Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120343
Identification
Name: decaprenyl-pyrophosphoryl-(N-acetylglucosamine)-N-acetylmuramyl-(pentapeptide)
Description:Not Available
Structure
Thumb
Synonyms:
  • decapreny-diphospho-GlcNAc-(1->4)-MurNAc-pentapeptidelipid II
Chemical Formula: C90H144N8O28P2
Average Molecular Weight: 1848.112
Monoisotopic Molecular Weight: 1851.9956
InChI Key: AQVONDPMIZLLED-JSYRSTBDSA-J
InChI:InChI=1S/C90H148N8O28P2/c1-54(2)28-18-29-55(3)30-19-31-56(4)32-20-33-57(5)34-21-35-58(6)36-22-37-59(7)38-23-39-60(8)40-24-41-61(9)42-25-43-62(10)44-26-45-63(11)50-51-120-127(116,117)126-128(118,119)125-90-77(96-69(17)102)81(80(74(53-100)123-90)124-89-76(95-68(16)101)79(105)78(104)73(52-99)122-89)121-67(15)84(108)92-65(13)83(107)98-72(88(114)115)48-49-75(103)97-71(47-27-46-70(91)87(112)113)85(109)93-64(12)82(106)94-66(14)86(110)111/h28,30,32,34,36,38,40,42,44,50,64-67,70-74,76-81,89-90,99-100,104-105H,18-27,29,31,33,35,37,39,41,43,45-49,51-53,91H2,1-17H3,(H,92,108)(H,93,109)(H,94,106)(H,95,101)(H,96,102)(H,97,103)(H,98,107)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-4/b55-30+,56-32+,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-50-/t64-,65-,66+,67+,70+,71-,72+,73+,74+,76+,77+,78+,79+,80+,81+,89+,90+/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC2(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(C(=O)[O-])[N+])C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)[O-])C(NC(C)=O)2))C)C)C)C)C)C
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Prenol lipids
Sub ClassPolyprenols
Direct Parent Polyprenyl phospho carbohydrates
Alternative Parents
Substituents
  • Polyterpenoid
  • Polyprenyl phospho carbohydrate
  • Bactoprenol diphosphate
  • Alpha-oligopeptide
  • Polyprenyl monophosphate
  • Polyprenyl phosphate skeleton
  • Alpha peptide
  • Disaccharide phosphate
  • Glutamine or derivatives
  • N-acyl-alpha-hexosamine
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Disaccharide
  • Alanine or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • N-substituted-alpha-amino acid
  • Organic pyrophosphate
  • Isoprenoid phosphate
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Oxane
  • Phosphoric acid ester
  • Acetamide
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Carboxylic acid
  • Oxacycle
  • Acetal
  • Ether
  • Dialkyl ether
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Organic salt
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • 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 Weight1848.118 g/molPubChem
XLogP3-AA9.5 PubChem
Hydrogen Bond Donor Count12 PubChem
Hydrogen Bond Acceptor Count28 PubChem
Rotatable Bond Count58 PubChem
Exact Mass1846.957 g/molPubChem
Monoisotopic Mass1846.957 g/molPubChem
Topological Polar Surface Area578 A^2PubChem
Heavy Atom Count128 PubChem
Formal Charge-4 PubChem
Complexity4000 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count17 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count9 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
  • peptidoglycan biosynthesis III (mycobacteria)PWY-6385
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM46173291