Thujone
precursor
Showing entry for Thujone
Identification
- PhytoHub ID
- PHUB000095
- Name
- Thujone
- Systematic Name
- Not Available
- Synonyms
- Thujan-3-one
- CAS Number
- Not Available
- Average Mass
- 152.237
- Monoisotopic Mass
- 152.120115135
- Chemical Formula
- C10H16O
- IUPAC Name
- 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
- InChI Key
- USMNOWBWPHYOEA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3
- SMILES
CC(C)C12CC1C(C)C(=O)C2
- Structure
Structure for Thujone
Calculated Properties
- Solubility (ALOGPS)
- 4.38e-01 g/l
- LogS (ALOGPS)
- -2.54
- LogP (ALOGPS)
- 1.74
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 17.07
- Refractivity
- 44.5396
- Polarizability
- 17.9583023758714
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -7.422104234360748
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 50040
- PubChem
- 11027
- Chemistry Dashboard
- DTXSID20859476
- MetaboLights
- MTBLC50040
- FooDB (Compounds)
- FDB021854
- PeakForestCompound
- 000088
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Monoterpenoids
- Direct Parent Name
- Bicyclic monoterpenoids
- Alternative Parent Names
- ["Cyclic ketones", "Hydrocarbon derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["a monoterpenol", "cyclic terpene ketone", "thujane monoterpenoid"]
- Substituent Names
- ["Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Carbonyl group", "Cyclic ketone", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Thujane monoterpenoid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,2.375945852);(27.02292522,7.386898533);(28.03074982,1.698583665);(41.03857442,3.710063796);(42.04639902,1.660349755);(43.05422362,8.567746563);(53.03857442,2.033611932);(55.05422362,1.683508095);(67.05422362,4.345470979);(69.03348852,1.829968787);(69.06987282,2.669266032);(79.05422362,1.685752065);(80.06204822,2.546134184);(81.06987282,12.86113435);(82.07769742,1.988456087);(83.08552202,2.687422735);(94.07769742,1.769576717);(95.08552202,7.110090433);(96.09334662,2.338236291);(108.0933466,1.975760306);(109.0647869,2.260395133);(109.1011712,1.805855529);(110.1089958,2.141629121);(111.1168204,2.138943189);(123.1168204,2.306874121);(124.0882607,2.517380175);(124.124645,2.319889709);(125.0960853,1.764255245);(136.0882607,2.49870789);(137.0960853,5.661273847);(152.1195591,1.660818886) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,3.739386766);(27.02292522,5.413052614);(28.03074982,1.229419219);(29.03857442,1.034146326);(39.02292522,1.384776337);(41.03857442,2.288783671);(43.05422362,5.285547503);(53.03857442,2.131963124);(55.05422362,2.304126994);(65.03857442,2.304674532);(67.05422362,3.731477582);(69.03348852,1.099376738);(69.06987282,2.222578277);(79.05422362,1.082376189);(80.06204822,1.259788269);(81.06987282,3.404973655);(82.07769742,1.315175234);(94.07769742,1.546364836);(95.08552202,2.682659086);(96.09334662,1.626221078);(108.0933466,1.096773122);(109.0647869,1.054783119);(109.1011712,1.42150874);(110.1089958,1.526667962);(111.1168204,1.299709238);(123.1168204,1.375416896);(124.0882607,2.213371454);(124.124645,2.38571499);(125.0960853,1.08879855);(136.0882607,1.580908206);(137.0960853,3.176310117) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,3.739386766);(27.02292522,5.413052614);(28.03074982,1.229419219);(29.03857442,1.034146326);(39.02292522,1.384776337);(41.03857442,2.288783671);(43.05422362,5.285547503);(53.03857442,2.131963124);(55.05422362,2.304126994);(65.03857442,2.304674532);(67.05422362,3.731477582);(69.03348852,1.099376738);(69.06987282,2.222578277);(79.05422362,1.082376189);(80.06204822,1.259788269);(81.06987282,3.404973655);(82.07769742,1.315175234);(94.07769742,1.546364836);(95.08552202,2.682659086);(96.09334662,1.626221078);(108.0933466