CHEBI:198685 - Planktopeptin BL843

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Planktopeptin BL843
ChEBI ID CHEBI:198685
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H61N7O12
Net Charge 0
Average Mass 843.976
Monoisotopic Mass 843.43782
InChI InChI=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
InChIKey NEBZXFVQFIUEIH-ZXVTVJSFSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)C2NC(=O)CC2)C(=O)N[C@H](C(=O)N[C@H]3CC[C@H](N([C@@H](C(N([C@H](C(N[C@H]1[C@H](CC)C)=O)CC4=CC=C(OC)C=C4)C)=O)[C@@H](O)C)C3=O)O)CC(C)C)C
Metabolite of Species Details
Cyanobacterium (NCBI:txid102234) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
78436390 ChemSpider
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