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CHEBI:218341 - Polymyxin Ile-E8

ChEBI IDCHEBI:218341
ChEBI NamePolymyxin Ile-E8
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H102N16O13
Net Charge0
Average Mass1183.509
Monoisotopic Mass1182.78123
SMILESCCC(C)CCCCCC(=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(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O
InChIInChI=1S/C54H102N16O13/c1-9-30(5)14-12-11-13-15-41(73)61-34(16-22-55)49(78)70-44(33(8)72)54(83)66-37(19-25-58)46(75)64-39-21-27-60-52(81)43(32(7)71)69-50(79)38(20-26-59)63-45(74)36(18-24-57)65-53(82)42(31(6)10-2)68-51(80)40(28-29(3)4)67-47(76)35(17-23-56)62-48(39)77/h29-40,42-44,71-72H,9-28,55-59H2,1-8H3,(H,60,81)(H,61,73)(H,62,77)(H,63,74)(H,64,75)(H,65,82)(H,66,83)(H,67,76)(H,68,80)(H,69,79)(H,70,78)
InChIKeyZQDODKJTNPWCKJ-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 Ile-E8 (CHEBI:218341) is a polypeptide (CHEBI:15841)
IUPAC Name 
N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-12-butan-2-yl-3-(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]-7-methylnonanamide
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78444319ChemSpider