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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:45:51 UTC
Update Date2019-01-11 19:49:08 UTC
HMDB IDHMDB0034836
Secondary Accession Numbers
  • HMDB34836
Metabolite Identification
Common NameLansiumarin B
DescriptionLansiumarin B is found in fruits. Lansiumarin B is a constituent of Clausena lansium (wampee)
Structure
Data?1547236148
SynonymsNot Available
Chemical FormulaC21H22O6
Average Molecular Weight370.3958
Monoisotopic Molecular Weight370.141638436
IUPAC Name9-{[(2E,5E)-7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
Traditional Name9-{[(2E,5E)-7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl]oxy}furo[3,2-g]chromen-7-one
CAS Registry Number205115-74-8
SMILES
C\C(C\C=C\C(C)(C)OO)=C/COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
InChI Identifier
InChI=1S/C21H22O6/c1-14(5-4-10-21(2,3)27-23)8-11-25-20-18-16(9-12-24-18)13-15-6-7-17(22)26-19(15)20/h4,6-10,12-13,23H,5,11H2,1-3H3/b10-4+,14-8+
InChI KeyNNZMYFZCHMIZMN-OVXNXNIRSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Pyran
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Hydroperoxide
  • Lactone
  • Peroxol
  • Ether
  • Alkyl hydroperoxide
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP4.52ALOGPS
logP3.98ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)11.7ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area78.13 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity103.07 m³·mol⁻¹ChemAxon
Polarizability39.32 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kdi-5359000000-2c4679a256681760fea1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0229000000-7879d263787fda277c28JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-2986000000-8f30ea39a563b3255c67JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9840000000-70ba5444b1c9b4014bd0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0029000000-3adb46004eaed1be57bbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0396000000-b03689836b4ea15f2093JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0930000000-1be15e7331c549f4089dJSpectraViewer | MoNA
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
FoodDB IDFDB013402
KNApSAcK IDNot Available
Chemspider ID8674787
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10499386
PDB IDNot Available
ChEBI 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.. .