Kahweofuran
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
Structure for Kahweofuran
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
External Links
No external links
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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,0.7826347186);(26.01510062,0.8201164993);(27.02292522,1.792696041);(44.97934602,1.446009542);(80.02566392,2.037935609);(84.00281982,1.925892107);(94.04131312,2.338720411);(97.01064442,1.286453686);(98.01846902,0.9766057036);(106.0413131,1.098687679);(107.0491377,1.354327498);(108.0028198,1.021725222);(109.0106444,1.047591122);(109.9820847,1.816318301);(110.018469,1.459895674);(110.9899093,2.229610743);(111.0262936,3.131909997);(111.9977339,3.104085866);(112.0341182,2.697787063);(113.0055585,1.144490548);(114.0133831,1.597867373);(115.0212077,0.787186166);(123.9977339,1.744809849);(125.0055585,3.034917283);(138.0133831,0.7770396305);(139.0212077,6.960071978);(140.0290323,28.04321406);(141.0320746,2.462911408);(142.0258748,1.394706044) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,0.7826347186);(26.01510062,0.8201164993);(27.02292522,1.792696041);(44.97934602,1.446009542);(80.02566392,2.037935609);(84.00281982,1.925892107);(94.04131312,2.338720411);(97.01064442,1.286453686);(98.01846902,0.9766057036);(106.0413131,1.098687679);(107.0491377,1.354327498);(108.0028198,1.021725222);(109.0106444,1.047591122);(109.9820847,1.816318301);(110.018469,1.459895674);(110.9899093,2.229610743);(111.0262936,3.131909997);(111.9977339,3.104085866);(112.0341182,2.697787063);(113.0055585,1.144490548);(114.0133831,1.597867373);(115.0212077,0.787186166);(123.9977339,1.744809849);(125.0055585,3.034917283);(138.0133831,0.7770396305);(139.0212077,6.960071978);(140.0290323,28.04321406);(141.0320746,2.462911408);(142.0258748,1.394706044) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.0457720414);(19.01838972,0.0426356627);(27.0234751,0.0062493645);(41.03912516,0.0000184834);(43.01838972,0.0592603944);(45.03403978,0.0000407696);(51.0234751,0.0004796963);(53.03912516,0.0000872253);(57.03403978,0.3098743503);(58.9955461,0.0137298135);(65.03912516,0.0001492593);(67.01838972,0.0000826259);(69.03403978,0.0000657711);(70.9955461,0.0000697592);(75.0234751,0.0000875752);(77.03912516,0.0001574589);(81.03403978,0.0000746282);(83.04968984,0.0201662123);(85.01119616,0.0346765492);(94.9955461,0.0001139495);(97.01119616,0.0000143172);(98.99046072,0.0000341537);(99.02684622,0.0035584803);(107.0496898,0.0438611833);(109.0111962,0.1905020194);(111.0268462,0.0531604179);(113.0061108,0.1461827045);(115.0217608,0.2006487055);(123.0268462,0.0185499718);(125.0061108,0.3026564988);(141.0374109,98.50703996) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.0194123125);(19.01838972,0.0073754688);(27.0234751,0.0109383049);(41.03912516,0.0099249078);(43.01838972,2.592718783);(51.0234751,0.1650065049);(53.03912516,0.0512877504);(55.01838972,0.0669199944);(57.03403978,0.0056532375);(58.9955461,0.3617202592);(67.01838972,3.067811986);(69.03403978,0.6834067412);(70.9955461,0.0185320234);(73.01119616,0.1252881734);(75.0234751,0.0277957204);(77.03912516,0.0079631268);(81.03403978,0.0379363865);(83.04968984,0.0414552604);(85.01119616,0.9689704517);(86.99046072,0.091189877);(89.00611078,0.0212950773);(98.99046072,0.0399496293);(99.02684622,1.846112651);(107.0496898,0.8352297955);(109.0111962,0.1783333413);(111.0268462,0.1697730676);(113.0061108,1.623227371);(115.0217608,23.25169766);(123.0268462,0.148748392);(125.0061108,1.16406775);(141.0374109,62.360258) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.9777055069);(41.03912516,0.4634527648);(43.01838972,9.804458854);