EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168501 - Isorheagenine

ChEBI IDCHEBI:168501
ChEBI NameIsorheagenine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H19NO6
Net Charge0
Average Mass369.373
Monoisotopic Mass369.12124
SMILESCN1CCc2cc3c(cc2C2OC(O)c4c(ccc5c4OCO5)C21)OCO3
InChIInChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)18-17(21)11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3
InChIKeyXUYAYNRYVXHNOQ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
Isorheagenine (CHEBI:168501) is a alkaloid (CHEBI:22315)
IUPAC Name 
13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaen-24-ol
Manual XrefsDatabases
530117ChemSpider
HMDB0029360HMDB