Hemiariensin (CHEM023496)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:05:55 UTC
Update Date2016-11-09 01:17:43 UTC
Accession NumberCHEM023496
Identification
Common NameHemiariensin
ClassSmall Molecule
DescriptionHemiariensin is found in herbs and spices. Hemiariensin is a constituent of Piper cubeba (cubeb pepper)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,3-Bis[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxybutyl acetic acidHMDB
Chemical FormulaC22H24O7
Average Molecular Mass400.422 g/mol
Monoisotopic Mass400.152 g/mol
CAS Registry Number112448-60-9
IUPAC Name2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl acetate
Traditional Name2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl acetate
SMILESCC(=O)OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1
InChI IdentifierInChI=1S/C22H24O7/c1-14(24)25-11-18(7-16-3-5-20-22(9-16)29-13-27-20)17(10-23)6-15-2-4-19-21(8-15)28-12-26-19/h2-5,8-9,17-18,23H,6-7,10-13H2,1H3
InChI KeyZSECDNBADLTTJC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassDibenzylbutane lignans
Sub ClassNot Available
Direct ParentDibenzylbutane lignans
Alternative Parents
Substituents
  • Dibenzylbutane lignan skeleton
  • Benzodioxole
  • Benzenoid
  • Carboxylic acid ester
  • Acetal
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.01 g/LALOGPS
logP2.72ALOGPS
logP2.94ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)15.45ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.45 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity103.08 m³·mol⁻¹ChemAxon
Polarizability41.98 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-3916000000-f8aaf69806e04f5fb2b8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0f79-9635300000-42fcbf439ba39f903da8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ul3-0019300000-7f378012b02db025e83bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ml-2879000000-f3a4084d42370a207701Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07vm-0197000000-1b96ee2252e25856a6e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2009000000-69bdd2ed73f7c8e4b1edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-7109000000-c96f008712e872c937feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9202000000-b2ec3bd860431eb061caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4s-0009000000-f06b34857ffc8b04c58eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9002000000-496f390171c40c3d5db6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4m-9311000000-fcfe91d75eaea9528dc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0h2f-0019100000-b06ea6aa3dbc592725b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-0009000000-7d706f62874acfc8a937Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03kc-1339000000-823bdd7cebb36944e3a7Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0029869
FooDB IDFDB001098
Phenol Explorer IDNot Available
KNApSAcK IDC00056481
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013095
ChEBI ID172639
PubChem Compound ID13939341
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.