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CHEBI:203740 - Planktopeptin BL1061

ChEBI IDCHEBI:203740
ChEBI NamePlanktopeptin BL1061
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H79N9O16
Net Charge0
Average Mass1062.229
Monoisotopic Mass1061.56448
SMILESCC[C@H](C)C1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)C([C@H](C)O)N2C(=O)C(CC[C@H]2O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)CO)C(C)OC1=O
InChIInChI=1S/C50H79N9O16/c1-11-26(6)39-50(73)75-28(8)40(57-42(65)31(16-18-37(51)63)52-43(66)33(20-24(2)3)54-46(69)36(62)23-60)47(70)55-34(21-25(4)5)44(67)53-32-17-19-38(64)59(48(32)71)41(27(7)61)49(72)58(9)35(45(68)56-39)22-29-12-14-30(74-10)15-13-29/h12-15,24-28,31-36,38-41,60-62,64H,11,16-23H2,1-10H3,(H2,51,63)(H,52,66)(H,53,67)(H,54,69)(H,55,70)(H,56,68)(H,57,65)/t26-,27-,28?,31-,32?,33-,34-,35-,36+,38+,39?,40-,41?/m0/s1
InChIKeyWXRCCWVSRYSFSV-LOQMBNIOSA-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 BL1061 (CHEBI:203740) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(5S,12S,15S,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]-2-[[(2S)-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-4-methylpentanoyl]amino]pentanediamide
Manual XrefsDatabases
78445124ChemSpider