precursor

Showing entry for Mesifurane

Identification

PhytoHub ID
PHUB002360
Name
Mesifurane
Systematic Name
4-methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one
Synonyms
  • 2,5-Dimethyl 4-methoxy furan-3-one
  • 2,5-Dimethyl-4-methoxy-2,3-dihydro-3-furanone
  • 2,5-Dimethyl-4-methoxy-3(2H)-furanone
  • 3(2H)-Furanone, 2,5-dimethyl-4-methoxy
  • 4-Methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one
  • 4-Methoxy-2,5-dimethyl-3(2H)-furanone
  • 4-Methoxy-2,5-dimethylfuran-3(2H)-one
  • O-Methylfuraneol
CAS Number
4077-47-8
Average Mass
142.154
Monoisotopic Mass
142.062994182
Chemical Formula
C7H10O3
IUPAC Name
4-methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one
InChI Key
SIMKGHMLPVDSJE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3
SMILES
COC1=C(C)OC(C)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.52e+02 g/l
LogS (ALOGPS)
0.03
LogP (ALOGPS)
0.43
Hydrogen Acceptors
3
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
35.53
Refractivity
38.04390000000001
Polarizability
14.382969975909853
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.656171891553546
pKa (strongest acidic)
9.08956016534835
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
StrawberryFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Mesifurane Mesifurane sulfatehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC7H10O6S Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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