Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:06:49 UTC
Update Date2022-03-07 02:56:38 UTC
HMDB IDHMDB0040552
Secondary Accession Numbers
  • HMDB40552
Metabolite Identification
Common NameAdlumidiceine
DescriptionAdlumidiceine belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on Adlumidiceine.
Structure
Thumb
Synonyms
ValueSource
5-[[6-[2-(dimethylamino)Ethyl]-1,3-benzodioxol-5-yl]acetyl]-1,3-benzodioxole-4-carboxylic acid, 9ciHMDB
5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylateGenerator
Chemical FormulaC21H21NO7
Average Molecular Weight399.3939
Monoisotopic Molecular Weight399.131802031
IUPAC Name5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid
Traditional Name5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid
CAS Registry Number51059-65-5
SMILES
CN(C)CCC1=CC2=C(OCO2)C=C1CC(=O)C1=C(C(O)=O)C2=C(OCO2)C=C1
InChI Identifier
InChI=1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25)
InChI KeyZWRGIDKDYJXLHP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Benzodioxole
  • Phenethylamine
  • Aryl ketone
  • Aryl alkyl ketone
  • Aralkylamine
  • Benzenoid
  • Amino acid or derivatives
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Amino acid
  • Acetal
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point244 - 246 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility32.98 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020327
KNApSAcK IDC00027269
Chemspider ID30777492
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12866383
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1884321
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.. .