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CHEBI:223858 - Polymyxin S1

ChEBI IDCHEBI:223858
ChEBI NamePolymyxin S1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H91N15O15
Net Charge0
Average Mass1178.401
Monoisotopic Mass1177.68191
SMILESCC[C@H](C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N[C@H]1CCNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O
InChIInChI=1S/C53H91N15O15/c1-6-28(2)12-10-11-15-40(73)59-33(16-21-54)47(77)67-43(31(5)72)53(83)65-39(27-69)50(80)62-37-20-25-58-51(81)41(29(3)70)66-48(78)36(19-24-57)61-44(74)35(18-23-56)63-52(82)42(30(4)71)68-49(79)38(26-32-13-8-7-9-14-32)64-45(75)34(17-22-55)60-46(37)76/h7-9,13-14,28-31,33-39,41-43,69-72H,6,10-12,15-27,54-57H2,1-5H3,(H,58,81)(H,59,73)(H,60,76)(H,61,74)(H,62,80)(H,63,82)(H,64,75)(H,65,83)(H,66,78)(H,67,77)(H,68,79)/t28-,29-,30+,31+,33+,34+,35+,36+,37-,38-,39+,41+,42-,43-/m0/s1
InChIKeyQKTORMYLLAWGLE-BOZMKJNLSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (195923)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Polymyxin S1 (CHEBI:223858) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(6S)-N-[(2R)-4-amino-1-[[(2S,3R)-3-hydroxy-1-[[(2R)-3-hydroxy-1-oxo-1-[[(3R,6R,9R,12S,15S,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
Manual XrefsDatabases
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