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CHEBI:230420 - Polymyxin M

Default Structure
ChEBI IDCHEBI:230420
ChEBI NamePolymyxin M
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H96N16O14
Net Charge0
Average Mass1157.427
Monoisotopic Mass1156.72919
SMILESCCC(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]([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](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChIInChI=1S/C51H96N16O14/c1-8-27(4)11-9-10-12-38(71)58-31(13-19-52)46(76)66-40(29(6)69)50(80)63-34(16-22-55)43(73)61-36-18-24-57-49(79)39(28(5)68)65-47(77)35(17-23-56)60-42(72)33(15-21-54)62-51(81)41(30(7)70)67-48(78)37(25-26(2)3)64-44(74)32(14-20-53)59-45(36)75/h26-37,39-41,68-70H,8-25,52-56H2,1-7H3,(H,57,79)(H,58,71)(H,59,75)(H,60,72)(H,61,73)(H,62,81)(H,63,80)(H,64,74)(H,65,77)(H,66,76)(H,67,78)/t27?,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,39+,40+,41+/m1/s1
InChIKeyXRBFWBMDMQIAQF-ZHFMXAAZSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
Polymyxin M (CHEBI:230420) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-15-(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
170674ChemSpider