CHEBI:189396 - TCMDC-138263

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name TCMDC-138263
ChEBI ID CHEBI:189396
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H37N3O3
Net Charge 0
Average Mass 475.633
Monoisotopic Mass 475.28349
InChI InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3
InChIKey JRVWIILYWSBUMC-UHFFFAOYSA-N
SMILES O(C=1C=C2C3N(CC(C(C3)CC4NCCC5=C4NC6=C5C=C(O)C=C6)CC)CCC2=CC1OC)C
Metabolite of Species Details
Arabidopsis thaliana (NCBI:txid3702) Found in leaf (BTO:0000713). See: MetaboLights Study
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 TCMDC-138263 (CHEBI:189396) is a harmala alkaloid (CHEBI:61379)
IUPAC Name
1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
Manual Xref Database
525582 ChemSpider
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