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Substance Name: Apamin, N-acetyl-4-(N6-acetyl-L-lysine)-
RN: 78114-13-3
InChIKey: VAFMQSHSBPRUEU-UNFQWQKZSA-N

Molecular Formula

  • C83-H135-N31-O26-S4

Molecular Weight

  • 2111.4345
 
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Names and Synonyms

  • Apamin, N-acetyl-4-(N6-acetyl-L-lysine)-

Registry Numbers

CAS Registry Number

  • 78114-13-3

System Generated Number

  • 0078114133

Structure Descriptors

InChI

1S/C83H135N31O26S4/c1-37(2)28-52-73(132)111-55-33-142-141-32-54(100-43(8)117)76(135)109-53(30-61(86)120)74(133)112-57(77(136)103-45(14-9-10-24-93-42(7)116)67(126)99-40(5)81(140)114-27-13-17-58(114)79(138)106-50(20-23-62(121)122)72(131)113-63(41(6)115)80(139)98-39(4)66(125)108-52)35-144-143-34-56(110-69(128)47(16-12-26-95-83(90)91)102-68(127)46(15-11-25-94-82(88)89)101-65(124)38(3)97-75(55)134)78(137)105-48(18-21-59(84)118)70(129)104-49(19-22-60(85)119)71(130)107-51(64(87)123)29-44-31-92-36-96-44/h31,36-41,45-58,63,115H,9-30,32-35H2,1-8H3,(H2,84,118)(H2,85,119)(H2,86,120)(H2,87,123)(H,92,96)(H,93,116)(H,97,134)(H,98,139)(H,99,126)(H,100,117)(H,101,124)(H,102,127)(H,103,136)(H,104,129)(H,105,137)(H,106,138)(H,107,130)(H,108,125)(H,109,135)(H,110,128)(H,111,132)(H,112,133)(H,113,131)(H,121,122)(H4,88,89,94)(H4,90,91,95)/t38-,39-,40-,41+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,63-/m0/s1

InChIKey

VAFMQSHSBPRUEU-UNFQWQKZSA-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)NC(=O)C)C(=O)N1)CC(C)C)C)[C@@H](C)O)CCC(=O)O)C)CCCCNC(=O)C)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)CCCNC(=N)N)CCCNC(=N)N