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CHEBI:223853 - Polymyxin T1

Default Structure
ChEBI IDCHEBI:223853
ChEBI NamePolymyxin T1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC58H102N16O12
Net Charge0
Average Mass1215.554
Monoisotopic Mass1214.78631
SMILESCC[C@H](C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@H](C)O
InChIInChI=1S/C58H102N16O12/c1-8-35(6)14-12-13-17-47(76)65-38(18-24-59)55(83)74-48(36(7)75)58(86)70-42(22-28-63)51(79)69-43-23-29-64-49(77)44(30-33(2)3)71-52(80)40(20-26-61)66-50(78)39(19-25-60)68-56(84)45(31-34(4)5)72-57(85)46(32-37-15-10-9-11-16-37)73-53(81)41(21-27-62)67-54(43)82/h9-11,15-16,33-36,38-46,48,75H,8,12-14,17-32,59-63H2,1-7H3,(H,64,77)(H,65,76)(H,66,78)(H,67,82)(H,68,84)(H,69,79)(H,70,86)(H,71,80)(H,72,85)(H,73,81)(H,74,83)/t35-,36-,38+,39+,40-,41+,42+,43-,44+,45-,46-,48+/m0/s1
InChIKeyIQLZHIIINCHIKY-KPIJIBMFSA-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 T1 (CHEBI:223853) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(6S)-N-[(2R)-4-amino-1-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6S,9R,12S,15S,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
Manual XrefsDatabases
78443140ChemSpider