(45.03403978,0.277932224);(51.0234751,4.51526842);(53.03912516,1.145820555);(55.01838972,1.366044662);(57.03403978,2.501869302);(58.9955461,1.11081211);(65.03912516,2.063631608);(67.01838972,2.278010571);(69.03403978,3.979155446);(70.9955461,2.043988906);(75.0234751,1.030391759);(77.03912516,0.4515621175);(81.03403978,1.570892828);(83.04968984,1.006332018);(84.97481065,0.5198462286);(85.01119616,8.823133213);(86.99046072,1.17960583);(94.9955461,0.4241417978);(97.01119616,0.4258048222);(98.99046072,0.7279180627);(107.0496898,1.261103829);(109.0111962,10.51511548);(111.0268462,2.189564393);(113.0061108,5.980296323);(115.0217608,11.16363279);(123.0268462,0.6299118008);(125.0061108,13.57810194);(141.0374109,5.994493848) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.1285718451);(32.97989603,0.0919885294);(41.00273965,0.5795686427);(43.01838972,0.0258410947);(44.97989603,0.0005372688);(49.00782503,0.0000294019);(51.0234751,0.0524484183);(56.97989603,0.1591313432);(58.9955461,0.0007805277);(65.00273965,0.0002003059);(68.97989603,0.344255056);(70.9955461,0.008446094);(73.00782503,0.0000028967);(75.0234751,0.0000134292);(81.03403978,0.0009461361);(82.9955461,0.5112965346);(84.97481065,0.0211166753);(86.99046072,0.0105047741);(92.97989603,0.001643089);(94.9955461,0.0120798068);(97.01119616,3.468292225);(105.0340398,0.2965980684);(106.9955461,0.017270311);(109.0111962,0.0238638745);(110.9904607,12.21556327);(113.0061108,9.527047367);(121.0111962,0.0358848425);(122.9904607,0.6736078816);(139.0217608,71.79247029) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.3343706812);(32.97989603,3.601004334);(41.00273965,0.1943571474);(43.01838972,0.0914039051);(44.97989603,0.2064322922);(49.00782503,0.0323714626);(51.0234751,0.028209578);(56.97989603,5.285045733);(58.9955461,0.0081951208);(65.00273965,0.0133869441);(68.97989603,0.3158760734);(70.9955461,0.1291394891);(73.00782503,0.0005800264);(75.0234751,0.0020570078);(81.03403978,0.7959168397);(82.9955461,3.276038506);(84.97481065,0.2826562011);(86.99046072,0.0263266205);(92.97989603,0.0384604193);(94.9955461,0.2430644181);(97.01119616,0.264143253);(105.0340398,1.004540473);(106.9955461,0.3410842587);(109.0111962,1.509304675);(110.9904607,6.861851396);(113.0061108,35.76545448);(121.0111962,0.5254056622);(122.9904607,1.260716201);(139.0217608,37.5626068) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.0070415441);(32.97989603,0.0095616123);(41.00273965,0.0192462131);(43.01838972,0.0122469929);(44.97989603,5.266654828);(49.00782503,0.3758054637);(51.0234751,0.2678007228);(56.97989603,3.717002548);(58.9955461,0.2863863967);(65.00273965,0.1633265743);(68.97989603,20.32557097);(70.9955461,0.8536035109);(73.00782503,0.0197392405);(75.0234751,0.0153118671);(81.03403978,0.1887079793);(82.9955461,15.12739252);(84.97481065,1.342672669);(86.99046072,0.2422638609);(92.97989603,1.014234487);(94.9955461,0.2877354301);(97.01119616,0.396810746);(105.0340398,0.0199034028);(106.9955461,2.621960888);(109.0111962,0.1831562085);(110.9904607,41.03638579);(113.0061108,5.352948628);(121.0111962,0.0034217226);(122.9904607,0.8123252297);(139.0217608,0.0307819475) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (81.03349,13.49);(81.03349,13.49);(81.03349,13.49);(81.03349,13.49);(81.03349,13.49);(81.03349,13.49);(81.03349,13.49);(85.01065,5.32);(85.01065,5.32);(85.01065,5.32);(97.01065,7.72);(97.01065,7.72);(97.01065,7.72);(97.01065,7.72);(97.01065,7.72);(97.01065,7.72);(97.01065,7.72);(107.04914,14.13);(107.04914,14.13);(107.04914,14.13);(107.04914,14.13);(107.04914,14.13);(107.04914,14.13);(113.00556,14.86);(113.00556,14.86);(113.00556,14.86);(113.00556,14.86);(113.00556,14.86);