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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:06 UTC
Update Date2022-03-07 02:52:30 UTC
HMDB IDHMDB0030322
Secondary Accession Numbers
  • HMDB30322
Metabolite Identification
Common NamePapaveraldine
DescriptionPapaveraldine, also known as xanthaline, belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review very few articles have been published on Papaveraldine.
Structure
Data?1563861969
Synonyms
ValueSource
(6,7-Dimethoxy-1-isoquinolyl) (3,4-dimethoxyphenyl) ketoneHMDB
6, 7-Dimethoxy-1-veratroylisoquinolineHMDB
6,7-Dimethoxy-1-(3,4-dimethoxybenzoyl)isoquinolineHMDB
6,7-Dimethoxy-1-veratroylisoquinolineHMDB
Ketone, 6,7-dimethoxy-1-isoquinolyl 3,4-dimethoxyphenylHMDB
PapaveraldinHMDB
XanthalineHMDB
Xanthaline?HMDB
PapaveraldineMeSH
Chemical FormulaC20H19NO5
Average Molecular Weight353.3686
Monoisotopic Molecular Weight353.126322723
IUPAC Name1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline
Traditional Name1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline
CAS Registry Number522-57-6
SMILES
COC1=C(OC)C=C(C=C1)C(=O)C1=NC=CC2=CC(OC)=C(OC)C=C12
InChI Identifier
InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3
InChI KeyQJTBIAMBPGGIGI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassBenzylisoquinolines
Direct ParentBenzylisoquinolines
Alternative Parents
Substituents
  • Benzylisoquinoline
  • Aryl-phenylketone
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Pyridine carboxylic acid or derivatives
  • Phenoxy compound
  • Anisole
  • Benzoyl
  • Phenol ether
  • Methoxybenzene
  • Aryl ketone
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Ketone
  • Ether
  • Azacycle
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point210 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002164
KNApSAcK IDC00037598
Chemspider ID87524
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound96932
PDB IDNot Available
ChEBI ID444431
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .