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Substance Name: Cerebratulus lacteus toxin B-II
RN: 79586-20-2
InChIKey: DTNHITHEJZYUMY-INZKDBJYSA-N

Molecular Formulas

  • C248-H391-N81-O79-S8
  • C248-H391-O79-S8

Molecular Weight

  • 6027.8329
 
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Names and Synonyms

Name of Substance

  • Cerebratulus lacteus toxin B-II

Synonyms

  • CL Toxin B-II
  • Neurotoxin B II

Systematic Name

  • Neurotoxin B II (Cerebratulus lacteus reduced)

Registry Numbers

CAS Registry Number

  • 79586-20-2

System Generated Number

  • 0079586202

Structure Descriptors

InChI

1S/C248H391N81O79S8/c1-14-116(4)193(325-238(399)175(112-416)322-226(387)161(91-191(356)357)309-225(386)160(90-190(354)355)307-219(380)152(80-126-53-57-132(337)58-54-126)302-215(376)149(62-66-178(259)340)297-210(371)142(45-22-30-72-252)291-211(372)147(51-36-78-271-248(266)267)295-235(396)173(110-414)321-223(384)158(88-182(263)344)305-221(382)156(86-180(261)342)304-216(377)151(64-68-188(350)351)298-233(394)170(107-411)316-201(362)121(9)285-239(400)176-52-37-79-329(176)245(406)162(81-127-55-59-133(338)60-56-127)311-227(388)164(101-330)289-184(346)97-274-183(345)96-276-205(366)153(82-128-92-272-136-40-17-15-38-134(128)136)310-242(403)194(123(11)334)327-230(391)167(104-333)314-228(389)165(102-331)313-197(358)117(5)257)241(402)299-146(49-26-34-76-256)214(375)319-172(109-413)236(397)296-148(61-65-177(258)339)204(365)278-100-187(349)287-140(43-20-28-70-250)207(368)303-154(83-129-93-273-137-41-18-16-39-135(129)137)218(379)282-118(6)198(359)275-98-185(347)286-139(42-19-27-69-249)206(367)290-138(50-35-77-270-247(264)265)203(364)277-99-186(348)288-141(44-21-29-71-251)208(369)317-168(105-409)231(392)283-119(7)199(360)281-120(8)200(361)301-155(84-130-94-268-113-279-130)220(381)320-169(106-410)232(393)284-122(10)202(363)324-192(115(2)3)240(401)300-150(63-67-179(260)341)217(378)326-196(125(13)336)244(405)328-195(124(12)335)243(404)315-166(103-332)229(390)323-174(111-415)237(398)306-157(87-181(262)343)222(383)308-159(89-189(352)353)224(385)293-145(48-25-33-75-255)213(374)318-171(108-412)234(395)294-143(46-23-31-73-253)209(370)292-144(47-24-32-74-254)212(373)312-163(246(407)408)85-131-95-269-114-280-131/h15-18,38-41,53-60,92-95,113-125,138-176,192-196,272-273,330-338,409-416H,14,19-37,42-52,61-91,96-112,249-257H2,1-13H3,(H2,258,339)(H2,259,340)(H2,260,341)(H2,261,342)(H2,262,343)(H2,263,344)(H,268,279)(H,269,280)(H,274,345)(H,275,359)(H,276,366)(H,277,364)(H,278,365)(H,281,360)(H,282,379)(H,283,392)(H,284,393)(H,285,400)(H,286,347)(H,287,349)(H,288,348)(H,289,346)(H,290,367)(H,291,372)(H,292,370)(H,293,385)(H,294,395)(H,295,396)(H,296,397)(H,297,371)(H,298,394)(H,299,402)(H,300,401)(H,301,361)(H,302,376)(H,303,368)(H,304,377)(H,305,382)(H,306,398)(H,307,380)(H,308,383)(H,309,386)(H,310,403)(H,311,388)(H,312,373)(H,313,358)(H,314,389)(H,315,404)(H,316,362)(H,317,369)(H,318,374)(H,319,375)(H,320,381)(H,321,384)(H,322,387)(H,323,390)(H,324,363)(H,325,399)(H,326,378)(H,327,391)(H,328,405)(H,350,351)(H,352,353)(H,354,355)(H,356,357)(H,407,408)(H4,264,265,270)(H4,266,267,271)/t116-,117-,118-,119-,120-,121-,122-,123+,124+,125+,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,192-,193-,194-,195-,196-/m0/s1

InChIKey

DTNHITHEJZYUMY-INZKDBJYSA-N

Smiles

CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc6c[nH]c7ccccc67)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=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](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc9cnc[nH]9)C(=O)O