CHEBI:225126 - 6'-epi-paecilosetin B

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 6'-epi-paecilosetin B
ChEBI ID CHEBI:225126
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H33NO5
Net Charge 0
Average Mass 403.519
Monoisotopic Mass 403.23587
InChI InChI=1S/C23H33NO5/c1-5-6-16-9-8-15-11-14(12-25)7-10-17(15)22(16,3)19(27)18-20(28)23(4,13(2)26)24-21(18)29/h5-6,8-9,13-17,25-27H,7,10-12H2,1-4H3,(H,24,29)/t13-,14-,15-,16-,17-,22-,23+/m1/s1
InChIKey NPINLXJFOYKRFO-PSJWJEJKSA-N
SMILES O=C1N[C@]([C@H](O)C)(C)C(C1=C(O)[C@@]2([C@@H](C=C[C@H]3[C@H]2CC[C@H](C3)CO)C=CC)C)=O
Metabolite of Species Details
Isaria (NCBI:txid72232) See: PubMed
ChEBI Ontology
Outgoing 6'-epi-paecilosetin B (CHEBI:225126) is a pyrrolidinone (CHEBI:38275)
IUPAC Name
(5S)-3-[[(1S,2R,4aS,6R,8aR)-6-(hydroxymethyl)-1-methyl-2-prop-1-enyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-[(1R)-1-hydroxyethyl]-5-methylpyrrolidine-2,4-dione