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Substance Name: Bombolitin I (Bombus pennsylvanicus)
RN: 95648-97-8
InChIKey: XRHPHXFRCMOODX-UHFFFAOYSA-N

Molecular Formula

  • C85-H155-N23-O19-S

Molecular Weight

  • 1835.3675
 
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Names and Synonyms

  • Bombolitin BI
  • Bombolitin I
  • Bombolitin I (Bombus pennsylvanicus)
  • L-Valinamide, L-isoleucyl-L-lysyl-L-isoleucyl-L-threonyl-L-threonyl-L-methionyl-L-leucyl-L-alanyl-L-lysyl-L-leucylglycyl-L-lysyl-L-valyl-L-leucyl-L-alanyl-L-histidyl-

Registry Numbers

CAS Registry Number

  • 95648-97-8

Other Registry Number

  • 213457-66-0

System Generated Number

  • 0095648978

Structure Descriptors

InChI

1S/C85H155N23O19S/c1-20-48(13)64(89)81(123)98-57(30-24-27-34-88)77(119)106-67(49(14)21-2)83(125)107-69(53(18)110)85(127)108-68(52(17)109)84(126)99-58(31-35-128-19)75(117)102-60(37-44(5)6)78(120)94-50(15)71(113)97-56(29-23-26-33-87)74(116)101-59(36-43(3)4)73(115)92-41-63(111)96-55(28-22-25-32-86)76(118)105-66(47(11)12)82(124)103-61(38-45(7)8)79(121)95-51(16)72(114)100-62(39-54-40-91-42-93-54)80(122)104-65(46(9)10)70(90)112/h40,42-53,55-62,64-69,109-110H,20-39,41,86-89H2,1-19H3,(H2,90,112)(H,91,93)(H,92,115)(H,94,120)(H,95,121)(H,96,111)(H,97,113)(H,98,123)(H,99,126)(H,100,114)(H,101,116)(H,102,117)(H,103,124)(H,104,122)(H,105,118)(H,106,119)(H,107,125)(H,108,127)

InChIKey

XRHPHXFRCMOODX-UHFFFAOYSA-N

Smiles

CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(C)C)C(=O)N)N