a peptidoglycan tetramer with an L,D cross-link (Enterococcus faecium)
Chemical Formula:
C267H438N39O88P4
Molecular Weight:
5726.5 Daltons
Monoisotopic Mass:
5730.0495582721005 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(=O)CC([N+])C(N)=O)C(NC(C)C(=O)[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(=O)CC([N+])C(NC(=O)C(CCCCNC(=O)CC([N+])C(N)=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(=O)CC([N+])C(N)=O)C(NC(C)C(=O)[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)C(NC(C)C(=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/C267H441N39O88P4/c1-144(2)72-52-74-146(5)76-54-78-148(7)80-56-82-150(9)84-58-86-152(11)88-60-90-154(13)92-62-94-156(15)96-64-98-158(17)100-66-102-160(19)104-68-106-162(21)108-70-110-164(23)124-130-371-395(363,364)393-397(367,368)391-266-219(296-183(42)321)235(375-175(34)250(350)285-168(27)246(346)303-190(241(276)341)117-120-205(323)298-193(253(353)287-170(29)257(357)358)112-44-48-126-279-209(327)132-185(268)237(272)337)231(203(142-313)383-266)389-262-215(292-179(38)317)225(335)227(199(138-309)379-262)385-264-217(294-181(40)319)233(229(201(140-311)381-264)387-260-213(290-177(36)315)223(333)221(331)197(136-307)377-260)373-173(32)248(348)283-166(25)244(344)302-189(240(275)340)116-122-207(325)300-195(255(355)289-172(31)259(361)362)114-46-50-129-282-212(330)135-188(271)252(352)306-256(356)196(115-47-51-128-281-211(329)134-187(270)239(274)339)301-208(326)123-119-192(243(278)343)305-245(345)167(26)284-249(349)174(33)374-234-218(295-182(41)320)265(382-202(141-312)230(234)388-261-214(291-178(37)316)224(334)222(332)198(137-308)378-261)386-228-200(139-310)380-263(216(226(228)336)293-180(39)318)390-232-204(143-314)384-267(220(297-184(43)322)236(232)376-176(35)251(351)286-169(28)247(347)304-191(242(277)342)118-121-206(324)299-194(254(354)288-171(30)258(359)360)113-45-49-127-280-210(328)133-186(269)238(273)338)392-398(369,370)394-396(365,366)372-131-125-165(24)111-71-109-163(22)107-69-105-161(20)103-67-101-159(18)99-65-97-157(16)95-63-93-155(14)91-61-89-153(12)87-59-85-151(10)83-57-81-149(8)79-55-77-147(6)75-53-73-145(3)4/h72-73,76-77,80-81,84-85,88-89,92-93,96-97,100-101,104-105,108-109,124-125,166-176,185-204,213-236,260-267,307-314,331-336H,44-71,74-75,78-79,82-83,86-87,90-91,94-95,98-99,102-103,106-107,110-123,126-143,268-271H2,1-43H3,(H2,272,337)(H2,273,338)(H2,274,339)(H2,275,340)(H2,276,341)(H2,277,342)(H2,278,343)(H,279,327)(H,280,328)(H,281,329)(H,282,330)(H,283,348)(H,284,349)(H,285,350)(H,286,351)(H,287,353)(H,288,354)(H,289,355)(H,290,315)(H,291,316)(H,292,317)(H,293,318)(H,294,319)(H,295,320)(H,296,321)(H,297,322)(H,298,323)(H,299,324)(H,300,325)(H,301,326)(H,302,344)(H,303,346)(H,304,347)(H,305,345)(H,357,358)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,369,370)(H,306,352,356)/p-3/b146-76+,147-77+,148-80+,149-81+,150-84-,151-85-,152-88-,153-89-,154-92-,155-93-,156-96-,157-97-,158-100-,159-101-,160-104-,161-105-,162-108-,163-109-,164-124-,165-125-/t166?,167?,168?,169?,170-,171-,172-,173+,174+,175+,176+,185+,186+,187+,188+,189+,190+,191+,192+,193+,194+,195+,196+,197+,198+,199+,200+,201+,202+,203+,204+,213+,214+,215+,216+,217+,218+,219+,220+,221+,222+,223+,224+,225+,226+,227+,228+,229+,230+,231+,232+,233+,234+,235+,236+,260-,261-,262-,263-,264+,265+,266+,267+/m0/s1
InChIKey:
Databases
MetaCyc:
CPD-12309
Seed:
cpd23344
MetaNetX:
MNXM15407