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CHEBI:187476 - Bargustanine

ChEBI IDCHEBI:187476
ChEBI NameBargustanine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H34N2O7
Net Charge0
Average Mass522.598
Monoisotopic Mass522.23660
SMILESCOc1cc2c(cc1Oc1c(O)c(OC)cc3c1C(C(O)c1ccc(O)c(O)c1)N(C)CC3)CN(C)CC2
InChIInChI=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
InChIKeyAYINLWLMPMZNKE-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
35013216ChemSpider
HMDB0030505HMDB