EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:215452 - Paspaclavine

ChEBI IDCHEBI:215452
ChEBI NamePaspaclavine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H22N2O
Net Charge0
Average Mass282.387
Monoisotopic Mass282.17321
SMILESC=C(C)[C@@H]1O[C@H](C)N(C)[C@@H]2Cc3cnc4cccc(c34)[C@H]21
InChIInChI=1S/C18H22N2O/c1-10(2)18-17-13-6-5-7-14-16(13)12(9-19-14)8-15(17)20(4)11(3)21-18/h5-7,9,11,15,17-19H,1,8H2,2-4H3/t11-,15-,17-,18+/m1/s1
InChIKeyKBOWIUHISHXEEI-PTFKWJCZSA-N
Species of MetaboliteComponentSourceComments
Claviceps paspali (ncbitaxon:40601) - PubMed (4219404)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Paspaclavine (CHEBI:215452) is a alkaloid (CHEBI:22315)
IUPAC Name 
(2R,3R,5R,7R)-5,6-dimethyl-3-prop-1-en-2-yl-4-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
Manual XrefsDatabases
157602ChemSpider