a peptidoglycan with D,D cross-links (mycobacteria)

Chemical Formula:

C₁₉₈H₃₁₀N₂₈O₈₇P₂

Molecular Weight:

4536.71 Daltons

Monoisotopic Mass:

4547.1186526566 Daltons

SMILES:

CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC8(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(CCCC(C(=O)[O-])[N+])C(NC(C)C([O-])=O)=O)C(=O)[O-])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(CCCC(C(=O)[O-])[N+])C(NC(C)C(NC(C([O-])=O)CCCC(C(NC(C)C([O-])=O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC7(C(OC4(OC(CO)C(O)C(O)C(NC(=O)C)4))C(CO)OC(OC5(C(CO)OC(C(NC(=O)C)C(O)5)OC6(C(CO)OC(O)C(NC(C)=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(C(=O)[O-])[N+])C(NC(C)C([O-])=O)=O)C(=O)[O-])6)))C(NC(C)=O)7))C(=O)[O-])=O)=O)C(=O)[O-])C(NC(C)=O)8))C)C)C)C)C)C

InChI:

1S/C198H320N28O87P2/c1-89(2)45-32-46-90(3)47-33-48-91(4)49-34-50-92(5)51-35-52-93(6)53-36-54-94(7)55-37-56-95(8)57-38-58-96(9)59-39-60-97(10)61-40-62-98(11)79-80-293-314(289,290)313-315(291,292)312-198-150(217-118(31)242)166(162(138(88-234)305-198)311-195-146(213-114(27)238)156(252)158(134(84-230)302-195)307-197-149(216-117(30)241)165(161(137(87-233)304-197)310-193-144(211-112(25)236)154(250)152(248)132(82-228)300-193)296-109(22)173(259)203-100(13)168(254)225-129(189(284)285)73-77-141(245)220-124(68-43-65-121(201)185(276)277)178(264)208-105(18)181(268)269)297-110(23)175(261)205-102(15)170(256)224-127(187(280)281)71-75-139(243)218-122(66-41-63-119(199)183(272)273)176(262)206-103(16)171(257)222-126(186(278)279)70-44-69-125(179(265)209-106(19)182(270)271)221-142(246)78-74-130(190(286)287)226-169(255)101(14)204-174(260)108(21)295-164-148(215-116(29)240)196(303-136(86-232)160(164)309-192-143(210-111(24)235)153(249)151(247)131(81-227)299-192)306-157-133(83-229)301-194(145(155(157)251)212-113(26)237)308-159-135(85-231)298-191(288)147(214-115(28)239)163(159)294-107(20)172(258)202-99(12)167(253)223-128(188(282)283)72-76-140(244)219-123(67-42-64-120(200)184(274)275)177(263)207-104(17)180(266)267/h45,47,49,51,53,55,57,59,61,79,99-110,119-138,143-166,191-198,227-234,247-252,288H,32-44,46,48,50,52,54,56,58,60,62-78,80-88,199-201H2,1-31H3,(H,202,258)(H,203,259)(H,204,260)(H,205,261)(H,206,262)(H,207,263)(H,208,264)(H,209,265)(H,210,235)(H,211,236)(H,212,237)(H,213,238)(H,214,239)(H,215,240)(H,216,241)(H,217,242)(H,218,243)(H,219,244)(H,220,245)(H,221,246)(H,222,257)(H,223,253)(H,224,256)(H,225,254)(H,226,255)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,289,290)(H,291,292)/p-10/b90-47+,91-49+,92-51-,93-53-,94-55-,95-57-,96-59-,97-61-,98-79-/t99-,100-,101-,102-,103-,104-,105-,106-,107+,108+,109+,110+,119+,120+,121+,122-,123-,124-,125-,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,191-,192+,193+,194+,195+,196+,197+,198+/m0/s1

InChIKey:

CMSRIHXPFPLAAP-MEPPFVSPSA-D

Databases

MetaCyc: CPD-12000

PubChem (CID): 46173163

Seed: cpd23186

MetaNetX: MNXM15410