Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Apamin, N-acetyl-4-(N6-acetyl-L-lysine)-18-(N-acetyl-L-histidinamide)-
RN: 78114-12-2
InChIKey: QWOGRPFFVYHYJX-YJJJNSLFSA-N

Molecular Formula

  • C85-H137-N31-O27-S4

Molecular Weight

  • 2153.4713
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

  • Apamin, N-acetyl-4-(N6-acetyl-L-lysine)-18-(N-acetyl-L-histidinamide)-

Registry Numbers

CAS Registry Number

  • 78114-12-2

System Generated Number

  • 0078114122

Structure Descriptors

InChI

1S/C85H137N31O27S4/c1-38(2)29-53-75(135)113-57-34-145-144-33-56(101-44(8)119)78(138)111-55(31-63(88)123)76(136)114-59(79(139)105-47(15-10-11-25-94-43(7)118)68(128)100-41(5)83(143)116-28-14-18-60(116)81(141)108-52(21-24-64(124)125)73(133)115-65(42(6)117)82(142)99-40(4)67(127)109-53)36-147-146-35-58(112-70(130)49(17-13-27-96-85(91)92)104-69(129)48(16-12-26-95-84(89)90)103-66(126)39(3)98-77(57)137)80(140)107-50(19-22-61(86)121)71(131)106-51(20-23-62(87)122)72(132)110-54(74(134)102-45(9)120)30-46-32-93-37-97-46/h32,37-42,47-60,65,117H,10-31,33-36H2,1-9H3,(H2,86,121)(H2,87,122)(H2,88,123)(H,93,97)(H,94,118)(H,98,137)(H,99,142)(H,100,128)(H,101,119)(H,103,126)(H,104,129)(H,105,139)(H,106,131)(H,107,140)(H,108,141)(H,109,127)(H,110,132)(H,111,138)(H,112,130)(H,113,135)(H,114,136)(H,115,133)(H,124,125)(H4,89,90,95)(H4,91,92,96)(H,102,120,134)/t39-,40-,41-,42+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1

InChIKey

QWOGRPFFVYHYJX-YJJJNSLFSA-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)NC(=O)C)CCCNC(=N)N)CCCNC(=N)N