MiMeDB: Showing metabocard for N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramic acid (MMDBc0031622)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:41:46 UTC

Update Date

2022-08-31 18:22:35 UTC

Metabolite ID

MMDBc0031622

Metabolite Identification

Common Name

N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramic acid

Description

N-acetyl-d-glucosamine(anhydrous)n-acetylmuramic acid belongs to the class of Hexoses. These are monosaccharides in which the sugar unit is a hexose. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10101207452D          

 33 35  0  0  1  0            999 V2000
    3.7775   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -3.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7579    1.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4720    2.2751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6588    2.4145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1316    1.7799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3184    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    2.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    1.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    3.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    2.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    1.3619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -1.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -2.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -2.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 22  1  0  0  0  0
 18 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 26 28  1  0  0  0  0
 12 29  1  0  0  0  0
  9 29  1  0  0  0  0
 30  8  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END


  Mrv0541 10101207452D          

 33 35  0  0  1  0            999 V2000
    3.7775   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -3.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7579    1.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4720    2.2751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6588    2.4145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1316    1.7799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3184    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    2.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    1.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    3.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    2.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    1.3619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -1.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -2.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -2.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 22  1  0  0  0  0
 18 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 26 28  1  0  0  0  0
 12 29  1  0  0  0  0
  9 29  1  0  0  0  0
 30  8  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031622

> <DATABASE_NAME>
MIME

> <SMILES>
CC(OC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)C2COC(O2)C1N=C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/t6?,9-,10?,11-,12?,13-,14-,15?,16?,18?,19+/m1/s1

> <INCHI_KEY>
MWWQKONGFKUAEK-AJSMYUJSSA-N

> <FORMULA>
C19H30N2O12

> <MOLECULAR_WEIGHT>
478.4477

> <EXACT_MASS>
478.179874434

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47353442199723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(1-hydroxyethylidene)amino]-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-1.972592711611884

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.9004035077916965

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3408552979314616

> <JCHEM_PKA_STRONGEST_BASIC>
1.644858407996105

> <JCHEM_POLAR_SURFACE_AREA>
209.32000000000002

> <JCHEM_REFRACTIVITY>
103.40230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(1-hydroxyethylidene)amino]-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  C   UNK     0       7.051  -2.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.280  -3.873   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.049  -5.207   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.277  -6.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       8.589  -5.209   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.740  -3.871   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.971  -2.537   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.008  -1.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.194  -1.737   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.223  -3.066   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.381  -2.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.980  -1.040   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.713  -1.011   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.698   0.173   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.164   1.618   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.148   2.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.614   4.247   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.097   4.507   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.112   3.323   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.594   3.583   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.061   5.027   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.646   1.878   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.563   5.952   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.599   5.431   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       6.666   2.542   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       7.200   1.098   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.717   0.838   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.215  -0.087   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.933  -0.219   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       2.485  -3.185   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.478  -4.362   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.955  -5.811   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.003  -4.573   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   30                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   15                                                       
CONECT   23   18                                                            
CONECT   24   17                                                            
CONECT   25   16   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   12    9                                                       
CONECT   30    8   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

Synonyms

Value	Source
N-Acetyl-D-glucosamine(anhydrous)N-acetylmuramate	Generator
2-[(2-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(1-hydroxyethylidene)amino]-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoate	Generator

Molecular Formula

C₁₉H₃₀N₂O₁₂

Average Mass

478.4477

Monoisotopic Mass

478.179874434

IUPAC Name

2-[(2-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(1-hydroxyethylidene)amino]-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid

Traditional Name

2-[(2-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(1-hydroxyethylidene)amino]-6,8-dioxabicyclo[3.2.1]octan-3-yl)oxy]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(OC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)C2COC(O2)C1N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/t6?,9-,10?,11-,12?,13-,14-,15?,16?,18?,19+/m1/s1

InChI Key

MWWQKONGFKUAEK-AJSMYUJSSA-N

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

N-acyl-alpha-hexosamine
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxepane
Oxane
Meta-dioxolane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	13.4 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	1.64	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.32 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.4 m³·mol⁻¹	ChemAxon
Polarizability	45.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08i9-0010900000-bbda29640fb7ebab3ed5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ug0-1192400000-6c73ff68782ebdf56004	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f79-8988100000-835c46c0f926ef131820	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05br-7255900000-f681ebb93205104715f5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-5294700000-fd1526243bddae3345fa	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059i-9471000000-f13f57a4b77de3859153	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)		2022-08-20	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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0019279	Water	N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramic acid	1,6-anhydro-N-acetylmuramyl-L-alanine amidase AmpD	Amide hydrolysis	PathBank	31602464
MMDBr0019280	Water	N-Acetyl-D-glucosamine	Beta-hexosaminidase	Cleavage of GlcNAc linked beta-1,4 to MurNAc tripeptides	PathBank	31602464

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45479497

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramic acid (MMDBc0031622)

MOL for #<Metabolite:0x0000564aee4ad398>

3D MOL for #<Metabolite:0x0000564aee4ad398>

3D SDF for #<Metabolite:0x0000564aee4ad398>

3D-SDF for #<Metabolite:0x0000564aee4ad398>

PDB for #<Metabolite:0x0000564aee4ad398>

3D PDB for #<Metabolite:0x0000564aee4ad398>

SMILES for #<Metabolite:0x0000564aee4ad398>

INCHI for #<Metabolite:0x0000564aee4ad398>

Structure for #<Metabolite:0x0000564aee4ad398>

3D Structure for #<Metabolite:0x0000564aee4ad398>