(113.00556,14.86);(113.00556,14.86);(113.00556,14.86);(141.03686,100.0);(141.03686,100.0);(141.03686,100.0);(141.03686,100.0);(141.03686,100.0);(141.03686,100.0);(141.03686,100.0);(141.03686,100.0);(141.03686,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (39.02293,5.88);(53.03858,7.19);(81.03349,35.15);(81.03349,35.15);(81.03349,35.15);(81.03349,35.15);(81.03349,35.15);(81.03349,35.15);(81.03349,35.15);(85.01065,8.26);(85.01065,8.26);(85.01065,8.26);(87.0263,5.79);(87.0263,5.79);(87.0263,5.79);(95.04914,27.85);(95.04914,27.85);(95.04914,27.85);(95.04914,27.85);(95.04914,27.85);(97.01065,22.65);(97.01065,22.65);(97.01065,22.65);(97.01065,22.65);(97.01065,22.65);(97.01065,22.65);(97.01065,22.65);(99.0263,8.65);(99.0263,8.65);(99.0263,8.65);(99.0263,8.65);(99.0263,8.65);(107.04914,15.87);(107.04914,15.87);(107.04914,15.87);(107.04914,15.87);(107.04914,15.87);(107.04914,15.87);(113.00556,17.7);(113.00556,17.7);(113.00556,17.7);(113.00556,17.7);(113.00556,17.7);(113.00556,17.7);(113.00556,17.7);(113.00556,17.7);(115.02121,8.51);(115.02121,8.51);(115.02121,8.51);(115.02121,8.51);(115.02121,8.51);(115.02121,8.51);(115.02121,8.51);(115.02121,8.51);(115.02121,8.51);(115.02121,8.51);(141.03686,100.0);(141.03686,100.0);(141.03686,100.0);(141.03686,100.0);(141.03686,100.0);(141.03686,100.0);(141.03686,100.0);(141.03686,100.0);(141.03686,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,46.25);(41.03858,14.49);(43.01784,28.08);(44.97935,17.33);(53.03858,46.1);(58.995,13.6);(63.02293,15.57);(65.03858,69.58);(65.03858,69.58);(70.995,8.55);(70.995,8.55);(81.03349,32.1);(81.03349,32.1);(81.03349,32.1);(81.03349,32.1);(81.03349,32.1);(81.03349,32.1);(81.03349,32.1);(89.03858,47.92);(95.04914,29.83);(95.04914,29.83);(95.04914,29.83);(95.04914,29.83);(95.04914,29.83);(97.01065,100.0);(97.01065,100.0);(97.01065,100.0);(97.01065,100.0);(97.01065,100.0);(97.01065,100.0);(97.01065,100.0);(99.0263,9.84);(99.0263,9.84);(99.0263,9.84);(99.0263,9.84);(99.0263,9.84);(123.0263,27.65);(123.0263,27.65);(123.0263,27.65);(123.0263,27.65);(123.0263,27.65);(125.00556,10.1);(125.00556,10.1);(125.00556,10.1);(125.00556,10.1);(125.00556,10.1);(125.00556,10.1);(125.00556,10.1);(125.00556,10.1);(125.00556,10.1);(125.00556,10.1) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (77.03967,14.01);(82.99609,30.78);(82.99609,30.78);(82.99609,30.78);(105.03459,100.0);(105.03459,100.0);(105.03459,100.0);(139.02231,32.8);(139.02231,32.8);(139.02231,32.8);(139.02231,32.8);(139.02231,32.8);(139.02231,32.8);(139.02231,32.8);(139.02231,32.8) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,12.97);(51.02402,9.26);(82.99609,15.9);(82.99609,15.9);(82.99609,15.9);(97.01174,25.15);(97.01174,25.15);(97.01174,25.15);(97.01174,25.15);(97.01174,25.15);(105.03459,100.0);(105.03459,100.0);(105.03459,100.0);(110.99101,50.23);(110.99101,50.23);(110.99101,50.23);(110.99101,50.23);(110.99101,50.23);(110.99101,50.23);(113.00666,8.63);(113.00666,8.63);(113.00666,8.63);(113.00666,8.63);(113.00666,8.63);(113.00666,8.63);(113.00666,8.63);(113.00666,8.63);(139.02231,31.88);(139.02231,31.88);(139.02231,31.88);(139.02231,31.88);(139.02231,31.88);(139.02231,31.88);(139.02231,31.88);(139.02231,31.88) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (32.98044,73.23);(56.98044,37.62);(80.98044,10.21);(82.99609,100.0);(82.99609,100.0);(82.99609,100.0);(97.01174,36.09);(97.01174,36.09);(97.01174,36.09);(97.01174,36.09);(97.01174,36.09);(105.03459,7.45);(105.03459,7.45);(105.03459,7.45);(122.99101,9.86);(122.99101,9.86);(122.99101,9.86) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | Publications | Show |
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