CHEBI:203101 - Polymyxin E4

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Polymyxin E4
ChEBI ID CHEBI:203101
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C51H96N16O13
Net Charge 0
Average Mass 1141.428
Monoisotopic Mass 1140.73428
InChI InChI=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)
InChIKey IGZOTOYZJGHBOQ-UHFFFAOYSA-N
SMILES O=C1NCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCCCCC)CCN)C(O)C)CCN)C(=O)NC(C(=O)NC(C(=O)NC(C(NC(C(NC(C(NC1C(O)C)=O)CCN)=O)CCN)=O)CC(C)C)CC(C)C)CCN
Metabolite of Species Details
Bacillus (NCBI:txid1386) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
Manual Xref Database
78444037 ChemSpider
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