Margatoxin

Structural Information

Molecular Formula

C₁₇₈H₂₈₆N₅₂O₅₀S₇

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC3=O)CCCCN)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N7CCC[C@H]7C(=O)N[C@@H](CC8=CN=CN8)C(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCCN)C)C)CO)CCC(=O)N)CC9=CC=CC=C9)CCC(=O)N)C)CCCCN)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](C)O)CO)CCCCN)CCC(=O)N)CCCCN)CC(=O)N)CCSC)NC(=O)[C@H]([C@@H](C)O)N

InChI

InChI=1S/C178H286N52O50S7/c1-15-91(7)140(225-172(273)141(92(8)16-2)224-169(270)138(190)96(12)233)171(272)211-114(75-134(189)240)158(259)223-139(90(5)6)170(271)208-107(43-25-31-64-184)153(254)221-125-87-287-283-83-121-161(262)206-111(58-69-281-14)157(258)210-113(74-133(188)239)147(248)194-78-136(242)199-102(38-20-26-59-179)149(250)217-120-82-282-284-84-122(220-156(257)110(54-57-132(187)238)205-150(251)106(42-24-30-63-183)207-166(267)126-44-33-66-228(126)176(277)119(81-232)216-173(274)142(97(13)234)226-165(125)266)163(264)212-115(70-89(3)4)174(275)230-68-35-47-129(230)177(278)229-67-34-46-128(229)168(269)222-124(86-286-285-85-123(219-152(253)105(204-160(120)261)41-23-29-62-182)164(265)213-116(72-99-48-50-101(235)51-49-99)175(276)227-65-32-45-127(227)167(268)214-117(178(279)280)73-100-76-191-88-195-100)162(263)203-103(39-21-27-60-180)148(249)198-95(11)145(246)202-109(53-56-131(186)237)155(256)209-112(71-98-36-18-17-19-37-98)146(247)193-79-137(243)200-108(52-55-130(185)236)154(255)215-118(80-231)159(260)197-93(9)143(244)192-77-135(241)196-94(10)144(245)201-104(151(252)218-121)40-22-28-61-181/h17-19,36-37,48-51,76,88-97,102-129,138-142,231-235H,15-16,20-35,38-47,52-75,77-87,179-184,190H2,1-14H3,(H2,185,236)(H2,186,237)(H2,187,238)(H2,188,239)(H2,189,240)(H,191,195)(H,192,244)(H,193,247)(H,194,248)(H,196,241)(H,197,260)(H,198,249)(H,199,242)(H,200,243)(H,201,245)(H,202,246)(H,203,263)(H,204,261)(H,205,251)(H,206,262)(H,207,267)(H,208,271)(H,209,256)(H,210,258)(H,211,272)(H,212,264)(H,213,265)(H,214,268)(H,215,255)(H,216,274)(H,217,250)(H,218,252)(H,219,253)(H,220,257)(H,221,254)(H,222,269)(H,223,259)(H,224,270)(H,225,273)(H,226,266)(H,279,280)/t91-,92-,93-,94-,95-,96+,97+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,138-,139-,140-,141-,142-/m0/s1

InChIKey

OVJBOPBBHWOWJI-FYNXUGHNSA-N

Compound name

(2S)-2-[[(2S)-1-[(2S)-2-[[(aS,1R,3aS,4S,10S,16S,19R,22S,25S,28S,34S,37S,40R,45R,48S,51S,57S,60S,63S,69S,72S,75S,78S,85R,88S,91R,94S)-40-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-25,48,78,88,94-pentakis(4-aminobutyl)-a-(2-amino-2-oxoethyl)-22,63,72-tris(3-amino-3-oxopropyl)-69-benzyl-37-[(1R)-1-hydroxyethyl]-34,60-bis(hydroxymethyl)-51,57,75-trimethyl-16-(2-methylpropyl)-3a-(2-methylsulfanylethyl)-2a,3,5a,9,15,18,21,24,27,33,36,39,47,50,53,56,59,62,65,68,71,74,77,80,87,90,93,96,99-nonacosaoxo-7a,8a,42,43,82,83-hexathia-1a,2,4a,8,14,17,20,23,26,32,35,38,46,49,52,55,58,61,64,67,70,73,76,79,86,89,92,95,98-nonacosazahexacyclo[43.35.25.419,91.04,8.010,14.028,32]nonahectane-85-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Related CIDs

• CID 121596045