a peptidoglycan dimer (mycobacteria like) (PAMDB120602)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120602
Identification
Name: a peptidoglycan dimer (mycobacteria like)
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • N-acetylglucosamine
  • N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine
  • 2-diphospho-decaprenyl
Chemical Formula: C130H206N16O49P2
Average Molecular Weight: 2839.083
Monoisotopic Molecular Weight: 2845.422
InChI Key: XZWVBMCLWBSYKN-WJSZAVAKSA-H
InChI:InChI=1S/C130H212N16O49P2/c1-67(2)35-24-36-68(3)37-25-38-69(4)39-26-40-70(5)41-27-42-71(6)43-28-44-72(7)45-29-46-73(8)47-30-48-74(9)49-31-50-75(10)51-32-52-76(11)61-62-184-196(180,181)195-197(182,183)194-130-104(142-88(23)154)112(186-84(19)118(165)134-80(15)116(163)146-94(126(178)179)58-60-100(156)144-92(56-34-54-90(132)124(174)175)120(167)136-78(13)114(161)138-82(17)122(170)171)110(98(66-150)190-130)193-128-102(140-86(21)152)107(159)108(96(64-148)188-128)191-129-103(141-87(22)153)111(109(97(65-149)189-129)192-127-101(139-85(20)151)106(158)105(157)95(63-147)187-127)185-83(18)117(164)133-79(14)115(162)145-93(125(176)177)57-59-99(155)143-91(55-33-53-89(131)123(172)173)119(166)135-77(12)113(160)137-81(16)121(168)169/h35,37,39,41,43,45,47,49,51,61,77-84,89-98,101-112,127-130,147-150,157-159H,24-34,36,38,40,42,44,46,48,50,52-60,62-66,131-132H2,1-23H3,(H,133,164)(H,134,165)(H,135,166)(H,136,167)(H,137,160)(H,138,161)(H,139,151)(H,140,152)(H,141,153)(H,142,154)(H,143,155)(H,144,156)(H,145,162)(H,146,163)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)/p-6/b68-37+,69-39+,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-61-/t77-,78-,79-,80-,81+,82+,83+,84+,89+,90+,91-,92-,93+,94+,95+,96+,97+,98+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,127+,128+,129+,130+/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-])OC4(OC(CO)C(OC3(OC(CO)C(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(O)C(NC(=O)C)3))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)4))C)C)C)C)C)C
Chemical Taxonomy
Taxonomy DescriptionNot Available
Kingdom Not Available
Super ClassNot Available
Class Not Available
Sub ClassNot Available
Direct Parent Not Available
Alternative Parents Not Available
Substituents Not Available
Molecular Framework Not Available
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight2839.089 g/molPubChem
XLogP3-AA3 PubChem
Hydrogen Bond Donor Count23 PubChem
Hydrogen Bond Acceptor Count49 PubChem
Rotatable Bond Count84 PubChem
Exact Mass2838.363 g/molPubChem
Monoisotopic Mass2837.359 g/molPubChem
Topological Polar Surface Area1040 A^2PubChem
Heavy Atom Count197 PubChem
Formal Charge-6 PubChem
Complexity6580 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count34 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:
decaprenyl-pyrophosphoryl-(N-acetylglucosamine)-N-acetylmuramyl-(pentapeptide) → Hydrogen ion + a peptidoglycan dimer (mycobacteria) + ω, mono-trans,octa-cis-decaprenyl diphosphate
a peptidoglycan dimer (mycobacteria) + Water → Hydrogen ion + a peptidoglycan with D,D cross-links (mycobacteria) + D-Alanine + ω, mono-trans,octa-cis-decaprenyl diphosphate
a peptidoglycan dimer (mycobacteria) + Water → Hydrogen ion + a peptidoglycan with L,D cross-links (mycobacteria) + ω, mono-trans,octa-cis-decaprenyl diphosphate + D-Alanine
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
    PUBCHEM46173258