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Showing Compound Coriandrone B (FDB016917)

Record Information
Version1.0
Creation date2010-04-08 22:12:43 UTC
Update date2019-11-26 03:13:56 UTC
Primary IDFDB016917
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCoriandrone B
DescriptionCoriandrone B belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Coriandrone B has been detected, but not quantified in, corianders (Coriandrum sativum) and herbs and spices. This could make coriandrone b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Coriandrone B.
CAS Number139906-04-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.84 g/LALOGPS
logP2.1ALOGPS
logP2.02ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)13.75ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity77.07 m³·mol⁻¹ChemAxon
Polarizability31.18 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H20O5
IUPAC name5-hydroxy-8-methoxy-4,4,12-trimethyl-3,13-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-14-one
InChI IdentifierInChI=1S/C16H20O5/c1-8-5-9-6-11(19-4)10-7-12(17)16(2,3)21-14(10)13(9)15(18)20-8/h6,8,12,17H,5,7H2,1-4H3
InChI KeyBWHXOOBBSCGLBC-UHFFFAOYSA-N
Isomeric SMILESCOC1=C2CC(O)C(C)(C)OC2=C2C(=O)OC(C)CC2=C1
Average Molecular Weight292.327
Monoisotopic Molecular Weight292.13107375
Classification
Description Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent2,2-dimethyl-1-benzopyrans
Alternative Parents
Substituents
  • 2,2-dimethyl-1-benzopyran
  • 2-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Carboxylic acid derivative
  • Ether
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCoriandrone B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03mj-0090000000-01e9a41085297a275390Spectrum
Predicted GC-MSCoriandrone B, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dj-5129000000-171c6cca8bccaa8d6802Spectrum
Predicted GC-MSCoriandrone B, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-71b80754a6703e073ff42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-0190000000-a7320f420eb5754056022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2950000000-242189a8150bf1bb96962016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-0090000000-1e8e0b1c09a8438eb5912016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-5190000000-a5386c69bfbed4c8ec572016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-5950000000-f6d0fe9a503ea50365bd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-e38ef28480bf939b6e042021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006y-0090000000-feadbf6030f7cff3a4c42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-1190000000-00992112c0093d6ff24d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-84ba3c6a32eaff94bae72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-58f72acd207b077336562021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0290000000-f676fe48623a35d4d0b52021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID139906
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37775
CRC / DFC (Dictionary of Food Compounds) IDKVB54-S:KVB54-S
EAFUS IDNot Available
Dr. Duke IDCORIANDRONE-B
BIGG IDNot Available
KNApSAcK IDNot Available
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
Processing...
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).