
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_44	CC(=N[C@H]1C(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[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	standard polar	2025-10-23	1368.42
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_45	CC(O)=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[C@H](C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	961.473
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_46	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[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	standard polar	2025-10-23	1878.6
Gas Chromatography	N-Acetylmuramic acid 6-phosphate_TMS_47	CC(=N[C@H]1C(O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[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	standard polar	2025-10-23	2659.54

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	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16698

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24798720

PDB ID

Not Available

ChEBI ID

47968

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]
Kanehisa M, Goto S, Sato Y, Furumichi M, Tanabe M: KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 2012 Jan;40(Database issue):D109-14. doi: 10.1093/nar/gkr988. Epub 2011 Nov 10. [PubMed:22080510 ]

Showing metabocard for N-Acetylmuramic acid 6-phosphate (MMDBc0030082)

MOL for #<Metabolite:0x00007fadc4c0e080>

3D MOL for #<Metabolite:0x00007fadc4c0e080>

3D SDF for #<Metabolite:0x00007fadc4c0e080>

3D-SDF for #<Metabolite:0x00007fadc4c0e080>

PDB for #<Metabolite:0x00007fadc4c0e080>

3D PDB for #<Metabolite:0x00007fadc4c0e080>

SMILES for #<Metabolite:0x00007fadc4c0e080>

INCHI for #<Metabolite:0x00007fadc4c0e080>

Structure for #<Metabolite:0x00007fadc4c0e080>

3D Structure for #<Metabolite:0x00007fadc4c0e080>