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Substance Name: Bombolitin III
RN: 95732-42-6
InChIKey: GAUXPYFZYSOITP-UHFFFAOYSA-N

Molecular Formula

  • C87-H157-N23-O19-S

Molecular Weight

  • 1861.4053
 
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Names and Synonyms

Synonyms

  • Bombolitin I (Bombus pennsylvanicus), 4-L-methionine-5-L-aspartic acid-6-L-isoleucine-
  • Bombolitin III (Bombus pennsylvanicus)
  • Ile-Lys-Ile-Met-Asp-Ile-Leu-Ala-Lys-Leu-Gly-Lys-Val-Leu-Ala-His-Val-NH2
  • L-Valinamide, L-isoleucyl-L-lysyl-L-isoleucyl-L-methionyl-L-alpha-aspartyl-L-isoleucyl-L-leucyl-L-alanyl-L-lysyl-L-leucylglycyl-L-lysyl-L-valyl-L-leucyl-L-alanyl-L-histidyl-

Systematic Name

  • Bombolitin III

Registry Numbers

CAS Registry Number

  • 95732-42-6

System Generated Number

  • 0095732426

Structure Descriptors

InChI

1S/C87H157N23O19S/c1-20-50(14)67(91)84(126)100-58(31-25-28-35-90)79(121)109-70(51(15)21-2)86(128)101-59(32-36-130-19)77(119)104-64(41-66(112)113)83(125)110-71(52(16)22-3)87(129)106-62(39-47(8)9)81(123)96-53(17)73(115)99-57(30-24-27-34-89)76(118)103-60(37-45(4)5)75(117)94-43-65(111)98-56(29-23-26-33-88)78(120)108-69(49(12)13)85(127)105-61(38-46(6)7)80(122)97-54(18)74(116)102-63(40-55-42-93-44-95-55)82(124)107-68(48(10)11)72(92)114/h42,44-54,56-64,67-71H,20-41,43,88-91H2,1-19H3,(H2,92,114)(H,93,95)(H,94,117)(H,96,123)(H,97,122)(H,98,111)(H,99,115)(H,100,126)(H,101,128)(H,102,116)(H,103,118)(H,104,119)(H,105,127)(H,106,129)(H,107,124)(H,108,120)(H,109,121)(H,110,125)(H,112,113)

InChIKey

GAUXPYFZYSOITP-UHFFFAOYSA-N

Smiles

CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)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