N-acetyl-β-D-glucosamine(anhydrous)-N-acetylmuramate (PAMDB120237)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120237
Identification
Name: N-acetyl-β-D-glucosamine(anhydrous)-N-acetylmuramate
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • glcNAc-1,6-anhMurNAc N-acetyl-β-D-glucosamine(anhydrous)-N-acetylmuramic acid
Chemical Formula: C19H29N2O12
Average Molecular Weight: 477.444
Monoisotopic Molecular Weight: 478.17987
InChI Key: MWWQKONGFKUAEK-NNRGKNABSA-M
InChI: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)/p-1/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(C(=O)[O-])OC2(C(NC(=O)C)C1(OCC(O1)C2OC3(OC(CO)C(O)C(O)C(NC(C)=O)3)))
Chemical Taxonomy
Taxonomy DescriptionThis compound 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 ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct Parent N-acyl-alpha-hexosamines
Alternative Parents
Substituents
  • N-acyl-alpha-hexosamine
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxepane
  • Oxane
  • Meta-dioxolane
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Alcohol
  • Organonitrogen compound
  • Primary alcohol
  • Organic anion
  • Aliphatic heteropolycyclic compound
Molecular Framework Aliphatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight478.451 g/molPubChem
XLogP3-AA-3.2 PubChem
Hydrogen Bond Donor Count6 PubChem
Hydrogen Bond Acceptor Count12 PubChem
Rotatable Bond Count8 PubChem
Exact Mass478.18 g/molPubChem
Monoisotopic Mass478.18 g/molPubChem
Topological Polar Surface Area202 A^2PubChem
Heavy Atom Count33 PubChem
Formal Charge0 PubChem
Complexity738 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count5 PubChem
Undefined Atom Stereocenter Count6 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
GlcNAc-1,6-anhMurNAc-L-Ala-γ-D-Glu-DAP-D-Ala + Water → N-acetyl-β-D-glucosamine(anhydrous)-N-acetylmuramate + L-Ala-γ-D-Glu-meso-DAP-D-Ala
N-acetyl-β-D-glucosamine(anhydrous)-N-acetylmuramate + Water → N-acetyl-β-D-glucosamine + 1,6-anhydro-N-acetyl-β-muramate
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
BIGG2327204
PUBCHEM45479497