a peptidoglycan dimer (S. aureus like) (PAMDB120276)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120276
Identification
Name: a peptidoglycan dimer (S. aureus like)
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • [N-acetylglucosamine-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-(Gly5)-D-alanyl-D-alanine]2 diphospho-undecaprenyl
Chemical Formula: C153H250N28O53P2
Average Molecular Weight: 3391.761
Monoisotopic Molecular Weight: 3393.7517
InChI Key: YDLQGHNIONNLSM-OMDYRPFOSA-L
InChI:InChI=1S/C153H252N28O53P2/c1-83(2)39-29-40-84(3)41-30-42-85(4)43-31-44-86(5)45-32-46-87(6)47-33-48-88(7)49-34-50-89(8)51-35-52-90(9)53-36-54-91(10)55-37-56-92(11)57-38-58-93(12)65-68-223-235(219,220)234-236(221,222)233-153-129(177-105(24)189)137(225-101(20)145(212)169-97(16)143(210)181-107(139(157)206)62-64-115(191)179-109(147(214)171-95(14)141(208)173-99(18)149(217)218)60-26-28-67-159-119(195)72-163-123(199)76-167-125(201)78-165-121(197)74-161-117(193)70-155)135(113(82-185)229-153)232-151-127(175-103(22)187)132(204)133(111(80-183)227-151)230-152-128(176-104(23)188)136(134(112(81-184)228-152)231-150-126(174-102(21)186)131(203)130(202)110(79-182)226-150)224-100(19)144(211)168-96(15)142(209)180-106(138(156)205)61-63-114(190)178-108(146(213)170-94(13)140(207)172-98(17)148(215)216)59-25-27-66-158-118(194)71-162-122(198)75-166-124(200)77-164-120(196)73-160-116(192)69-154/h39,41,43,45,47,49,51,53,55,57,65,94-101,106-113,126-137,150-153,182-185,202-204H,25-38,40,42,44,46,48,50,52,54,56,58-64,66-82,154-155H2,1-24H3,(H2,156,205)(H2,157,206)(H,158,194)(H,159,195)(H,160,192)(H,161,193)(H,162,198)(H,163,199)(H,164,196)(H,165,197)(H,166,200)(H,167,201)(H,168,211)(H,169,212)(H,170,213)(H,171,214)(H,172,207)(H,173,208)(H,174,186)(H,175,187)(H,176,188)(H,177,189)(H,178,190)(H,179,191)(H,180,209)(H,181,210)(H,215,216)(H,217,218)(H,219,220)(H,221,222)/p-2/b84-41+,85-43+,86-45-,87-47-,88-49-,89-51-,90-53-,91-55-,92-57-,93-65-/t94-,95-,96-,97-,98+,99+,100+,101+,106+,107+,108-,109-,110+,111+,112+,113+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,150+,151+,152+,153+/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=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(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)N)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(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)C(NC(C)C(NC(C([O-])=O)C)=O)=O)C(=O)N)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 Weight3391.774 g/molPubChem
XLogP3-AA-4.8 PubChem
Hydrogen Bond Donor Count35 PubChem
Hydrogen Bond Acceptor Count53 PubChem
Rotatable Bond Count109 PubChem
Exact Mass3390.724 g/molPubChem
Monoisotopic Mass3389.72 g/molPubChem
Topological Polar Surface Area1250 A^2PubChem
Heavy Atom Count236 PubChem
Formal Charge-2 PubChem
Complexity8120 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count32 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count10 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
a peptidoglycan dimer (S. aureus) + Water → Hydrogen ion + a peptidoglycan with D,D cross-link (S. aureus) + D-Alanine + di-trans,octa-cis-undecaprenyl diphosphate
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM46173504