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CHEBI:211004 - Polymyxin B5

ChEBI IDCHEBI:211004
ChEBI NamePolymyxin B5
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H98N16O13
Net Charge0
Average Mass1203.499
Monoisotopic Mass1202.74993
SMILESCCCCCCCCC(=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(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O
InChIInChI=1S/C56H98N16O13/c1-6-7-8-9-10-14-17-44(75)63-36(18-24-57)51(80)72-46(34(5)74)56(85)68-39(21-27-60)48(77)67-41-23-29-62-55(84)45(33(4)73)71-52(81)40(22-28-61)65-47(76)37(19-25-58)66-53(82)42(30-32(2)3)69-54(83)43(31-35-15-12-11-13-16-35)70-49(78)38(20-26-59)64-50(41)79/h11-13,15-16,32-34,36-43,45-46,73-74H,6-10,14,17-31,57-61H2,1-5H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)
InChIKeyRGUCBEFVOXUBFX-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Paenibacillus polymyxa (ncbitaxon:1406) - DOI (10.1016/s0021-9673(01)00585-4)
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 B5 (CHEBI:211004) is a polypeptide (CHEBI:15841)
IUPAC Name 
N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]nonanamide
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