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CHEBI:224926 - Kailuin D

ChEBI IDCHEBI:224926
ChEBI NameKailuin D
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SubmitterMetaboLights
DownloadsMolfile
FormulaC39H69N5O9
Net Charge0
Average Mass752.007
Monoisotopic Mass751.50953
SMILESCCCCCC/C=C/CCCC1CC(=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/C39H69N5O9/c1-9-11-12-13-14-15-16-17-18-19-28-22-32(47)40-29(20-24(3)4)35(48)42-31(23-45)37(50)44-34(27(8)46)38(51)41-30(21-25(5)6)36(49)43-33(26(7)10-2)39(52)53-28/h15-16,24-31,33-34,45-46H,9-14,17-23H2,1-8H3,(H,40,47)(H,41,51)(H,42,48)(H,43,49)(H,44,50)/b16-15+/t26-,27+,28?,29+,30+,31-,33-,34-/m0/s1
InChIKeyKVAWVAHUEFGSQQ-BBBKMHIXSA-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 D (CHEBI:224926) 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-[(E)-undec-4-enyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
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