Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110521
Identification
Name: UDP-N-acetyl-α-D-muramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
Description:Tetranion of UDP-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group.
Structure
Thumb
Synonyms:
  • UDP-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
  • UDP-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminoheptanedioate- D-alanyl-D-alanine
Chemical Formula: C41H61N9O28P2
Average Molecular Weight: 1189.9
Monoisotopic Molecular Weight: 1194.3492506042
InChI Key: IMWOXEZVYQDRDF-MCZXNMLPSA-J
InChI: InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-4/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(C(=O)NC(C)C([O-])=O)NC(=O)C(CCCC([N+])C(=O)[O-])NC(=O)CCC(C(=O)[O-])NC(=O)C(C)NC(=O)C(C)OC1(C(O)C(CO)OC(C(NC(=O)C)1)OP([O-])(OP([O-])(OCC2(C(O)C(O)C(O2)N3(C=CC(=O)NC(=O)3)))=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
  • Pyrimidine nucleotide sugar
  • Pyrimidine ribonucleoside diphosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • N-acyl-alpha-hexosamine
  • Glutamine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-glycosyl compound
  • Glycosyl compound
  • Alanine or derivatives
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Pyrimidone
  • Fatty amide
  • Hydropyrimidine
  • Monosaccharide
  • N-acyl-amine
  • Organic phosphoric acid derivative
  • Fatty acyl
  • Oxane
  • Phosphoric acid ester
  • Pyrimidine
  • Alkyl phosphate
  • Vinylogous amide
  • Tetrahydrofuran
  • Acetamide
  • Heteroaromatic compound
  • Carboxamide group
  • Urea
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Lactam
  • Carboxylic acid salt
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Dialkyl ether
  • Carboxylic acid
  • Ether
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Primary alcohol
  • Organic salt
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic anion
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:-4
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight1189.922 g/molPubChem
XLogP3-AA-9 PubChem
Hydrogen Bond Donor Count12 PubChem
Hydrogen Bond Acceptor Count28 PubChem
Rotatable Bond Count28 PubChem
Exact Mass1189.31 g/molPubChem
Monoisotopic Mass1189.31 g/molPubChem
Topological Polar Surface Area589 A^2PubChem
Heavy Atom Count80 PubChem
Formal Charge-4 PubChem
Complexity2410 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count16 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:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI61386
IAF126044801
KEGGC04882
PubChem25244658