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Substance Name: Circulin A
RN: 1271111-95-5
UNII: 5EQC2W0FWU
InChIKey: CQLCVUOURZVYSE-DWPOUDBJSA-N

Molecular Formula

  • C53-H100-N16-O13

Molecular Weight

  • 1169.472
 
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Names and Synonyms

Name of Substance

  • Circulin A

Synonyms

  • (2S)-4-Amino-2-(((6S)-6-methyl-1-oxooctyl)amino)butanoyl-L-threonyl-(2S)-2,4-diaminobutanoyl-(2S)-2,4-diaminobutanoyl-(2S)-2,4-diaminobutanoyl-D-leucyl-L-isoleucyl-(2S)-2,4-diaminobutanoyl-(2S)-2,4-diaminobutanoyl-L-threonine (10->4)-lactam
  • 7-Isoleucine-polymyxin E1
  • 7-L-Isoleucinepolymyxin E1
  • Circulin A
  • Circulin A (bacillus circulans)
  • Colistin III
  • UNII-5EQC2W0FWU

Registry Numbers

CAS Registry Number

  • 1271111-95-5

FDA UNII

  • 5EQC2W0FWU

System Generated Number

  • 1271111955

Structure Descriptors

InChI

1S/C53H100N16O13/c1-9-29(5)13-11-12-14-40(72)60-33(15-21-54)48(77)69-43(32(8)71)53(82)65-36(18-24-57)45(74)63-38-20-26-59-51(80)42(31(7)70)68-49(78)37(19-25-58)62-44(73)35(17-23-56)64-52(81)41(30(6)10-2)67-50(79)39(27-28(3)4)66-46(75)34(16-22-55)61-47(38)76/h28-39,41-43,70-71H,9-27,54-58H2,1-8H3,(H,59,80)(H,60,72)(H,61,76)(H,62,73)(H,63,74)(H,64,81)(H,65,82)(H,66,75)(H,67,79)(H,68,78)(H,69,77)/t29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,41-,42-,43-/m0/s1

InChIKey

CQLCVUOURZVYSE-DWPOUDBJSA-N

Smiles

CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)CC)[C@@H](C)O