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Substance Name: Erabutoxin b
RN: 9083-23-2
InChIKey: WITZDNDAZYTMTC-MJQGTENLSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C286-H443-N87-O94-S8

Molecular Weight

  • 6868.7519
 
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Names and Synonyms

Name of Substance

  • Erabutoxin B

Synonym

  • Erabutoxin B

Systematic Name

  • Erabutoxin A, 26-L-histidine-

Registry Numbers

CAS Registry Number

  • 9083-23-2

System Generated Number

  • 0009083232

Structure Descriptors

InChI

1S/C286H451N87O94S8/c1-20-135(11)218(270(453)329-157(55-33-37-85-288)233(416)334-168(95-132(5)6)242(425)347-185(120-380)257(440)354-190(125-471)263(446)355-188(123-469)259(442)327-163(73-81-212(402)403)238(421)346-180(115-375)252(435)326-165(75-83-214(406)407)240(423)361-216(133(7)8)269(452)356-191(126-472)262(445)342-176(103-204(297)393)250(433)344-178(283(466)467)104-205(298)394)359-209(398)113-315-264(447)195-60-43-91-370(195)279(462)166(57-35-39-87-290)333-268(451)217(134(9)10)362-277(460)226(143(19)386)368-267(450)198-63-46-94-373(198)281(464)193(128-474)320-208(397)111-314-231(414)187(122-468)319-207(396)110-311-228(411)154(58-41-89-308-285(301)302)321-235(418)164(74-82-213(404)405)331-271(454)220(137(13)22-3)364-273(456)221(138(14)23-4)365-276(459)222(139(15)382)360-210(399)112-312-229(412)155(59-42-90-309-286(303)304)322-243(426)169(96-144-47-26-24-27-48-144)335-251(434)177(105-215(408)409)343-254(437)182(117-377)348-246(429)172(99-147-106-310-153-53-31-30-51-151(147)153)338-236(419)160(68-76-199(292)388)324-232(415)156(54-32-36-84-287)323-247(430)173(100-148-107-305-130-316-148)340-244(427)171(98-146-64-66-150(387)67-65-146)337-260(443)189(124-470)353-258(441)186(121-381)351-255(438)183(118-378)345-234(417)159(72-80-211(400)401)318-206(395)109-313-230(413)179(114-374)352-266(449)197-62-45-93-372(197)282(465)194(129-475)358-275(458)223(140(16)383)366-239(422)158(56-34-38-86-289)330-274(457)224(141(17)384)369-278(461)225(142(18)385)367-241(424)162(70-78-201(294)390)328-265(448)196-61-44-92-371(196)280(463)167(71-79-202(295)391)332-253(436)181(116-376)350-256(439)184(119-379)349-248(431)174(101-149-108-306-131-317-149)339-237(420)161(69-77-200(293)389)325-249(432)175(102-203(296)392)341-245(428)170(97-145-49-28-25-29-50-145)336-261(444)192(127-473)357-272(455)219(136(12)21-2)363-227(410)152(291)52-40-88-307-284(299)300/h24-31,47-51,53,64-67,106-108,130-143,152,154-198,216-226,310,374-387,468-475H,20-23,32-46,52,54-63,68-105,109-129,287-291H2,1-19H3,(H2,292,388)(H2,293,389)(H2,294,390)(H2,295,391)(H2,296,392)(H2,297,393)(H2,298,394)(H,305,316)(H,306,317)(H,311,411)(H,312,412)(H,313,413)(H,314,414)(H,315,447)(H,318,395)(H,319,396)(H,320,397)(H,321,418)(H,322,426)(H,323,430)(H,324,415)(H,325,432)(H,326,435)(H,327,442)(H,328,448)(H,329,453)(H,330,457)(H,331,454)(H,332,436)(H,333,451)(H,334,416)(H,335,434)(H,336,444)(H,337,443)(H,338,419)(H,339,420)(H,340,427)(H,341,428)(H,342,445)(H,343,437)(H,344,433)(H,345,417)(H,346,421)(H,347,425)(H,348,429)(H,349,431)(H,350,439)(H,351,438)(H,352,449)(H,353,441)(H,354,440)(H,355,446)(H,356,452)(H,357,455)(H,358,458)(H,359,398)(H,360,399)(H,361,423)(H,362,460)(H,363,410)(H,364,456)(H,365,459)(H,366,422)(H,367,424)(H,368,450)(H,369,461)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H,408,409)(H,466,467)(H4,299,300,307)(H4,301,302,308)(H4,303,304,309)/t135-,136-,137-,138-,139+,140+,141+,142+,143+,152-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-/m0/s1

InChIKey

WITZDNDAZYTMTC-MJQGTENLSA-N

Smiles

[H]/N=C(\N)/NCCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)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)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc5ccc(cc5)O)C(=O)N[C@@H](Cc6cnc[nH]6)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc7c[nH]c8c7cccc8)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc9ccccc9)C(=O)N[C@@H](CCCN/C(=N/[H])/N)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN/C(=N/[H])/N)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 150ug/kg (0.15mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Biochemical Journal. Vol. 99, Pg. 624, 1966.
mouse LDLo intravenous 2632ug/kg (2.632mg/kg)   Memorias do Instituto Butantan. Memoirs of the Butantan Institute. Vol. 33, Pg. 379, 1966.
rat LD50 intramuscular 70ug/kg (0.07mg/kg)   "Animal Toxins, a Collection of Papers Presented at the International Symposium on Animal Toxins, 1st, 1966," Russell, F.E., and P.R. Saunders, eds., New York, Pergamon Press Inc., 1967Vol. -, Pg. 249, 1967.