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CHEBI:198685 - Planktopeptin BL843

ChEBI IDCHEBI:198685
ChEBI NamePlanktopeptin BL843
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H61N7O12
Net Charge0
Average Mass843.976
Monoisotopic Mass843.43782
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]([C@H](C)O)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C2CCC(=O)N2)[C@@H](C)OC1=O
InChIInChI=1S/C41H61N7O12/c1-9-21(4)32-41(58)60-23(6)33(46-35(52)26-14-16-30(50)42-26)38(55)44-28(18-20(2)3)36(53)43-27-15-17-31(51)48(39(27)56)34(22(5)49)40(57)47(7)29(37(54)45-32)19-24-10-12-25(59-8)13-11-24/h10-13,20-23,26-29,31-34,49,51H,9,14-19H2,1-8H3,(H,42,50)(H,43,53)(H,44,55)(H,45,54)(H,46,52)/t21-,22-,23+,26?,27-,28-,29-,31+,32-,33-,34+/m0/s1
InChIKeyNEBZXFVQFIUEIH-ZXVTVJSFSA-N
Species of MetaboliteComponentSourceComments
Cyanobacterium (ncbitaxon:102234) - DOI (10.1016/j.tet.2003.09.006)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Planktopeptin BL843 (CHEBI:198685) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(2R,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-5-oxopyrrolidine-2-carboxamide
Manual XrefsDatabases
78436390ChemSpider