Janadolide (CHEBI:227865)

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CHEBI:227865 - Janadolide

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ChEBI ID	CHEBI:227865
ChEBI Name	Janadolide
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C37H63N5O7
Net Charge	0
Average Mass	689.939
Monoisotopic Mass	689.47275
SMILES	C/C1=C\[C@@H](C(C)(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)CCC1
InChI	InChI=1S/C37H63N5O7/c1-22(2)19-28-36(48)49-29(37(8,9)10)20-24(5)15-13-16-25(6)34(46)42-18-14-17-27(42)32(44)39-31(23(3)4)33(45)38-21-30(43)40(11)26(7)35(47)41(28)12/h20,22-23,25-29,31H,13-19,21H2,1-12H3,(H,38,45)(H,39,44)/b24-20+/t25-,26+,27+,28+,29+,31+/m1/s1
InChIKey	XXTPBUDGINBRRD-IQFPJXEBSA-N

Species of Metabolite	Component	Source	Comments
Okeania (ncbitaxon:1458928)	-	PubMed (27359053)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Janadolide (CHEBI:227865) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(3R,7E,9S,12S,15S,21S,24S)-9-tert-butyl-3,7,13,15,16-pentamethyl-12-(2-methylpropyl)-21-propan-2-yl-10-oxa-1,13,16,19,22-pentazabicyclo[22.3.0]heptacos-7-ene-2,11,14,17,20,23-hexone

Manual Xrefs	Databases
78438900	ChemSpider