,1.096773122);(109.0647869,1.054783119);(109.1011712,1.42150874);(110.1089958,1.526667962);(111.1168204,1.299709238);(123.1168204,1.375416896);(124.0882607,2.213371454);(124.124645,2.38571499);(125.0960853,1.08879855);(136.0882607,1.580908206);(137.0960853,3.176310117) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,3.739386766);(27.02292522,5.413052614);(28.03074982,1.229419219);(29.03857442,1.034146326);(39.02292522,1.384776337);(41.03857442,2.288783671);(43.05422362,5.285547503);(53.03857442,2.131963124);(55.05422362,2.304126994);(65.03857442,2.304674532);(67.05422362,3.731477582);(69.03348852,1.099376738);(69.06987282,2.222578277);(79.05422362,1.082376189);(80.06204822,1.259788269);(81.06987282,3.404973655);(82.07769742,1.315175234);(94.07769742,1.546364836);(95.08552202,2.682659086);(96.09334662,1.626221078);(108.0933466,1.096773122);(109.0647869,1.054783119);(109.1011712,1.42150874);(110.1089958,1.526667962);(111.1168204,1.299709238);(123.1168204,1.375416896);(124.0882607,2.213371454);(124.124645,2.38571499);(125.0960853,1.08879855);(136.0882607,1.580908206);(137.0960853,3.176310117) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,3.739386766);(27.02292522,5.413052614);(28.03074982,1.229419219);(29.03857442,1.034146326);(39.02292522,1.384776337);(41.03857442,2.288783671);(43.05422362,5.285547503);(53.03857442,2.131963124);(55.05422362,2.304126994);(65.03857442,2.304674532);(67.05422362,3.731477582);(69.03348852,1.099376738);(69.06987282,2.222578277);(79.05422362,1.082376189);(80.06204822,1.259788269);(81.06987282,3.404973655);(82.07769742,1.315175234);(94.07769742,1.546364836);(95.08552202,2.682659086);(96.09334662,1.626221078);(108.0933466,1.096773122);(109.0647869,1.054783119);(109.1011712,1.42150874);(110.1089958,1.526667962);(111.1168204,1.299709238);(123.1168204,1.375416896);(124.0882607,2.213371454);(124.124645,2.38571499);(125.0960853,1.08879855);(136.0882607,1.580908206);(137.0960853,3.176310117) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,3.739386766);(27.02292522,5.413052614);(28.03074982,1.229419219);(29.03857442,1.034146326);(39.02292522,1.384776337);(41.03857442,2.288783671);(43.05422362,5.285547503);(53.03857442,2.131963124);(55.05422362,2.304126994);(65.03857442,2.304674532);(67.05422362,3.731477582);(69.03348852,1.099376738);(69.06987282,2.222578277);(79.05422362,1.082376189);(80.06204822,1.259788269);(81.06987282,3.404973655);(82.07769742,1.315175234);(94.07769742,1.546364836);(95.08552202,2.682659086);(96.09334662,1.626221078);(108.0933466,1.096773122);(109.0647869,1.054783119);(109.1011712,1.42150874);(110.1089958,1.526667962);(111.1168204,1.299709238);(123.1168204,1.375416896);(124.0882607,2.213371454);(124.124645,2.38571499);(125.0960853,1.08879855);(136.0882607,1.580908206);(137.0960853,3.176310117) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,3.739386766);(27.02292522,5.413052614);(28.03074982,1.229419219);(29.03857442,1.034146326);(39.02292522,1.384776337);(41.03857442,2.288783671);(43.05422362,5.285547503);(53.03857442,2.131963124);(55.05422362,2.304126994);(65.03857442,2.304674532);(67.05422362,3.731477582);(69.03348852,1.099376738);(69.06987282,2.222578277);(79.05422362,1.082376189);(80.06204822,1.259788269);(81.06987282,3.404973655);(82.07769742,1.315175234);(94.07769742,1.546364836);(95.08552202,2.682659086);(96.09334662,1.626221078);(108.0933466,1.096773122);(109.0647869,1.054783119);(109.1011712,1.42150874);(110.1089958,1.526667962);(111.1168204,1.299709238);(123.1168204,1.375416896);(124.0882607,2.213371454);(124.124645,2.38571499);(125.0960853,1.08879855);(136.0882607,1.580908206);(137.0960853,3.176310117) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.1724750868);(43.01838972,0.2104339242);(43.05477522,0.1454