CHEBI:6980 - monocrotaline

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ChEBI Name monocrotaline
ChEBI ID CHEBI:6980
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C16H23NO6
Net Charge 0
Average Mass 325.35696
Monoisotopic Mass 325.15254
InChI InChI=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
InChIKey QVCMHGGNRFRMAD-XFGHUUIASA-N
SMILES [H][C@]12CCN3CC=C(COC(=O)[C@](C)(O)[C@](C)(O)[C@@H](C)C(=O)O1)[C@]23[H]
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
(13-alpha,14-alpha)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione ChemIDplus
Monocrotaline KEGG COMPOUND
Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate ChemIDplus
Testosterone oenanthate ChemIDplus
Manual Xrefs Databases
C00002101 KNApSAcK
C10350 KEGG COMPOUND
LSM-6637 LINCS
View more database links
Registry Number Type Source
315-22-0 CAS Registry Number ChemIDplus
Last Modified
25 February 2016