MiMeDB: Showing metabocard for N'-monoacetylchitobiose-6'-phosphate (MMDBc0053493)

Microbial

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:26:13 UTC

Update Date

2025-10-07 16:08:19 UTC

Metabolite ID

MMDBc0053493

Metabolite Identification

Common Name

N'-monoacetylchitobiose-6'-phosphate

Description

N'-monoacetylchitobiose-6'-phosphate is a phospho-derivative of a disaccharide belonging to the class of glycosaminoglycans. There is limited literature available on this metabolite, indicating that further research is needed to fully understand its biological significance and functions.

Structure

MOL SDF PDB SMILES InChI


  Mrv1572010081512442D          

 30 31  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.8875    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
   -3.5723   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.7125    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
    0.7144   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 26  1  0  0  0  0
 22 29  1  0  0  0  0
  8 30  1  0  0  0  0
M  CHG  3  13  -1  15  -1  29   1
M  RAD  1  29   2
M  END


  Mrv1572010081512442D          

 30 31  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.8875    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
   -3.5723   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.7125    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
    0.7144   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 26  1  0  0  0  0
 22 29  1  0  0  0  0
  8 30  1  0  0  0  0
M  CHG  3  13  -1  15  -1  29   1
M  RAD  1  29   2
M  END
> <DATABASE_ID>
MMDBc0053493

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)NC1C(O)C(O)C(COP([O-])([O-])=O)OC1OC1C(O)C([N+])C(O)OC1CO

> <INCHI_IDENTIFIER>
InChI=1S/C14H25N2O13P/c1-4(18)16-8-11(21)9(19)6(3-26-30(23,24)25)28-14(8)29-12-5(2-17)27-13(22)7(15)10(12)20/h5-14,17,19-22H,2-3H2,1H3,(H,16,18)(H2,23,24,25)/q+1/p-2

> <INCHI_KEY>
SZDRCIPVAHRODM-UHFFFAOYSA-L

> <FORMULA>
C14H23N2O13P

> <MOLECULAR_WEIGHT>
458.313

> <EXACT_MASS>
458.094324387

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.78474890782891

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-({3-acetamido-4,5-dihydroxy-6-[(phosphonatooxy)methyl]oxan-2-yl}oxy)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azaniumyl

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-6.114144579542613

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.248918597123285

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.223143938595582

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981623328522251

> <JCHEM_POLAR_SURFACE_AREA>
253.41999999999993

> <JCHEM_REFRACTIVITY>
88.20290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-({3-acetamido-4,5-dihydroxy-6-[(phosphonatooxy)methyl]oxan-2-yl}oxy)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ammonio

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-15         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0       0.000  -9.240   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0       0.000 -10.780   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0       1.540  -9.240   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.540  -9.240   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -6.668  -6.930   0.000  0.00  0.00           N+1
HETATM   30  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   30                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    9   17                                                       
CONECT   17   16    5   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   19                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   22                                                            
CONECT   30    8                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

Synonyms

Value	Source
N'-monoacetylchitobiose-6'-phosphoric acid	Generator

Molecular Formula

C₁₄H₂₃N₂O₁₃P

Average Mass

458.313

Monoisotopic Mass

458.094324387

IUPAC Name

[5-({3-acetamido-4,5-dihydroxy-6-[(phosphonatooxy)methyl]oxan-2-yl}oxy)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azaniumyl

Traditional Name

[5-({3-acetamido-4,5-dihydroxy-6-[(phosphonatooxy)methyl]oxan-2-yl}oxy)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ammonio

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)C(O)C(COP([O-])([O-])=O)OC1OC1C(O)C([N+])C(O)OC1CO

InChI Identifier

InChI=1S/C14H25N2O13P/c1-4(18)16-8-11(21)9(19)6(3-26-30(23,24)25)28-14(8)29-12-5(2-17)27-13(22)7(15)10(12)20/h5-14,17,19-22H,2-3H2,1H3,(H,16,18)(H2,23,24,25)/q+1/p-2

InChI Key

SZDRCIPVAHRODM-UHFFFAOYSA-L

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
Disaccharide phosphate
O-glycosyl compound
Glycosyl compound
Disaccharide
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Hemiacetal
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
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
Water Solubility	35.6 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-6.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	253.42 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.2 m³·mol⁻¹	ChemAxon
Polarizability	39.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

