EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:136473 - onetine

ChEBI IDCHEBI:136473
ChEBI Nameonetine
Stars
DefinitionA pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea.
Last Modified9 February 2018
SubmitterKeeva
DownloadsMolfile
FormulaC19H29NO8
Net Charge0
Average Mass399.440
Monoisotopic Mass399.18932
SMILESC[C@@H]1C[C@](O)([C@@H](C)O)C(=O)O[C@@H]2CCN(C)C/C=C(/COC(=O)[C@]1(C)O)C2=O
InChIInChI=1S/C19H29NO8/c1-11-9-19(26,12(2)21)17(24)28-14-6-8-20(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,21,25-26H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19+/m1/s1
InChIKeyOCDRLZFZBHZTKQ-NMUBGGKPSA-N
Species of MetaboliteComponentSourceComments
Jacobaea (ncbitaxon:405757)
leaf (BTO:0000713) DOI (10.1007/s11306-017-1184-0)
leaf (BTO:0000713) MetaboLights (MTBLS429)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
Jacobaea metabolite  Any plant metabolite that is produced by the genus Jacobaea.
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)
onetine (CHEBI:136473) has role Jacobaea metabolite (CHEBI:139566)
onetine (CHEBI:136473) is a enone (CHEBI:51689)
onetine (CHEBI:136473) is a macrocyclic lactone (CHEBI:63944)
onetine (CHEBI:136473) is a organic heterobicyclic compound (CHEBI:27171)
onetine (CHEBI:136473) is a pyrrolizine alkaloid (CHEBI:38521)
onetine (CHEBI:136473) is a tertiary amino compound (CHEBI:50996)
onetine (CHEBI:136473) is a triol (CHEBI:27136)
Incoming Relation(s)
floridanine (CHEBI:136491) has functional parent onetine (CHEBI:136473)
IUPAC Name 
(1R,4S,6R,7R,11Z)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
Registry NumbersSources
Reaxys:5412578Reaxys
Citations