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Showing Compound Acoradin (FDB018398)

Record Information
Version1.0
Creation date2010-04-08 22:13:41 UTC
Update date2019-11-26 03:16:06 UTC
Primary IDFDB018398
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcoradin
DescriptionHeterotropan belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms. Heterotropan has been detected, but not quantified in, herbs and spices and root vegetables. This could make heterotropan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Heterotropan.
CAS Number70280-35-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0017 g/LALOGPS
logP4.34ALOGPS
logP4.25ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.38 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity115.57 m³·mol⁻¹ChemAxon
Polarizability46.33 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC24H32O6
IUPAC name1-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene
InChI IdentifierInChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3
InChI KeyWCERJEZPIONOJU-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(OC)=C(C=C1OC)C1C(C)C(C)C1C1=CC(OC)=C(OC)C=C1OC
Average Molecular Weight416.5073
Monoisotopic Molecular Weight416.219888756
Classification
Description Belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassCyclobutane lignans
Sub ClassNot Available
Direct ParentCyclobutane lignans
Alternative Parents
Substituents
  • Cyclobutane lignan skeleton
  • Dibenzylbutane lignan skeleton
  • Stilbene
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAcoradin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ka9-1497300000-70602d95cc2c40197da8Spectrum
Predicted GC-MSAcoradin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0001900000-5160c9ccacc5bd360abe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1148900000-875424cba253110875ca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01w0-4159000000-8070a29db5ff4fefe5ef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0001900000-61c21a2a533f2051dbfc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-0109300000-0ae29a670447c9b35cd52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cdl-0119000000-44d9a4952ba249ad930d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000900000-3a0512ab63f1ceb028632021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0921800000-c5c004ccd5ce2f8bd3322021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgi-0739200000-b9b7b0221b7c85dbcc812021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-9a890c6be382e03ff0e62021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0019700000-125760d14b35628b53442021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01b9-1029100000-8c6b06c4411a392af3922021-09-25View Spectrum
NMRNot Available
ChemSpider ID112271
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID126324
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30749
CRC / DFC (Dictionary of Food Compounds) IDCNB17-V:LKK50-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00000633
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference