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Substance Name: Toxin I, entero- (Escherichia coli heat-stable reduced) 72
RN: 75661-71-1
InChIKey: RVKYRTUEMPHCFM-UGPMERFJSA-N

Molecular Formula

  • C347-H558-N88-O112-S10

Molecular Weight

  • 4078.6976
 
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Names and Synonyms

  • Toxin I, entero- (Escherichia coli heat-stable reduced) 72

Registry Numbers

CAS Registry Number

  • 75661-71-1

System Generated Number

  • 0075661711

Structure Descriptors

InChI

1S/C172H274N52O53S5/c1-19-79(5)126(215-146(253)108(61-93-42-46-97(237)47-43-93)201-141(248)103(48-49-124(175)238)197-163(270)129(88(14)232)219-152(259)116(72-230)210-158(265)122-38-28-55-222(122)166(273)99(174)50-58-282-18)160(267)196-102(35-26-53-184-171(178)179)140(247)198-105(36-27-54-185-172(180)181)168(275)223-56-29-37-121(223)157(264)193-83(9)135(242)205-111(67-225)149(256)208-114(70-228)147(254)202-107(60-92-40-44-96(236)45-41-92)144(251)189-81(7)133(240)206-113(69-227)151(258)214-120(76-281)156(263)216-127(80(6)20-2)161(268)204-109(62-94-64-186-100-32-22-21-31-98(94)100)145(252)212-118(74-279)154(261)192-85(11)137(244)217-128(87(13)231)162(269)194-84(10)136(243)211-117(73-278)153(260)191-82(8)134(241)207-112(68-226)150(257)213-119(75-280)155(262)203-110(63-95-65-182-77-188-95)139(246)187-66-125(239)195-101(34-25-52-183-170(176)177)142(249)218-131(90(16)234)165(272)220-130(89(15)233)164(271)199-104(33-23-24-51-173)167(274)224-57-30-39-123(224)159(266)209-115(71-229)148(255)200-106(59-78(3)4)143(250)190-86(12)138(245)221-132(91(17)235)169(276)277/h21-22,31-32,40-47,64-65,77-91,99,101-123,126-132,186,225-237,278-281H,19-20,23-30,33-39,48-63,66-76,173-174H2,1-18H3,(H2,175,238)(H,182,188)(H,187,246)(H,189,251)(H,190,250)(H,191,260)(H,192,261)(H,193,264)(H,194,269)(H,195,239)(H,196,267)(H,197,270)(H,198,247)(H,199,271)(H,200,255)(H,201,248)(H,202,254)(H,203,262)(H,204,268)(H,205,242)(H,206,240)(H,207,241)(H,208,256)(H,209,266)(H,210,265)(H,211,243)(H,212,252)(H,213,257)(H,214,258)(H,215,253)(H,216,263)(H,217,244)(H,218,249)(H,219,259)(H,220,272)(H,221,245)(H,276,277)(H4,176,177,183)(H4,178,179,184)(H4,180,181,185)/t79-,80-,81-,82-,83-,84-,85-,86-,87+,88+,89+,90+,91+,99-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,126-,127-,128-,129-,130-,131-,132-/m0/s1

InChIKey

RVKYRTUEMPHCFM-UGPMERFJSA-N

Smiles

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc5cnc[nH]5)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](Cc7ccc(cc7)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CCSC)N