CHEBI:207953 - 18-O-demethylpederin

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 18-O-demethylpederin
ChEBI ID CHEBI:207953
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H43NO9
Net Charge 0
Average Mass 489.606
Monoisotopic Mass 489.29378
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
SMILES O=C(N[C@@H](OC)[C@H]1O[C@@H](C(C)(C)[C@@H](C1)O)C[C@H](OC)CO)[C@@H](O)[C@@]2(O[C@@H]([C@H](C)C(C2)=C)C)OC
Metabolite of Species Details
Labrenziaspecies PHM005 (NCBI:txid2590016) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
64186215 ChemSpider
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