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CHEBI:204424 - Kailuin C

ChEBI IDCHEBI:204424
ChEBI NameKailuin C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC37H67N5O9
Net Charge0
Average Mass725.969
Monoisotopic Mass725.49388
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)CC(CCCCCCC(C)C)OC1=O
InChIInChI=1S/C37H67N5O9/c1-10-24(8)31-37(50)51-26(16-14-12-11-13-15-21(2)3)19-30(45)38-27(17-22(4)5)33(46)40-29(20-43)35(48)42-32(25(9)44)36(49)39-28(18-23(6)7)34(47)41-31/h21-29,31-32,43-44H,10-20H2,1-9H3,(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
InChIKeyBLKIHRGPCCFWOQ-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 C (CHEBI:204424) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Manual XrefsDatabases
8684512ChemSpider