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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:37 UTC
Update Date2019-07-23 06:05:34 UTC
HMDB IDHMDB0030081
Secondary Accession Numbers
  • HMDB30081
Metabolite Identification
Common NameCarissanol
DescriptionCarissanol is found in fruits. Carissanol is a constituent of Carissa edulis (agam)
Structure
Data?1563861934
Synonyms
ValueSource
3,4-Bis(4-hydroxy-3-methoxybenzyl)tetrahydro-2,3-furandiolHMDB
4,4',8,9-Tetrahydroxy-3,3'-dimethoxy-9,9'-epoxylignanHMDB
tetrahydro-3,4-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-2,3-furandiol, 9ciHMDB
Chemical FormulaC20H24O7
Average Molecular Weight376.4004
Monoisotopic Molecular Weight376.152203122
IUPAC Name3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolane-2,3-diol
Traditional Name3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolane-2,3-diol
CAS Registry Number87402-76-4
SMILES
COC1=C(O)C=CC(CC2COC(O)C2(O)CC2=CC(OC)=C(O)C=C2)=C1
InChI Identifier
InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3
InChI KeyLHQJDCXEZZAFKD-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassFuranoid lignans
Sub ClassTetrahydrofuran lignans
Direct ParentDibenzylbutyrolactols
Alternative Parents
Substituents
  • Dibenzylbutyrolactol
  • Methoxyphenol
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Saccharide
  • Monocyclic benzene moiety
  • Tetrahydrofuran
  • Tertiary alcohol
  • Oxolane
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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 Solubility0.11 g/LALOGPS
logP1.35ALOGPS
logP2.09ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.87ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area108.61 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity98.16 m³·mol⁻¹ChemAxon
Polarizability38.17 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, Positivesplash10-00n1-0916000000-58c299bf03f3d9d9fd55JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0fdk-3021139000-4803de68080a36ae1110JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0319000000-a85e8a697d02437ebedbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-0947000000-93e284dc88fb34f9d7b0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1901000000-8ea1a9ad807b26614543JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-0069000000-77878deb0720c1b82eb4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-0349000000-cd349eb365410d157ea5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05i9-1944000000-36e040e71f990dbe003dJSpectraViewer | MoNA
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
FoodDB IDFDB001392
KNApSAcK IDNot Available
Chemspider ID302138
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound340931
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.. .