iberiotoxin (CHEBI:233564)

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CHEBI:233564 - iberiotoxin

ChEBI ID	CHEBI:233564
ChEBI Name	iberiotoxin
Stars
Submitter	FlyBase
Downloads	Molfile

Formula	C179H274N50O55S7
Net Charge	0
Average Mass	4230.925
Monoisotopic Mass	4227.82256
SMILES	CSCCC(/N=C(\O)C1CSSCC(/N=C(\O)C(/N=C(\O)C(CO)/N=C(\O)C(Cc2cnc3ccccc23)/N=C(\O)C2CSSCC(/N=C(\O)C(CC(=O)O)/N=C(\O)C(/N=C(\O)C(CC(=O)O)/N=C(\O)C(/N=C(\O)C(Cc3ccccc3)/N=C(\O)C3CCC(O)=N3)C(C)O)C(C)C)/C(O)=N\C(CO)/C(O)=N\C(C(C)C)/C(O)=N\C(CO)/C(O)=N\C(CCCCN)/C(O)=N\C(CCC(=O)O)/C(O)=N\2)C(C)C)/C(O)=N\C(CCCCN)/C(O)=N\C(CC(=O)O)/C(O)=N\C(CC(C)C)/C(O)=N\C(Cc2ccccc2)/C(O)=N\C/C(O)=N\C(C(C)C)/C(O)=N\C(CC(=O)O)/C(O)=N\C(CCCNC(=N)N)/C(O)=N\C/C(O)=N\C(CCCCN)/C(O)=N\1)/C(O)=N/C/C(O)=N/C(CCCCN)/C(O)=N/C(CCCCN)/C(O)=N/C1CSSCC(/C(O)=N/C(Cc2ccc(O)cc2)/C(O)=N/C(CCC(=N)O)C(=O)O)/N=C(/O)C(CCCNC(=N)N)/N=C\1O
InChI	InChI=1S/C179H274N50O55S7/c1-87(2)65-111-155(261)208-112(66-93-33-15-13-16-34-93)146(252)195-77-133(239)225-139(88(3)4)172(278)213-117(71-136(244)245)158(264)199-100(44-31-62-190-178(186)187)144(250)193-75-131(237)198-102(40-22-27-58-181)148(254)219-124(167(273)205-109(56-64-285-12)145(251)194-76-132(238)197-101(39-21-26-57-180)147(253)200-105(43-25-30-61-184)151(257)220-123-81-286-288-83-125(221-152(258)106(203-166(123)272)45-32-63-191-179(188)189)169(275)210-113(68-95-46-48-97(234)49-47-95)156(262)206-110(177(283)284)50-53-129(185)235)82-287-291-86-128(168(274)202-104(42-24-29-60-183)150(256)212-116(70-135(242)243)159(265)207-111)224-175(281)142(91(9)10)228-164(270)121(79-231)216-157(263)115(69-96-74-192-99-38-20-19-37-98(96)99)211-170(276)126-84-289-290-85-127(171(277)217-122(80-232)165(271)227-141(90(7)8)174(280)218-120(78-230)163(269)201-103(41-23-28-59-182)149(255)204-108(154(260)222-126)52-55-134(240)241)223-160(266)118(72-137(246)247)214-173(279)140(89(5)6)226-162(268)119(73-138(248)249)215-176(282)143(92(11)233)229-161(267)114(67-94-35-17-14-18-36-94)209-153(259)107-51-54-130(236)196-107/h13-20,33-38,46-49,74,87-92,100-128,139-143,192,230-234H,21-32,39-45,50-73,75-86,180-184H2,1-12H3,(H2,185,235)(H,193,250)(H,194,251)(H,195,252)(H,196,236)(H,197,238)(H,198,237)(H,199,264)(H,200,253)(H,201,269)(H,202,274)(H,203,272)(H,204,255)(H,205,273)(H,206,262)(H,207,265)(H,208,261)(H,209,259)(H,210,275)(H,211,276)(H,212,256)(H,213,278)(H,214,279)(H,215,282)(H,216,263)(H,217,277)(H,218,280)(H,219,254)(H,220,257)(H,221,258)(H,222,260)(H,223,266)(H,224,281)(H,225,239)(H,226,268)(H,227,271)(H,228,270)(H,229,267)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,283,284)(H4,186,187,190)(H4,188,189,191)
InChIKey	VDNVVLOBNHIMQA-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Mesobuthus tamulus (ncbitaxon:34647)	-	PubMed (1384740)

Roles Classification

Biological Role:

toxin Poisonous substance produced by a biological organism such as a microbe, animal or plant.

ChEBI Ontology

Outgoing Relation(s)
	iberiotoxin (CHEBI:233564) has role toxin (CHEBI:27026)
	iberiotoxin (CHEBI:233564) is a organic molecular entity (CHEBI:50860)

IUPAC Name
5-amino-2-[[2-[[10-[[6-amino-2-[[6-amino-2-[[2-[[2-[[7,34-bis(4-aminobutyl)-37-[[2-[[2-[[2-[[10-(4-aminobutyl)-22-[[3-carboxy-2-[[2-[[3-carboxy-2-[[3-hydroxy-2-[[2-[(5-oxopyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-(2-carboxyethyl)-13,19-bis(hydroxymethyl)-6,9,12,15,18,21-hexaoxo-16-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-25-benzyl-13-(3-carbamimidamidopropyl)-16,31-bis(carboxymethyl)-28-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-19-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-7-(3-carbamimidamidopropyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

IUPAC Name

5-amino-2-[[2-[[10-[[6-amino-2-[[6-amino-2-[[2-[[2-[[7,34-bis(4-aminobutyl)-37-[[2-[[2-[[2-[[10-(4-aminobutyl)-22-[[3-carboxy-2-[[2-[[3-carboxy-2-[[3-hydroxy-2-[[2-[(5-oxopyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-(2-carboxyethyl)-13,19-bis(hydroxymethyl)-6,9,12,15,18,21-hexaoxo-16-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-25-benzyl-13-(3-carbamimidamidopropyl)-16,31-bis(carboxymethyl)-28-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-19-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-7-(3-carbamimidamidopropyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundecane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

Synonym	Source
H-DL-Pyr-DL-Phe-DL-xiThr-DL-Asp-DL-Val-DL-Asp-DL-Cys(1)-DL-Ser-DL-Val-DL-Ser-DL-Lys-DL-Glu-DL-Cys(1)-DL-Trp-DL-Ser-DL-Val-DL-Cys(2)-DL-Lys-DL-Asp-DL-Leu-DL-Phe-Gly-DL-Val-DL-Asp-DL-Arg-Gly-DL-Lys-DL-Cys(2)-DL-Met-Gly-DL-Lys-DL-Lys-DL-Cys(3)-DL-Arg-DL-Cys(3)-DL-Tyr-DL-Gln-OH	SUBMITTER

Registry Numbers	Sources
CAS:129203-60-7	SUBMITTER

Citations