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CHEBI:181371 - Paspaline

Default Structure
ChEBI IDCHEBI:181371
ChEBI NamePaspaline
Stars
Last Modified8 July 2022
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H39NO2
Net Charge0
Average Mass421.625
Monoisotopic Mass421.29808
SMILES[H][C@@]12CC[C@]3([H])[C@](C)(CC[C@]4([H])O[C@]([H])(C(C)(C)O)CC[C@@]34C)[C@@]1(C)c1nc3ccccc3c1C2
InChIInChI=1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28+/m0/s1
InChIKeyWLAIEIMDXUAGPY-HSECPPETSA-N
ChEBI Ontology
Outgoing Relation(s)
Paspaline (CHEBI:181371) is a organic heterotricyclic compound (CHEBI:26979)
Paspaline (CHEBI:181371) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
2-[(1S,2S,5S,7S,10S,11R,14S)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl]propan-2-ol
UniProt Name  Source
paspalineUniProt
Manual XrefsDatabases
102950ChemSpider
C20530KEGG COMPOUND
Registry NumbersSources
CAS:11024-56-9ChemIDplus