1,6-anhydro-N-acetyl-β-muramate (PAMDB120080)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120080
Identification
Name: 1,6-anhydro-N-acetyl-β-muramate
Description:A monocarboxylic acid anion obtained by removal of a proton from the carboxy group of 1,6-anhydro-N-acetyl-β-muramic acid.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 1,6-anhMurNAc
Chemical Formula: C11H16NO7
Average Molecular Weight: 274.25
Monoisotopic Molecular Weight: 275.1005
InChI Key: ZFEGYUMHFZOYIY-MKFCKLDKSA-M
InChI:InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-1/t4-,6-,7-,8-,9-,11?/m1/s1
CAS number: Not Available
IUPAC Name:(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoate
Traditional IUPAC Name: Not Available
SMILES:CC(C([O-])=O)OC2(C(O)C1(COC(O1)C(NC(C)=O)2))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Oxepanes
Sub ClassNot Available
Direct Parent Oxepanes
Alternative Parents
Substituents
  • Oxepane
  • Monosaccharide
  • Oxane
  • Meta-dioxolane
  • Acetamide
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic anion
  • Aliphatic heteropolycyclic compound
Molecular Framework Aliphatic heteropolycyclic compounds
External Descriptors
  • a small molecule (CPD0-882)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight274.249 g/molPubChem
XLogP3-AA-1 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count7 PubChem
Rotatable Bond Count3 PubChem
Exact Mass274.093 g/molPubChem
Monoisotopic Mass274.093 g/molPubChem
Topological Polar Surface Area117 A^2PubChem
Heavy Atom Count19 PubChem
Formal Charge-1 PubChem
Complexity369 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count6 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
N-acetyl-β-D-glucosamine(anhydrous)-N-acetylmuramate + Water → N-acetyl-β-D-glucosamine + 1,6-anhydro-N-acetyl-β-muramate
1,6-anhydro-N-acetyl-β-muramate + ATP + Water → Hydrogen ion + N-acetyl-β-muramate 6-phosphate + ADP
Pathways:
Spectra
Spectra: Not Available
References
References:
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
BIGG2328675
CHEMSPIDER4883322
PUBCHEM6323212
CHEBI58690