CHEBI:6080 - jacobine

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ChEBI Name jacobine
ChEBI ID CHEBI:6080
Stars This entity has been manually annotated by a third party.
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Formula C18H25NO6
Net Charge 0
Average Mass 351.395
Monoisotopic Mass 351.16819
InChI InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1
InChIKey IAPHXJRHXBQDQJ-WKMWQDDRSA-N
SMILES C[C@@H]1O[C@@]11C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
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 )
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ChEBI Ontology
Outgoing jacobine (CHEBI:6080) is a pyrrolizine alkaloid (CHEBI:38521)
Incoming 18-hydroxyjacobine (CHEBI:140653) has functional parent jacobine (CHEBI:6080)
jacobine N-oxide (CHEBI:136451) has functional parent jacobine (CHEBI:6080)
Synonym Source
Jacobine KEGG COMPOUND
Manual Xrefs Databases
C00002096 KNApSAcK
C10339 KEGG COMPOUND
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Registry Number Type Source
6870-67-3 CAS Registry Number KEGG COMPOUND
Last Modified
01 May 2018