a peptidoglycan tetramer with a D,D cross-link (Enterococcus faecium)

a peptidoglycan tetramer with a D,D cross-link (<i>Enterococcus faecium</i>)




Chemical Formula:
C279H458N43O92P4
Molecular Weight:
6010.815 Daltons
Monoisotopic Mass:
6014.1980134233 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)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(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)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)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/C279H461N43O92P4/c1-148(2)76-56-78-150(5)80-58-82-152(7)84-60-86-154(9)88-62-90-156(11)92-64-94-158(13)96-66-98-160(15)100-68-102-162(17)104-70-106-164(19)108-72-110-166(21)112-74-114-168(23)128-134-391-415(383,384)413-417(387,388)411-278-227(312-191(46)337)243(395-183(38)262(370)297-175(30)257(365)320-198(249(288)357)121-124-213(339)314-201(116-48-52-130-291-217(343)136-193(280)245(284)353)265(373)299-170(25)252(360)303-178(33)269(377)378)239(211(146-329)403-278)409-274-223(308-187(42)333)233(351)235(207(142-325)399-274)405-276-225(310-189(44)335)241(237(209(144-327)401-276)407-272-221(306-185(40)331)231(349)229(347)205(140-323)397-272)393-181(36)260(368)295-173(28)255(363)318-197(248(287)356)120-126-215(341)316-203(267(375)301-172(27)254(362)305-180(35)271(381)382)118-51-55-133-294-220(346)139-196(283)264(372)322-259(367)177(32)302-268(376)204(119-50-54-132-293-219(345)138-195(282)247(286)355)317-216(342)127-123-200(251(290)359)319-256(364)174(29)296-261(369)182(37)394-242-226(311-190(45)336)277(402-210(145-328)238(242)408-273-222(307-186(41)332)232(350)230(348)206(141-324)398-273)406-236-208(143-326)400-275(224(234(236)352)309-188(43)334)410-240-212(147-330)404-279(228(313-192(47)338)244(240)396-184(39)263(371)298-176(31)258(366)321-199(250(289)358)122-125-214(340)315-202(117-49-53-131-292-218(344)137-194(281)246(285)354)266(374)300-171(26)253(361)304-179(34)270(379)380)412-418(389,390)414-416(385,386)392-135-129-169(24)115-75-113-167(22)111-73-109-165(20)107-71-105-163(18)103-69-101-161(16)99-67-97-159(14)95-65-93-157(12)91-63-89-155(10)87-61-85-153(8)83-59-81-151(6)79-57-77-149(3)4/h76-77,80-81,84-85,88-89,92-93,96-97,100-101,104-105,108-109,112-113,128-129,170-184,193-212,221-244,272-279,323-330,347-352H,48-75,78-79,82-83,86-87,90-91,94-95,98-99,102-103,106-107,110-111,114-127,130-147,280-283H2,1-47H3,(H2,284,353)(H2,285,354)(H2,286,355)(H2,287,356)(H2,288,357)(H2,289,358)(H2,290,359)(H,291,343)(H,292,344)(H,293,345)(H,294,346)(H,295,368)(H,296,369)(H,297,370)(H,298,371)(H,299,373)(H,300,374)(H,301,375)(H,302,376)(H,303,360)(H,304,361)(H,305,362)(H,306,331)(H,307,332)(H,308,333)(H,309,334)(H,310,335)(H,311,336)(H,312,337)(H,313,338)(H,314,339)(H,315,340)(H,316,341)(H,317,342)(H,318,363)(H,319,364)(H,320,365)(H,321,366)(H,377,378)(H,379,380)(H,381,382)(H,383,384)(H,385,386)(H,387,388)(H,389,390)(H,322,367,372)/p-3/b150-80+,151-81+,152-84+,153-85+,154-88-,155-89-,156-92-,157-93-,158-96-,159-97-,160-100-,161-101-,162-104-,163-105-,164-108-,165-109-,166-112-,167-113-,168-128-,169-129-/t170-,171-,172-,173?,174?,175?,176?,177-,178-,179-,180-,181+,182+,183+,184+,193+,194+,195+,196+,197+,198+,199+,200+,201+,202+,203+,204+,205+,206+,207+,208+,209+,210+,211+,212+,221+,222+,223+,224+,225+,226+,227+,228+,229+,230+,231+,232+,233+,234+,235+,236+,237+,238+,239+,240+,241+,242+,243+,244+,272-,273-,274-,275-,276+,277+,278+,279+/m0/s1
InChIKey:
LAQUQQLPAFATEC-GOHGRUSRSA-K

Synonyms
  • N-acetylglucosamine--N-acetylmuramoyl-(tetrapeptide) diphospho-undecaprenol dimer with D,D cross-link (S. aureus)

Databases
MetaCyc:  CPD-12311
PubChem (CID):  90658540 134820347
Seed:  cpd23346
MetaNetX:  MNXM15408