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CHEBI:203101 - Polymyxin E4

ChEBI IDCHEBI:203101
ChEBI NamePolymyxin E4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H96N16O13
Net Charge0
Average Mass1141.428
Monoisotopic Mass1140.73428
SMILESCCCCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O
InChIInChI=1S/C51H96N16O13/c1-8-9-10-11-12-39(70)58-31(13-19-52)46(75)67-41(30(7)69)51(80)63-34(16-22-55)43(72)62-36-18-24-57-50(79)40(29(6)68)66-47(76)35(17-23-56)60-42(71)32(14-20-53)61-48(77)37(25-27(2)3)65-49(78)38(26-28(4)5)64-44(73)33(15-21-54)59-45(36)74/h27-38,40-41,68-69H,8-26,52-56H2,1-7H3,(H,57,79)(H,58,70)(H,59,74)(H,60,71)(H,61,77)(H,62,72)(H,63,80)(H,64,73)(H,65,78)(H,66,76)(H,67,75)
InChIKeyIGZOTOYZJGHBOQ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (11560379)
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 E4 (CHEBI:203101) is a polypeptide (CHEBI:15841)
IUPAC Name 
N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-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]heptanamide
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