GlcNAc-1,6-anhMurNAc-L-Ala-γ-D-Glu-DAP-D-Ala (PAMDB120226)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120226
Identification
Name: GlcNAc-1,6-anhMurNAc-L-Ala-γ-D-Glu-DAP-D-Ala
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C37H57N7O20
Average Molecular Weight: 919.892
Monoisotopic Molecular Weight: 922.3893
InChI Key: UPFMKPIBAIPLHT-XECZBHTRSA-L
InChI:InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/p-2/t13-,14+,15+,18+,19-,20+,21+,22?,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(C(=O)NC(C(=O)[O-])CCC(=O)NC(CCCC([N+])C(=O)[O-])C(NC(C)C(=O)[O-])=O)NC(=O)C(C)OC2(C(OC1(OC(CO)C(O)C(O)C(NC(C)=O)1))C3(COC(C(NC(=O)C)2)O3))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct Parent Oligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Gamma-glutamyl alpha peptide
  • Glutamine or derivatives
  • N-acyl-alpha-hexosamine
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Alanine or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Oxepane
  • Fatty acyl
  • Oxane
  • N-acyl-amine
  • Fatty amide
  • Meta-dioxolane
  • Acetamide
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxylic acid salt
  • Carboxamide group
  • Acetal
  • Oxacycle
  • Carboxylic acid
  • Dialkyl ether
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Alcohol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic salt
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • 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 Weight920.9 g/molPubChem
XLogP3-AA-6.1 PubChem
Hydrogen Bond Donor Count10 PubChem
Hydrogen Bond Acceptor Count20 PubChem
Rotatable Bond Count21 PubChem
Exact Mass920.374 g/molPubChem
Monoisotopic Mass920.374 g/molPubChem
Topological Polar Surface Area434 A^2PubChem
Heavy Atom Count64 PubChem
Formal Charge-1 PubChem
Complexity1690 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count8 PubChem
Undefined Atom Stereocenter Count8 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
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PUBCHEM45479219