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CHEBI:226672 - Polymyxin Nva-E2

ChEBI IDCHEBI:226672
ChEBI NamePolymyxin Nva-E2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H94N16O13
Net Charge0
Average Mass1127.401
Monoisotopic Mass1126.71863
SMILESCCC1NC(=O)C(CC(C)C)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)CCCCC(C)C)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O
InChIInChI=1S/C50H94N16O13/c1-8-30-41(70)59-32(14-20-52)42(71)61-35(17-23-55)47(76)65-39(28(6)67)49(78)56-24-18-36(45(74)60-33(15-21-53)44(73)64-37(25-27(4)5)48(77)58-30)62-43(72)34(16-22-54)63-50(79)40(29(7)68)66-46(75)31(13-19-51)57-38(69)12-10-9-11-26(2)3/h26-37,39-40,67-68H,8-25,51-55H2,1-7H3,(H,56,78)(H,57,69)(H,58,77)(H,59,70)(H,60,74)(H,61,71)(H,62,72)(H,63,79)(H,64,73)(H,65,76)(H,66,75)
InChIKeyOWNMJDPCSKAPFF-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 Nva-E2 (CHEBI:226672) is a polypeptide (CHEBI:15841)
IUPAC Name 
N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-12-ethyl-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]-6-methylheptanamide
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78444356ChemSpider