Name	SMPDB/PathBank	Species
Chitobiose Degradation		Escherichia coli Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Acinetobacter sp. ADP1 Escherichia coli CFT073 Myxococcus xanthus DK 1622 Klebsiella pneumoniae Bacillus cereus Pseudomonas fluorescens Pf-5 Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Acidaminococcus fermentans DSM 20731 Acidaminococcus intestini RyC-MR95 Acinetobacter baumannii Anaerostipes caccae Anaerostipes hadrus Bacillus cereus AH187 (F4810/72) Bacillus halodurans C-125 Bacteroides cellulosilyticus Blautia obeum ATCC 29174 Brevibacillus brevis NBRC 100599 Clostridium beijerinckii NCIMB 8052 Enterococcus faecalis Geobacter metallireducens Methylobacterium nodulans Parabacteroides distasonis Parabacteroides distasonis ATCC 8503 Burkholderia cepacia Bradyrhizobium japonicum Mesorhizobium loti Acidiphilium cryptum Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella sonnei Vibrio vulnificus Bacteroides uniformis Syntrophomonas wolfei Desulfovibrio salexigens Acidithiobacillus ferrooxidans Cytophaga hutchinsonii Rhodopseudomonas palustris Streptococcus equinus Enterococcus gallinarum Bacillus licheniformis Bacillus mycoides Bacillus thuringiensis Clostridium butyricum Lactobacillus plantarum Lactobacillus sakei Listeria monocytogenes Pelobacter propionicus Enterococcus avium Veillonella atypica Veillonella dispar Enterococcus cecorum Mitsuokella multacida Burkholderia vietnamiensis Holdemania filiformis Enterobacter cancerogenus Bacillus clausii Bacillus selenitireducens Achromobacter xylosoxidans Burkholderia multivorans Burkholderia cenocepacia Syntrophobacter fumaroxidans Citrobacter youngae Collinsella stercoris Burkholderia ambifaria Ilyobacter polytropus Alicycliphilus denitrificans Desulfovibrio magneticus Methylocella silvestris Escherichia albertii Dialister invisus Geobacter bemidjiensis Geobacter lovleyi Streptococcus gallolyticus Bacteroides intestinalis Bacteroides oleiciplenus Blautia obeum Clostridium beijerinckii Enterococcus faecium Klebsiella variicola Lactobacillus rhamnosus Veillonella parvula Achromobacter xylosoxidans A8 Acinetobacter baumannii SDF Acinetobacter baumannii ACICU Acinetobacter baumannii AB0057 Acinetobacter baumannii AB307-0294 Bacillus cereus ATCC 10987 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus licheniformis ATCC 14580 Bacillus clausii KSM-K16 Bacillus cereus B4264 Bacillus cereus AH820 Bacillus cereus G9842 Bacillus cereus Q1 Bradyrhizobium japonicum USDA 110 Citrobacter koseri ATCC BAA-895 Dyadobacter fermentans DSM 18053 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Lactobacillus plantarum WCFS1 Lactobacillus acidophilus NCFM Lactobacillus sakei subsp. sakei 23K Laribacter hongkongensis HLHK9 Mesorhizobium loti MAFF303099 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Escherichia coli 042 Pediococcus pentosaceus ATCC 25745 Proteus mirabilis HI4320 Pseudomonas fluorescens Pf0-1 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella flexneri 5 str. 8401 Spirosoma linguale DSM 74 Vibrio parahaemolyticus RIMD 2210633 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Bacteroides cellulosilyticus DSM 14838 Bacteroides intestinalis DSM 17393 Bacteroides oleiciplenus YIT 12058 Bacteroides uniformis ATCC 8492 Bacteroides sp. D20 Parabacteroides sp. D13 Spirosoma linguale Beijerinckia indica Bradyrhizobium elkanii Methylobacterium mesophilicum Methylobacterium mesophilicum