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CHEBI:211774 - Kailuin B

ChEBI IDCHEBI:211774
ChEBI NameKailuin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC37H67N5O9
Net Charge0
Average Mass725.969
Monoisotopic Mass725.49388
SMILESCCCCCCCCCC1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1
InChIInChI=1S/C37H67N5O9/c1-9-11-12-13-14-15-16-17-26-20-30(45)38-27(18-22(3)4)33(46)40-29(21-43)35(48)42-32(25(8)44)36(49)39-28(19-23(5)6)34(47)41-31(24(7)10-2)37(50)51-26/h22-29,31-32,43-44H,9-21H2,1-8H3,(H,38,45)(H,39,49)(H,40,46)(H,41,47)(H,42,48)/t24-,25+,26?,27+,28+,29-,31-,32-/m0/s1
InChIKeyBUEPCZIHQZLYEQ-WYJARXQISA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Kailuin B (CHEBI:211774) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-nonyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
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8875429ChemSpider