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Substance Name: Apamin, 13-L-lysine-14-L-lysine-
RN: 66138-57-6
InChIKey: NANQHTHWICOGAY-NXQZUYNJSA-N

Molecular Formula

  • C79-H131-N27-O24-S4

Molecular Weight

  • 1971.3329
 
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Names and Synonyms

Synonyms

  • (Lys(sup 13),lys(sup 14))apamin
  • 13,14-Dide-L-arginyl-13,14-di-L-lysylapamin
  • 13-L-Lysine-14-L-lysineapamin

Systematic Name

  • Apamin, 13-L-lysine-14-L-lysine-

Registry Numbers

CAS Registry Number

  • 66138-57-6

System Generated Number

  • 0066138576

Structure Descriptors

InChI

1S/C79H131N27O24S4/c1-37(2)28-51-72(123)103-53-33-132-131-32-43(83)65(116)101-52(30-59(86)110)73(124)104-55(75(126)95-44(14-7-10-24-80)66(117)92-40(5)79(130)106-27-13-17-56(106)77(128)98-49(20-23-60(111)112)71(122)105-61(41(6)107)78(129)91-39(4)64(115)100-51)35-134-133-34-54(102-68(119)46(16-9-12-26-82)94-67(118)45(15-8-11-25-81)93-63(114)38(3)90-74(53)125)76(127)97-47(18-21-57(84)108)69(120)96-48(19-22-58(85)109)70(121)99-50(62(87)113)29-42-31-88-36-89-42/h31,36-41,43-56,61,107H,7-30,32-35,80-83H2,1-6H3,(H2,84,108)(H2,85,109)(H2,86,110)(H2,87,113)(H,88,89)(H,90,125)(H,91,129)(H,92,117)(H,93,114)(H,94,118)(H,95,126)(H,96,120)(H,97,127)(H,98,128)(H,99,121)(H,100,115)(H,101,116)(H,102,119)(H,103,123)(H,104,124)(H,105,122)(H,111,112)/t38-,39-,40-,41+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,61-/m0/s1

InChIKey

NANQHTHWICOGAY-NXQZUYNJSA-N

Smiles

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)N)C(=O)N1)CC(C)C)C)[C@@H](C)O)CCC(=O)O)C)CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N)CCCCN)CCCCN

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 42500ug/kg (42.5mg/kg)   European Journal of Biochemistry. Vol. 82, Pg. 293, 1978.