Kailuin H (CHEBI:227352)

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CHEBI:227352 - Kailuin H

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ChEBI ID	CHEBI:227352
ChEBI Name	Kailuin H
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C39H71N5O9
Net Charge	0
Average Mass	754.023
Monoisotopic Mass	753.52518
SMILES	CC[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)C[C@@H](CCCCCCCCC(C)C)OC1=O
InChI	InChI=1S/C39H71N5O9/c1-10-26(8)33-39(52)53-28(18-16-14-12-11-13-15-17-23(2)3)21-32(47)40-29(19-24(4)5)35(48)42-31(22-45)37(50)44-34(27(9)46)38(51)41-30(20-25(6)7)36(49)43-33/h23-31,33-34,45-46H,10-22H2,1-9H3,(H,40,47)(H,41,51)(H,42,48)(H,43,49)(H,44,50)/t26-,27+,28+,29+,30+,31-,33-,34-/m0/s1
InChIKey	XHHJAKOHAZAXSJ-MXFSQUAJSA-N

Species of Metabolite	Component	Source	Comments
Photobacterium halotolerans (ncbitaxon:265726)	-	PubMed (25699470)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Kailuin H (CHEBI:227352) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(9-methyldecyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

Manual Xrefs	Databases
35516863	ChemSpider