CHEBI:187476 - Bargustanine

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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 Bargustanine
ChEBI ID CHEBI:187476
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H34N2O7
Net Charge 0
Average Mass 522.598
Monoisotopic Mass 522.23660
InChI InChI=1S/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3
InChIKey AYINLWLMPMZNKE-UHFFFAOYSA-N
SMILES O(C1=C2C(N(CCC2=CC(OC)=C1O)C)C(O)C3=CC(O)=C(O)C=C3)C=4C=C5C(CCN(C5)C)=CC4OC
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing Bargustanine (CHEBI:187476) is a isoquinolines (CHEBI:24922)
IUPAC Name
4-[hydroxy-[7-hydroxy-6-methoxy-8-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzene-1,2-diol
Manual Xrefs Databases
35013216 ChemSpider
HMDB0030505 HMDB
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