precursor

Showing entry for Kahweofuran

Identification

PhytoHub ID
PHUB002522
Name
Kahweofuran
Systematic Name
Not Available
Synonyms
  • 2,3-Dihydro-6-methylthieno[2,3-c]furan
  • 4-Methyl-3-oxa-6-thiabicyclo[3.3.0]octa-1,4-diene
CAS Number
26693-24-3
Average Mass
140.2
Monoisotopic Mass
140.029586052
Chemical Formula
C7H8OS
IUPAC Name
Not Available
InChI Key
WQOKVCDOEDFSAJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H8OS/c1-5-7-6(4-8-5)2-3-9-7/h4H,2-3H2,1H3
SMILES
CC1=C2SCCC2=CO1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.91e-01 g/l
LogS (ALOGPS)
-2.68
LogP (ALOGPS)
2.30
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
13.14
Refractivity
39.8388
Polarizability
14.834572979456029
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
-2.705758759069871
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Not Available
Class
Not Available
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Thioethers
Super-class
Organosulfur compounds
Sub-class
Aryl thioethers
Direct Parent Name
Aryl thioethers
Alternative Parent Names
["Alkylarylthioethers", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organooxygen compounds", "Oxacyclic compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Alkylarylthioether", "Aromatic heteropolycyclic compound", "Aryl thioether", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-385e46a1a80728df38d62015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1900000000-aabf0e7c18a0de465d682015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05p6-8900000000-ca7312536dc449f42b242015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-4e30ba0002705b5e33022015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dr-1900000000-cc1773f6ec0bd52a5d0d2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-8900000000-f1e4e1b27e5565cadc572015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-1b5261dc8d175216ba132021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-7900000000-75ca8bc19396dda366cd2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kk-9000000000-07609df29cc739bd0c502021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3900000000-9a421e3ca3f8bbcc23672021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-2900000000-6cb0861c3bca62f1ce8c2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-65e15436f75e034dde412021-09-23View Spectrum

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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