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Showing Compound Repandiol (FDB019232)

Record Information
Version1.0
Creation date2010-04-08 22:14:13 UTC
Update date2019-11-26 03:17:16 UTC
Primary IDFDB019232
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameRepandiol
DescriptionRepandiol belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Repandiol has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make repandiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Repandiol.
CAS Number147921-90-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.64 g/LALOGPS
logP-0.5ALOGPS
logP-0.46ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)14.26ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area65.52 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity48.51 m³·mol⁻¹ChemAxon
Polarizability20.3 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H10O4
IUPAC name(3-{4-[3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diyn-1-yl}oxiran-2-yl)methanol
InChI IdentifierInChI=1S/C10H10O4/c11-5-9-7(13-9)3-1-2-4-8-10(6-12)14-8/h7-12H,5-6H2
InChI KeyBQWDCZPSFPXRCB-UHFFFAOYSA-N
Isomeric SMILESOCC1OC1C#CC#CC1OC1CO
Average Molecular Weight194.184
Monoisotopic Molecular Weight194.057908808
Classification
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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-MSRepandiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000x-9700000000-63fdcde31e9569f96a72Spectrum
Predicted GC-MSRepandiol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ukl-9620000000-81df783b92a42fbb3981Spectrum
Predicted GC-MSRepandiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRepandiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-55b2fd4755077bc62f452015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0592-3900000000-9b6d11121ba8ce5081362015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfs-9600000000-14aee89cc01c2bbc527d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-3e00f1bdcb31508f2a502015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-3900000000-0dc8367eab644bbfa65b2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9600000000-bc21ccdca2bb346bbb362015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-8bd93f9296182d0795672021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-2900000000-1775e3abc7f81c2a30082021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-7900000000-10e115a0997e1d253d342021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-0900000000-586b6af9aec398be583f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0554-5900000000-ff75a8f685b5efb2ecd92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0hk9-9500000000-1ea6d1fd3ee34f7f53182021-09-22View Spectrum
NMRNot Available
ChemSpider ID112972
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID127295
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39606
CRC / DFC (Dictionary of Food Compounds) IDLVS86-V:LVS87-W
EAFUS IDNot Available
Dr. Duke IDNot Available
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