a peptidoglycan with D,D cross-link (S. aureus like) (PAMDB120550)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120550
Identification
Name: a peptidoglycan with D,D cross-link (S. aureus like)
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • N-acetylglucosamine
  • N-acetylmuramoyl-(tetrapeptide)
  • diphospho-undecaprenol dimer with D,D cross-link
Chemical Formula: C239H388N52O94P2
Average Molecular Weight: 5555.933
Monoisotopic Molecular Weight: 5556.697
InChI Key: CPYBFCKZOJOYOB-NQHWDTBBSA-L
InChI:InChI=1S/C239H390N52O94P2/c1-117(2)51-41-52-118(3)53-42-54-119(4)55-43-56-120(5)57-44-58-121(6)59-45-60-122(7)61-46-62-123(8)63-47-64-124(9)65-48-66-125(10)67-49-68-126(11)69-50-70-127(12)83-88-365-386(361,362)385-387(363,364)384-239-195(283-147(32)307)211-207(163(116-299)377-239)383-236-191(279-143(28)303)201(337)203(159(112-295)374-236)379-238-194(282-146(31)306)210(206(162(115-298)376-238)382-234-189(277-141(26)301)199(335)197(333)157(110-293)372-234)368-138(23)224(350)270-132(17)220(346)291-151(215(245)341)78-82-167(311)287-155(229(355)275-135(20)231(358)359)74-36-40-87-249-173(317)94-254-178(322)99-260-182(326)103-262-184(328)105-264-186(330)107-266-216(342)128(13)272-226(352)152(71-33-37-84-246-170(314)91-252-176(320)97-258-180(324)101-256-174(318)95-250-168(312)89-240)284-164(308)79-75-148(212(242)338)288-218(344)130(15)268-222(348)136(21)366-208-192(280-144(29)304)232(360)370-160(113-296)204(208)380-235-190(278-142(27)302)200(336)202(158(111-294)373-235)378-237-193(281-145(30)305)209(205(161(114-297)375-237)381-233-188(276-140(25)300)198(334)196(332)156(109-292)371-233)367-137(22)223(349)269-131(16)219(345)290-150(214(244)340)77-81-166(310)286-154(228(354)274-134(19)230(356)357)73-35-39-86-248-172(316)93-255-179(323)100-261-183(327)104-263-185(329)106-265-187(331)108-267-217(343)129(14)273-227(353)153(285-165(309)80-76-149(213(243)339)289-221(347)133(18)271-225(351)139(24)369-211)72-34-38-85-247-171(315)92-253-177(321)98-259-181(325)102-257-175(319)96-251-169(313)90-241/h51,53,55,57,59,61,63,65,67,69,83,128-139,148-163,188-211,232-239,292-299,332-337,360H,33-50,52,54,56,58,60,62,64,66,68,70-82,84-116,240-241H2,1-32H3,(H2,242,338)(H2,243,339)(H2,244,340)(H2,245,341)(H,246,314)(H,247,315)(H,248,316)(H,249,317)(H,250,312)(H,251,313)(H,252,320)(H,253,321)(H,254,322)(H,255,323)(H,256,318)(H,257,319)(H,258,324)(H,259,325)(H,260,326)(H,261,327)(H,262,328)(H,263,329)(H,264,330)(H,265,331)(H,266,342)(H,267,343)(H,268,348)(H,269,349)(H,270,350)(H,271,351)(H,272,352)(H,273,353)(H,274,354)(H,275,355)(H,276,300)(H,277,301)(H,278,302)(H,279,303)(H,280,304)(H,281,305)(H,282,306)(H,283,307)(H,284,308)(H,285,309)(H,286,310)(H,287,311)(H,288,344)(H,289,347)(H,290,345)(H,291,346)(H,356,357)(H,358,359)(H,361,362)(H,363,364)/p-2/b118-53+,119-55+,120-57-,121-59-,122-61-,123-63-,124-65-,125-67-,126-69-,127-83-/t128-,129-,130-,131-,132-,133-,134-,135-,136+,137+,138+,139+,148+,149+,150+,151+,152-,153-,154-,155-,156+,157+,158+,159+,160+,161+,162+,163+,188+,189+,190+,191+,192+,193+,194+,195+,196+,197+,198+,199+,200+,201+,202+,203+,204+,205+,206+,207+,208+,209+,210+,211+,232-,233+,234+,235+,236+,237+,238+,239+/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)C3(OC9(OC(CO)C(OC8(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(CNC(=O)C(C)NC(=O)C(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC7(C(OC6(OC(CO)C(OC5(OC(CO)C(OC2(OC(CO)C(O)C(O)C(NC(=O)C)2))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(CNC(=O)C(C)NC(=O)C(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC3C(NC(C)=O)4)C(=O)N)=O)=O)=O)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)5))C(O)C(NC(=O)C)6))C(CO)OC(O)C(NC(C)=O)7))C(=O)N)=O)=O)=O)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)8))C(O)C(NC(=O)C)9))))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 Weight5555.951 g/molPubChem
XLogP3-AA-22.7 PubChem
Hydrogen Bond Donor Count67 PubChem
Hydrogen Bond Acceptor Count94 PubChem
Rotatable Bond Count177 PubChem
Exact Mass5554.672 g/molPubChem
Monoisotopic Mass5552.665 g/molPubChem
Topological Polar Surface Area2220 A^2PubChem
Heavy Atom Count387 PubChem
Formal Charge-2 PubChem
Complexity14300 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count60 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
    PUBCHEM46173562