CHEBI:224926 - Kailuin D

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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 D
ChEBI ID CHEBI:224926
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H69N5O9
Net Charge 0
Average Mass 752.007
Monoisotopic Mass 751.50953
InChI InChI=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
InChIKey KVAWVAHUEFGSQQ-BBBKMHIXSA-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)CCC/C=C/CCCCCC
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 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
Manual Xref Database
8922980 ChemSpider
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