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Substance Name: Toxin SLT-IIv (Escherichia coli B-subunit reduced)
RN: 117743-73-4
InChIKey: VODKOFMFBOYUMM-OGGPGLHPSA-N

Molecular Formula

  • C334-H517-N91-O105-S3

Molecular Weight

  • 7666.618
 
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Names and Synonyms

  • Toxin SLT-IIv (Escherichia coli B-subunit reduced)

Registry Numbers

CAS Registry Number

  • 117743-73-4

System Generated Number

  • 0117743734

Structure Descriptors

InChI

1S/C336H530N92O107S3/c1-42-163(26)258(323(524)425-262(170(33)435)315(516)365-144-245(458)369-200(107-116-538-41)284(485)419-267(175(38)440)329(530)415-257(162(24)25)321(522)426-269(177(40)442)331(532)418-259(164(27)43-2)322(523)417-260(165(28)44-3)324(525)427-266(174(37)439)328(529)401-215(130-236(346)449)285(486)366-168(31)271(472)408-229(150-536)311(512)406-227(148-432)309(510)392-214(129-235(345)448)272(473)363-141-242(455)361-140-241(454)362-142-243(456)370-207(122-178-71-49-45-50-72-178)291(492)405-225(146-430)307(508)376-197(99-104-234(344)447)282(483)412-252(157(14)15)316(517)377-190(82-60-64-109-338)274(475)387-208(123-179-73-51-46-52-74-179)292(493)381-201(333(534)535)87-69-114-359-336(355)356)416-283(484)196(98-103-233(343)446)371-270(471)167(30)367-306(507)224(145-429)404-290(491)206(121-156(12)13)384-287(488)204(119-154(8)9)383-288(489)205(120-155(10)11)386-308(509)226(147-431)403-279(480)195(97-102-232(342)445)375-286(487)202(117-152(4)5)385-296(497)216(131-237(347)450)394-294(495)213(128-184-139-360-188-80-58-57-79-187(184)188)391-276(477)194(86-68-113-358-335(353)354)372-295(496)218(133-239(349)452)402-327(528)265(173(36)438)421-302(503)210(124-180-75-53-47-54-76-180)390-289(490)203(118-153(6)7)382-277(478)198(100-105-246(459)460)374-273(474)193(85-67-112-357-334(351)352)373-298(499)220(135-248(463)464)398-310(511)228(149-433)407-319(520)254(159(18)19)411-281(482)192(84-62-66-111-340)378-318(519)255(160(20)21)414-330(531)268(176(39)441)423-304(505)212(125-181-77-55-48-56-78-181)400-326(527)264(172(35)437)422-305(506)219(134-240(350)453)395-299(500)221(136-249(465)466)397-300(501)222(137-250(467)468)396-297(498)217(132-238(348)451)393-293(494)209(126-182-89-93-185(443)94-90-182)388-275(476)191(83-61-65-110-339)379-325(526)263(171(34)436)420-303(504)211(127-183-91-95-186(444)96-92-183)389-278(479)199(101-106-247(461)462)380-317(518)253(158(16)17)410-280(481)189(81-59-63-108-337)368-244(457)143-364-314(515)261(169(32)434)424-320(521)256(161(22)23)413-312(513)230(151-537)409-301(502)223(138-251(469)470)399-313(514)231-88-70-115-428(231)332(533)166(29)341/h45-58,71-80,89-96,139,152-177,189-231,252-269,360,429-444,536-537H,42-44,59-70,81-88,97-138,140-151,337-341H2,1-41H3,(H2,342,445)(H2,343,446)(H2,344,447)(H2,345,448)(H2,346,449)(H2,347,450)(H2,348,451)(H2,349,452)(H2,350,453)(H,361,455)(H,362,454)(H,363,473)(H,364,515)(H,365,516)(H,366,486)(H,367,507)(H,368,457)(H,369,458)(H,370,456)(H,371,471)(H,372,496)(H,373,499)(H,374,474)(H,375,487)(H,376,508)(H,377,517)(H,378,519)(H,379,526)(H,380,518)(H,381,493)(H,382,478)(H,383,489)(H,384,488)(H,385,497)(H,386,509)(H,387,475)(H,388,476)(H,389,479)(H,390,490)(H,391,477)(H,392,510)(H,393,494)(H,394,495)(H,395,500)(H,396,498)(H,397,501)(H,398,511)(H,399,514)(H,400,527)(H,401,529)(H,402,528)(H,403,480)(H,404,491)(H,405,492)(H,406,512)(H,407,520)(H,408,472)(H,409,502)(H,410,481)(H,411,482)(H,412,483)(H,413,513)(H,414,531)(H,415,530)(H,416,484)(H,417,523)(H,418,532)(H,419,485)(H,420,504)(H,421,503)(H,422,506)(H,423,505)(H,424,521)(H,425,524)(H,426,522)(H,427,525)(H,459,460)(H,461,462)(H,463,464)(H,465,466)(H,467,468)(H,469,470)(H,534,535)(H4,351,352,357)(H4,353,354,358)(H4,355,356,359)/t163-,164-,165-,166-,167-,168-,169+,170+,171+,172+,173+,174+,175+,176+,177+,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-,252-,253-,254-,255-,256-,257-,258-,259-,260-,261-,262-,263-,264-,265-,266-,267-,268-,269-/m0/s1

InChIKey

VODKOFMFBOYUMM-OGGPGLHPSA-N

Smiles

CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]7CCCN7C(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=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]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc8ccccc8)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc9ccccc9)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O