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CHEBI:6980 - monocrotaline

ChEBI IDCHEBI:6980
ChEBI Namemonocrotaline
Stars
Last Modified25 February 2016
DownloadsMolfile
FormulaC16H23NO6
Net Charge0
Average Mass325.361
Monoisotopic Mass325.15254
SMILES[H][C@]12CCN3CC=C(COC(=O)[C@](C)(O)[C@](C)(O)[C@@H](C)C(=O)O1)[C@@]32[H]
InChIInChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
InChIKeyQVCMHGGNRFRMAD-XFGHUUIASA-N
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)
monocrotaline (CHEBI:6980) is a pyrrolizidine alkaloid (CHEBI:64948)
IUPAC Name 
(3R,4R,5R,13aR,13bR)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione
Synonyms  Source
MonocrotalineKEGG COMPOUND
(13-alpha,14-alpha)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dioneChemIDplus
Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarateChemIDplus
Testosterone oenanthateChemIDplus
Manual XrefsDatabases
C10350KEGG COMPOUND
C00002101KNApSAcK
LSM-6637LINCS
Registry NumbersSources
CAS:315-22-0KEGG COMPOUND
CAS:315-22-0ChemIDplus