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CHEBI:202808 - Cyanopeptolin 880

ChEBI IDCHEBI:202808
ChEBI NameCyanopeptolin 880
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H64N6O12
Net Charge0
Average Mass881.037
Monoisotopic Mass880.45822
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](CO)OC)[C@@H](C)OC1=O
InChIInChI=1S/C45H64N6O12/c1-8-25(3)36-45(61)63-27(5)37(49-41(57)34(24-52)62-7)42(58)46-31(20-17-28-15-18-30(53)19-16-28)39(55)47-32-21-22-35(54)51(43(32)59)38(26(4)9-2)44(60)50(6)33(40(56)48-36)23-29-13-11-10-12-14-29/h10-16,18-19,25-27,31-38,52-54H,8-9,17,20-24H2,1-7H3,(H,46,58)(H,47,55)(H,48,56)(H,49,57)/t25-,26-,27+,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1
InChIKeyAQKSWWARSJIVMX-LUSPZTBSSA-N
Species of MetaboliteComponentSourceComments
Planktothrix (ncbitaxon:54304) - PubMed (19115837)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cyanopeptolin 880 (CHEBI:202808) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxy-2-methoxypropanamide
Manual XrefsDatabases
78439647ChemSpider