SR1.6/6 Azorhizobium caulinodans Xanthobacter autotrophicus Alcaligenes faecalis Burkholderia cepacia GG4 Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Hafnia alvei Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Legionella pneumophila Francisella tularensis Vibrio parahaemolyticus Vibrio mimicus Collinsella stercoris DSM 13279 Bacillus infantis NRRL B-14911 Listeria grayi Listeria grayi DSM 20601 Listeria monocytogenes 10403S Enterococcus asini ATCC 700915 Enterococcus cecorum DSM 20682 = ATCC 43198 Enterococcus dispar ATCC 51266 Enterococcus phoeniculicola ATCC BAA-412 Lactobacillus rhamnosus LMS2-1 Lactobacillus mucosae LM1 Pediococcus pentosaceus Lactococcus garvieae Butyricicoccus pullicaecorum Butyricicoccus pullicaecorum 1.2 Clostridium butyricum E4 str. BoNT E BL5262 Clostridium celatum DSM 1785 Clostridium sartagoforme AAU1 Anaerostipes caccae DSM 14662 Clostridium asparagiforme DSM 15981 Eggerthia catenaformis OT 569 = DSM 20559 [Clostridium] innocuum 2959 Holdemania filiformis DSM 12042 Kandleria vitulina Kandleria vitulina DSM 20405 Acidaminococcus intestini Phascolarctobacterium succinatutens YIT 12067 Mitsuokella multacida DSM 20544 Dialister invisus DSM 15470 Dialister succinatiphilus Dialister succinatiphilus YIT 11850 Megasphaera elsdenii Veillonella atypica ACS-049-V-Sch6 Veillonella dispar ATCC 17748 Bordetella pertussis Tohama I Bordetella parapertussis 12822 Ralstonia eutropha H16 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Clostridioides difficile 630 Clostridioides difficile NAP08 Bacillus cytotoxicus NVH 391-98 Streptococcus pasteurianus ATCC 43144 Alkaliphilus metalliredigens QYMF Bacillus selenitireducens MLS10 Beutenbergia cavernae DSM 12333 Candidatus Desulforudis audaxviator MP104C Exiguobacterium sp. AT1b Geobacillus thermodenitrificans NG80-2 Lactobacillus crispatus ST1 Listeria innocua Clip11262 Listeria welshimeri serovar 6b str. SLCC5334 Nakamurella multipartita DSM 44233 Oceanobacillus iheyensis HTE831 Thermobaculum terrenum ATCC BAA-798 Streptococcus gallolyticus UCN34 Streptomyces violaceusniger Tu 4113 Symbiobacterium thermophilum IAM 14863 Thermoanaerobacter sp. X514 Thermoanaerobacter pseudethanolicus ATCC 33223 Paraburkholderia graminis C4D1M Acidipropionibacterium acidipropionici ATCC 4875 Holdemanella biformis DSM 3989 Klebsiella aerogenes KCTC 2190 Acaryochloris marina MBIC11017 Acidiphilium cryptum JF-5 Acidiphilium multivorum AIU301 Acidithiobacillus ferrooxidans ATCC 23270 Acidobacterium capsulatum ATCC 51196 Agrobacterium vitis S4 Alicycliphilus denitrificans K601 Vibrio fischeri MJ11 Aliivibrio salmonicida LFI1238 Anaeromyxobacter dehalogenans 2CP-C Anaeromyxobacter sp. Fw109-5 Anaeromyxobacter sp. K Anaeromyxobacter dehalogenans 2CP-1 Azorhizobium caulinodans ORS 571 Azotobacter vinelandii DJ Beijerinckia indica subsp. indica ATCC 9039 Bordetella petrii DSM 12804 Bradyrhizobium sp. ORS278 Bradyrhizobium sp. BTAi1 Brucella melitensis bv. 1 str. 16M Brucella abortus bv. 1 str. 9-941 Brucella ovis ATCC 25840 Brucella canis ATCC 23365 Brucella suis ATCC 23445 Brucella abortus S19 Brucella melitensis ATCC 23457 Brucella microti CCM 4915 Burkholderia mallei ATCC 23344 Burkholderia pseudomallei 1710b Burkholderia sp. 383 Burkholderia xenovorans LB400 Burkholderia ambifaria AMMD Burkholderia mallei NCTC 10229 Burkholderia pseudomallei 1106a Burkholderia vietnamiensis G4 Burkholderia cenocepacia MC0-3 