CHEBI:204424 - Kailuin C

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Kailuin C
ChEBI ID CHEBI:204424
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H67N5O9
Net Charge 0
Average Mass 725.969
Monoisotopic Mass 725.49388
InChI InChI=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
InChIKey BLKIHRGPCCFWOQ-WYJARXQISA-N
SMILES O=C1OC(CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(N[C@H](C(N[C@@H](C(N[C@H]1[C@H](CC)C)=O)CC(C)C)=O)[C@H](O)C)=O)CC(C)C)CCCCCCC(C)C
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
8684512 ChemSpider
View more database links