N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine (PAMDB120091)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120091
Identification
Name: N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C34H54N6O20
Average Molecular Weight: 866.829
Monoisotopic Molecular Weight: 869.3628
InChI Key: YYHVEOZOKOAOKS-PUVCUCPVSA-L
InChI:InChI=1S/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/p-2/t12-,13?,16?,17-,18+,19+,20+,22+,23+,24+,25+,26+,27+,33-,34-/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([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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct Parent Dipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Gamma-glutamyl alpha-amino acid
  • 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 Weight866.828 g/molPubChem
XLogP3-AA-6.4 PubChem
Hydrogen Bond Donor Count11 PubChem
Hydrogen Bond Acceptor Count20 PubChem
Rotatable Bond Count20 PubChem
Exact Mass866.339 g/molPubChem
Monoisotopic Mass866.339 g/molPubChem
Topological Polar Surface Area432 A^2PubChem
Heavy Atom Count60 PubChem
Formal Charge-2 PubChem
Complexity1510 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count13 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
    PUBCHEM52940129