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CHEBI:199704 - Kailuin A

ChEBI IDCHEBI:199704
ChEBI NameKailuin A
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SubmitterMetaboLights
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FormulaC35H63N5O9
Net Charge0
Average Mass697.915
Monoisotopic Mass697.46258
SMILESCCCCCCCC1CC(=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/C35H63N5O9/c1-9-11-12-13-14-15-24-18-28(43)36-25(16-20(3)4)31(44)38-27(19-41)33(46)40-30(23(8)42)34(47)37-26(17-21(5)6)32(45)39-29(22(7)10-2)35(48)49-24/h20-27,29-30,41-42H,9-19H2,1-8H3,(H,36,43)(H,37,47)(H,38,44)(H,39,45)(H,40,46)/t22-,23+,24?,25+,26+,27-,29-,30-/m0/s1
InChIKeyYYMQJCKOEJZMAW-ZKUGEHBFSA-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 A (CHEBI:199704) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
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8708122ChemSpider