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Substance Name: Sarafotoxin S 6c (reduced)
RN: 116495-45-5
InChIKey: NBWXJBFLULMNEY-JHOSIGDNSA-N

Molecular Formula

  • C103-H151-N27-O37-S5

Molecular Weight

  • 2519.8079
 
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Names and Synonyms

  • Sarafotoxin 6c (reduced)
  • Sarafotoxin c (reduced)
  • Sarafotoxin S 6c (reduced)

Registry Numbers

CAS Registry Number

  • 116495-45-5

System Generated Number

  • 0116495455

Structure Descriptors

InChI

1S/C103H151N27O37S5/c1-10-46(6)80(100(163)123-67(103(166)167)30-50-37-109-54-19-15-14-18-52(50)54)128-99(162)79(45(4)5)127-95(158)66(36-78(144)145)120-85(148)55(20-23-71(105)133)112-90(153)61(31-51-38-108-43-110-51)117-97(160)69(41-170)125-89(152)60(29-49-16-12-11-13-17-49)116-91(154)62(32-72(106)134)118-88(151)59(28-44(2)3)115-96(159)68(40-169)124-86(149)57(22-25-75(138)139)111-84(147)56(21-24-74(136)137)113-94(157)65(35-77(142)143)122-101(164)82(48(8)132)130-87(150)58(26-27-172-9)114-93(156)64(34-76(140)141)121-92(155)63(33-73(107)135)119-98(161)70(42-171)126-102(165)81(47(7)131)129-83(146)53(104)39-168/h11-19,37-38,43-48,53,55-70,79-82,109,131-132,168-171H,10,20-36,39-42,104H2,1-9H3,(H2,105,133)(H2,106,134)(H2,107,135)(H,108,110)(H,111,147)(H,112,153)(H,113,157)(H,114,156)(H,115,159)(H,116,154)(H,117,160)(H,118,151)(H,119,161)(H,120,148)(H,121,155)(H,122,164)(H,123,163)(H,124,149)(H,125,152)(H,126,165)(H,127,158)(H,128,162)(H,129,146)(H,130,150)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,166,167)/t46-,47+,48+,53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,79-,80-,81-,82-/m0/s1

InChIKey

NBWXJBFLULMNEY-JHOSIGDNSA-N

Smiles

CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CS)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N