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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:23 UTC
Update Date2019-07-23 06:07:27 UTC
HMDB IDHMDB0030846
Secondary Accession Numbers
  • HMDB30846
Metabolite Identification
Common NameArchangelin
DescriptionArchangelin belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Archangelin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Archangelin has been detected, but not quantified in, a few different foods, such as fats and oils, green vegetables, and herbs and spices. This could make archangelin a potential biomarker for the consumption of these foods.
Structure
Data?1563862047
Synonyms
ValueSource
4-[(2,4,4-Trimethyl-1-cyclohexen-1-yl)methoxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9ciHMDB
IselinHMDB
Chemical FormulaC21H22O4
Average Molecular Weight338.397
Monoisotopic Molecular Weight338.151809192
IUPAC Name4-[(2,4,4-trimethylcyclohex-1-en-1-yl)methoxy]-7H-furo[3,2-g]chromen-7-one
Traditional Name4-[(2,4,4-trimethylcyclohex-1-en-1-yl)methoxy]furo[3,2-g]chromen-7-one
CAS Registry Number21174-75-4
SMILES
CC1=C(COC2=C3C=COC3=CC3=C2C=CC(=O)O3)CCC(C)(C)C1
InChI Identifier
InChI=1S/C21H22O4/c1-13-11-21(2,3)8-6-14(13)12-24-20-15-4-5-19(22)25-18(15)10-17-16(20)7-9-23-17/h4-5,7,9-10H,6,8,11-12H2,1-3H3
InChI KeyNETRCGJRLNZPCW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentPsoralens
Alternative Parents
Substituents
  • Psoralen
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Lactone
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point132 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP4.75ALOGPS
logP4.4ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48.67 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity96.68 m³·mol⁻¹ChemAxon
Polarizability37.32 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ec-9887000000-375fbbff4f7c9638c74dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1119000000-4c013964f4a45fbb63ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9568000000-851b1b99c20aaf35707fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00m0-9200000000-9acdb80b4fb0e7753e4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0039000000-41eeae4cc15ee9934458Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-0297000000-5f78a926a8f138977596Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0930000000-ecab9ec8a5a8ac3d56abSpectrum
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 IDFDB002805
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound177156
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .