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Substance Name: Toxic shock syndrome toxin-1 (58-78)
RN: 137593-46-5
InChIKey: SJUGAEZRAILLIQ-MQLQSYESSA-N

Molecular Formula

  • C98-H171-N33-O35

Molecular Weight

  • 2371.62
 
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Names and Synonyms

Name of Substance

  • Toxic shock syndrome toxin-1 (58-78)

Synonym

  • Tsst-1 (58-78)

Systematic Name

  • Glycine, L-lysylglycyl-L-alpha-glutamyl-L-lysyl-L-valyl-L-alpha-aspartyl-L-leucyl-L-asparaginyl-L-threonyl-L-lysyl-L-arginyl-L-threonyl-L-lysyl-L-lysyl-L-seryl-L-glutaminyl-L-histidyl-L-threonyl-L-seryl-L-alpha-glutamyl-

Registry Numbers

CAS Registry Number

  • 137593-46-5

System Generated Number

  • 0137593465

Structure Descriptors

InChI

1S/C98H171N33O35/c1-47(2)37-62(122-89(158)65(40-73(144)145)125-94(163)75(48(3)4)128-86(155)57(23-12-17-35-103)116-84(153)60(27-30-72(142)143)114-70(139)42-111-79(148)53(104)19-8-13-31-99)88(157)124-64(39-69(106)138)91(160)131-77(50(6)135)96(165)121-56(22-11-16-34-102)82(151)117-58(24-18-36-110-98(107)108)87(156)129-76(49(5)134)95(164)120-55(21-10-15-33-101)81(150)115-54(20-9-14-32-100)83(152)126-66(44-132)92(161)119-61(25-28-68(105)137)85(154)123-63(38-52-41-109-46-113-52)90(159)130-78(51(7)136)97(166)127-67(45-133)93(162)118-59(26-29-71(140)141)80(149)112-43-74(146)147/h41,46-51,53-67,75-78,132-136H,8-40,42-45,99-104H2,1-7H3,(H2,105,137)(H2,106,138)(H,109,113)(H,111,148)(H,112,149)(H,114,139)(H,115,150)(H,116,153)(H,117,151)(H,118,162)(H,119,161)(H,120,164)(H,121,165)(H,122,158)(H,123,154)(H,124,157)(H,125,163)(H,126,152)(H,127,166)(H,128,155)(H,129,156)(H,130,159)(H,131,160)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H4,107,108,110)/t49-,50-,51-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,75+,76+,77+,78+/m1/s1

InChIKey

SJUGAEZRAILLIQ-MQLQSYESSA-N

Smiles

N([C@H](C(N[C@H](C(N[C@H](C(=O)N[C@@H](CC(O)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CCCCN)C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)NCC(=O)O)CCC(O)=O)=O)CO)=O)[C@@H](C)O)=O)Cc1cnc[nH]1)=O)CCC(=O)N)=O)CO)=O)CCCCN)CCCCN)=O)[C@@H](C)O)=O)CCCNC(=N)N)=O)=O)[C@@H](C)O)=O)CC(=O)N)=O)CC(C)C)=O)C(C)C)=O)CCCCN)=O)CCC(O)=O)C(CNC(=O)[C@@H](N)CCCCN)=O