A peptidoglycan with l,d cross-links (mycobacteria)

Structural Information

Molecular Formula

C₁₉₈H₃₂₀N₂₈O₈₇P₂

SMILES

C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)N[C@H](CCC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]5[C@H]([C@H](O[C@@H]([C@H]5O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)CO)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)NC(=O)C)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@@H](C)C(=O)O)C(=O)O)NC(=O)C)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CO)CO)NC(=O)C)C(=O)O)N)C(=O)N[C@@H](C)C(=O)O)C(=O)O)NC(=O)C)O)NC(=O)C)CO)O)NC(=O)C

InChI

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(297-110(23)174(260)205-102(15)170(256)224-129(189(284)285)73-77-141(245)220-124(68-43-65-121(201)185(276)277)178(264)208-105(18)182(270)271)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)204-101(14)169(255)225-130(190(286)287)74-78-142(246)221-125(179(265)209-106(19)183(272)273)69-44-70-126(186(278)279)226-175(261)119(199)63-41-66-122(176(262)206-103(16)180(266)267)218-139(243)75-71-127(187(280)281)223-168(254)100(13)203-172(258)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)171(257)202-99(12)167(253)222-128(188(282)283)72-76-140(244)219-123(67-42-64-120(200)184(274)275)177(263)207-104(17)181(268)269/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,202,257)(H,203,258)(H,204,259)(H,205,260)(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,222,253)(H,223,254)(H,224,256)(H,225,255)(H,226,261)(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)/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

MADWMEYPWAXTAN-MEPPFVSPSA-N

Compound name

(2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R)-1-[[(2S)-1-[[(1R)-4-[[(2S,6R)-7-[[(1R,5S)-5-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2R)-1-[[(2S)-1-[[(1R)-4-[[(2S,6R)-6-amino-6-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-[[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxy-6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]amino]-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1,7-dioxoheptan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1S)-1-carboxyethyl]amino]-7-oxoheptanoic acid

Related CIDs

• CID 46173553