18-O-demethylpederin (CHEBI:207953)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:207953 - 18-O-demethylpederin

Take structure to advanced search

ChEBI ID	CHEBI:207953
ChEBI Name	18-O-demethylpederin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C24H43NO9
Net Charge	0
Average Mass	489.606
Monoisotopic Mass	489.29378
SMILES	C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](CO)OC)O2)O[C@H](C)[C@@H]1C
InChI	InChI=1S/C24H43NO9/c1-13-11-24(32-8,34-15(3)14(13)2)20(28)21(29)25-22(31-7)17-10-18(27)23(4,5)19(33-17)9-16(12-26)30-6/h14-20,22,26-28H,1,9-12H2,2-8H3,(H,25,29)/t14-,15-,16+,17+,18-,19-,20-,22+,24-/m1/s1
InChIKey	RYMNJJUXEZDWPS-FQZCGRDXSA-N

Species of Metabolite	Component	Source	Comments
Labrenziaspecies PHM005 (ncbitaxon:2590016)	-	PubMed (28696720)

ChEBI Ontology

Outgoing Relation(s)
	18-O-demethylpederin (CHEBI:207953) is a ketal (CHEBI:59777)

IUPAC Name
(2S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-3-hydroxy-2-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

Manual Xrefs	Databases
64186215	ChemSpider