Burkholderia ambifaria MC40-6 Burkholderia phymatum STM815 Burkholderia phytofirmans PsJN Burkholderia cenocepacia J2315 Burkholderia rhizoxinica HKI 454 Candidatus Koribacter versatilis Ellin345 Chloroflexus aurantiacus J-10-fl Chloroflexus aggregans DSM 9485 Citrobacter rodentium ICC168 Cupriavidus metallidurans CH34 Cupriavidus taiwanensis LMG 19424 Cupriavidus necator N-1 Cytophaga hutchinsonii ATCC 33406 Desulfovibrio magneticus RS-1 Desulfovibrio salexigens DSM 2638 Enterobacter sp. 638 Enterobacter cloacae SCF1 Francisella tularensis subsp. holarctica LVS Geobacter metallireducens GS-15 Geobacter uraniireducens Rf4 Geobacter lovleyi SZ Geobacter bemidjiensis Bem Geobacter sp. FRC-32 Geobacter sp. M18 Gluconacetobacter diazotrophicus PAl 5 Gluconobacter oxydans 621H Granulibacter bethesdensis CGDNIH1 Halothiobacillus neapolitanus c2 Herminiimonas arsenicoxydans Ilyobacter polytropus DSM 2926 Janthinobacterium sp. Marseille Klebsiella pneumoniae 342 Leadbetterella byssophila DSM 17132 Legionella pneumophila subsp. pneumophila str. Philadelphia 1 Legionella pneumophila str. Lens Legionella longbeachae NSW150 Magnetospirillum magneticum AMB-1 Methylobacterium chloromethanicum CM4 Methylobacterium nodulans ORS 2060 Methylobacterium extorquens AM1 Methylobacterium extorquens DM4 Methylocella silvestris BL2 Methylotenera mobilis JLW8 Methylovorus glucosetrophus SIP3-4 Nitrobacter winogradskyi Nb-255 Nitrobacter hamburgensis X14 Geobacter sulfurreducens PCA Chromobacterium violaceum ATCC 12472 Syntrophomonas wolfei subsp. wolfei str. Goettingen Pelobacter propionicus DSM 2379 Photobacterium profundum SS9 Prochlorococcus marinus str. MIT 9313 Prochlorococcus marinus str. MIT 9303 Rhodopseudomonas palustris CGA009 Rhodopseudomonas palustris HaA2 Rhodopseudomonas palustris BisB5 Rhodospirillum centenum SW Rhodothermus marinus DSM 4252 Salmonella enterica subsp. enterica serovar Paratyphi A str. Sebaldella termitidis ATCC 33386 Shigella flexneri 2a str. 301 Synechococcus sp. WH 8102 Synechococcus sp. CC9902 Synechococcus sp. WH 7803 Synechococcus sp. RCC307 Syntrophobacter fumaroxidans MPOB Teredinibacter turnerae T7901 Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Xanthobacter autotrophicus Py2 Zymomonas mobilis subsp. pomaceae ATCC 29192 Klebsiella michiganensis KCTC 1686 Veillonella seminalis ACS-216-V-Col6b Veillonella sp. 6_1_27

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
MMDBr0019249	Diacetylchitobiose-6-phosphate	Acetic acid	Chitooligosaccharide deacetylase ChbG	Deacetylation	PathBank	31602464
MMDBr0019251	N'-monoacetylchitobiose-6'-phosphate	Glucosamine	6-phospho-beta-glucosidase	Carbohydrate hydrolysis	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/Eubacteria	Proteobacteria	52	Human ; Human feces
Bacteria	Proteobacteria	3	Human ; Human feces

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 ]
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'-monoacetylchitobiose-6'-phosphate (MMDBc0053493)

MOL for #<Metabolite:0x00007f8de8ba5d38>

3D MOL for #<Metabolite:0x00007f8de8ba5d38>

3D SDF for #<Metabolite:0x00007f8de8ba5d38>

3D-SDF for #<Metabolite:0x00007f8de8ba5d38>

PDB for #<Metabolite:0x00007f8de8ba5d38>

3D PDB for #<Metabolite:0x00007f8de8ba5d38>

SMILES for #<Metabolite:0x00007f8de8ba5d38>

INCHI for #<Metabolite:0x00007f8de8ba5d38>

Structure for #<Metabolite:0x00007f8de8ba5d38>

3D Structure for #<Metabolite:0x00007f8de8ba5d38>