N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine (PAMDB120111)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120111
Identification
Name: N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C37H59N7O21
Average Molecular Weight: 937.907
Monoisotopic Molecular Weight: 940.3999
InChI Key: BLHSZJFFDPSTHR-FZNRESIQSA-L
InChI:InChI=1S/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/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(NC(CCC(NC(CCCC(C([O-])=O)[N+])C(NC(C)C([O-])=O)=O)=O)C([O-])=O)=O)NC(C(C)OC1(C(C(O)OC(CO)C1OC2(C(C(C(C(CO)O2)O)O)NC(C)=O))NC(C)=O))=O
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
  • Acylaminosugar
  • Glutamine or derivatives
  • N-acyl-alpha-hexosamine
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Oxane
  • Acetamide
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid salt
  • Hemiacetal
  • Organoheterocyclic compound
  • Carboxylic acid
  • Dialkyl ether
  • Oxacycle
  • Acetal
  • Ether
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Alcohol
  • Organic salt
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic 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 Weight937.907 g/molPubChem
XLogP3-AA-6.7 PubChem
Hydrogen Bond Donor Count12 PubChem
Hydrogen Bond Acceptor Count21 PubChem
Rotatable Bond Count22 PubChem
Exact Mass937.376 g/molPubChem
Monoisotopic Mass937.376 g/molPubChem
Topological Polar Surface Area461 A^2PubChem
Heavy Atom Count65 PubChem
Formal Charge-2 PubChem
Complexity1680 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count14 PubChem
Undefined Atom Stereocenter Count2 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-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine + Water → N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine + D-Alanine
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM52940126
    LIGAND-CPDC04904