a peptidoglycan with D,D cross-link (S. aureus)
Chemical Formula:
C303H493N55O104P4
Molecular Weight:
6694.429 Daltons
Monoisotopic Mass:
6697.4477530744 Daltons
SMILES:
CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCOP([O-])(=O)OP([O-])(=O)OC8(C(NC(=O)C)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(OC7(OC(CO)C(OC6(C(NC(=O)C)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(NCC(=O)NCC(NCC(=O)NCC(NCC(=O)NCCCCC(C(NC(C)C(NC(C(=O)[O-])C)=O)=O)NC(=O)CCC(NC(=O)C(NC(=O)C(C)OC4(C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(CO)OC(OC3(C(O)C(NC(=O)C)C(OC2(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(=O)C)C(OC(CO)2)OP([O-])(=O)OP([O-])(=O)OCC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(CCC=C(CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C)C)C)C))OC(CO)3))C(NC(=O)C)4))C)C(=O)N)=O)=O)=O)=O)C(=O)N)C(OC5(OC(CO)C(O)C(O)C(NC(=O)C)5))C(CO)O6))C(O)C(NC(=O)C)7))C(CO)O8))C)C)C)C)C)C)C
InChI:
1S/C303H497N55O104P4/c1-164(2)76-56-78-166(5)80-58-82-168(7)84-60-86-170(9)88-62-90-172(11)92-64-94-174(13)96-66-98-176(15)100-68-102-178(17)104-70-106-180(19)108-72-110-182(21)112-74-114-184(23)128-134-439-463(431,432)461-465(435,436)459-302-255(349-207(46)373)271(443-199(38)287(419)334-192(31)283(415)357-211(275(309)407)122-126-227(377)353-215(291(423)338-188(27)279(411)341-195(34)294(427)428)118-49-53-131-312-233(383)140-319-240(390)147-326-244(394)151-323-237(387)144-316-230(380)137-305)267(223(162-365)451-302)457-298-251(345-203(42)369)261(403)263(219(158-361)447-298)453-300-253(347-205(44)371)269(265(221(160-363)449-300)455-296-249(343-201(40)367)259(401)257(399)217(156-359)445-296)441-197(36)285(417)332-190(29)281(413)355-209(273(307)405)120-124-225(375)351-213(116-48-52-130-311-232(382)139-318-239(389)146-325-243(393)150-322-236(386)143-315-229(379)136-304)289(421)336-186(25)277(409)331-155-248(398)330-154-247(397)329-153-246(396)328-149-242(392)321-142-235(385)314-133-55-51-117-214(290(422)337-187(26)278(410)340-194(33)293(425)426)352-226(376)125-121-210(274(308)406)356-282(414)191(30)333-286(418)198(37)442-270-254(348-206(45)372)301(450-222(161-364)266(270)456-297-250(344-202(41)368)260(402)258(400)218(157-360)446-297)454-264-220(159-362)448-299(252(262(264)404)346-204(43)370)458-268-224(163-366)452-303(460-466(437,438)462-464(433,434)440-135-129-185(24)115-75-113-183(22)111-73-109-181(20)107-71-105-179(18)103-69-101-177(16)99-67-97-175(14)95-65-93-173(12)91-63-89-171(10)87-61-85-169(8)83-59-81-167(6)79-57-77-165(3)4)256(350-208(47)374)272(268)444-200(39)288(420)335-193(32)284(416)358-212(276(310)408)123-127-228(378)354-216(292(424)339-189(28)280(412)342-196(35)295(429)430)119-50-54-132-313-234(384)141-320-241(391)148-327-245(395)152-324-238(388)145-317-231(381)138-306/h76-77,80-81,84-85,88-89,92-93,96-97,100-101,104-105,108-109,112-113,128-129,186-200,209-224,249-272,296-303,359-366,399-404H,48-75,78-79,82-83,86-87,90-91,94-95,98-99,102-103,106-107,110-111,114-127,130-163,304-306H2,1-47H3,(H2,307,405)(H2,308,406)(H2,309,407)(H2,310,408)(H,311,382)(H,312,383)(H,313,384)(H,314,385)(H,315,379)(H,316,380)(H,317,381)(H,318,389)(H,319,390)(H,320,391)(H,321,392)(H,322,386)(H,323,387)(H,324,388)(H,325,393)(H,326,394)(H,327,395)(H,328,396)(H,329,397)(H,330,398)(H,331,409)(H,332,417)(H,333,418)(H,334,419)(H,335,420)(H,336,421)(H,337,422)(H,338,423)(H,339,424)(H,340,410)(H,341,411)(H,342,412)(H,343,367)(H,344,368)(H,345,369)(H,346,370)(H,347,371)(H,348,372)(H,349,373)(H,350,374)(H,351,375)(H,352,376)(H,353,377)(H,354,378)(H,355,413)(H,356,414)(H,357,415)(H,358,416)(H,425,426)(H,427,428)(H,429,430)(H,431,432)(H,433,434)(H,435,436)(H,437,438)/p-4/b166-80+,167-81+,168-84+,169-85+,170-88-,171-89-,172-92-,173-93-,174-96-,175-97-,176-100-,177-101-,178-104-,179-105-,180-108-,181-109-,182-112-,183-113-,184-128-,185-129-/t186-,187-,188-,189-,190+,191+,192+,193+,194-,195-,196-,197-,198-,199-,200-,209-,210-,211-,212-,213+,214+,215+,216+,217-,218-,219-,220-,221-,222-,223-,224-,249-,250-,251-,252-,253-,254-,255-,256-,257-,258-,259-,260-,261-,262-,263-,264-,265-,266-,267-,268-,269-,270-,271-,272-,296+,297+,298+,299+,300-,301-,302-,303-/m1/s1
InChIKey:
Synonyms
- N-acetylglucosamine--N-acetylmuramoyl-(tetrapeptide) diphospho-undecaprenol dimer with D,D cross-link (S. aureus)
Databases
MetaCyc:
CPD-12230
MetaNetX:
MNXM15409