592895);(51.0234751,0.1715483448);(55.05477522,0.2899096444);(69.03403978,0.4752315487);(71.04968984,0.3510011395);(73.06533991,0.365329541);(75.08098997,0.1931834043);(79.05477522,0.3304651708);(81.07042529,1.504929413);(83.08607535,0.5750302807);(85.10172542,0.4538608778);(91.05477522,0.2113295971);(93.07042529,0.3420101247);(95.08607535,1.356300666);(97.10172542,1.031637039);(99.11737548,0.4191216573);(107.0860754,0.3493198192);(109.0653399,2.091575664);(109.1017254,0.8945841444);(111.08099,4.896883756);(111.1173755,0.9432630951);(113.09664,0.216181627);(119.0860754,0.1873939076);(121.1017254,0.2950753877);(123.1173755,0.538998608);(125.09664,0.160983929);(135.1173755,10.41762327);(137.09664,1.691337841);(153.1279402,68.7175222) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.504267126);(43.05477522,1.476791148);(51.0234751,1.814303296);(53.03912516,2.184606314);(55.05477522,1.847327484);(57.07042529,1.036998471);(63.0234751,0.7814873927);(67.05477522,0.9431389058);(69.03403978,2.387384423);(71.04968984,3.275816521);(77.03912516,0.7797370268);(79.05477522,4.175966285);(81.07042529,4.796747654);(83.08607535,2.047886425);(85.10172542,0.8947687929);(91.05477522,0.897357341);(95.08607535,8.090934853);(97.10172542,2.684876827);(99.11737548,2.778129639);(107.0860754,3.074910017);(109.0653399,2.555639413);(109.1017254,2.897066324);(111.08099,3.662875041);(111.1173755,1.183007991);(113.09664,0.7371589363);(119.0860754,0.9220534152);(121.1017254,2.777097661);(123.1173755,2.178106722);(135.1173755,6.687472088);(137.09664,2.251848794);(153.1279402,26.67423767) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.272520955);(29.03912516,0.961715598);(39.0234751,1.774875448);(41.03912516,3.2488605);(43.05477522,1.153595147);(47.04968984,0.9452383943);(51.0234751,7.849627539);(53.03912516,5.425760563);(55.05477522,9.186825558);(57.03403978,1.103122443);(57.07042529,6.501693593);(59.04968984,1.626858003);(63.0234751,1.689512878);(65.03912516,2.088648247);(67.05477522,3.64453826);(69.03403978,2.09504809);(69.07042529,3.353887056);(71.08607535,1.663570747);(73.06533991,0.9946866157);(75.08098997,1.616084085);(79.05477522,9.900546812);(81.07042529,11.21661357);(83.08607535,3.572141973);(85.10172542,1.979276609);(95.08607535,5.220234355);(97.10172542,1.771988429);(107.0860754,2.104933114);(109.1017254,1.224746376);(119.0860754,2.130168255);(135.1173755,1.338703385);(137.09664,1.343977406) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.1131078988);(25.00782503,0.0075752685);(27.0234751,0.0856103485);(41.00273965,0.0967235484);(43.01838972,0.0147527108);(43.05477522,0.005386095);(45.03403978,0.0091432995);(55.01838972,0.0651553762);(57.03403978,0.0075739574);(69.03403978,0.0126158056);(71.04968984,0.0057058911);(79.05477522,0.0137622357);(81.07042529,0.0710534833);(83.08607535,0.0166559252);(93.07042529,0.0849547176);(95.08607535,0.4296483577);(97.10172542,0.3943481841);(105.0704253,0.0567370803);(107.0496898,0.0263716993);(107.0860754,0.1319902349);(109.0653399,0.1779310755);(109.1017254,0.4526930627);(111.08099,0.0119475502);(119.0860754,0.0816215886);(121.0653399,0.0231548211);(121.1017254,0.0922390212);(123.08099,0.0699343655);(125.09664,0.0276685649);(133.1017254,3.142732995);(135.08099,0.6165035852);(151.1122901,93.65470125) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.5563833508);(25.00782503,0.0846731607);(27.0234751,0.0863170208);(41.00273965,0.3377325853);(43.01838972,0.164463399);(53.00273965,0.2315552525);(55.01838972,0.4264676838);(57.03403978,0.1578736101);(67.01838972,0.1314974002);(69.03403978,0.3403353105);(71.04968984,0.1200446897);(81.07042529,0.2425080376);(83.08607535,0.0717581664);(93.03403978,0.0561754113);(93.07042529,0.2353171308);(95.08607535,0.8919494022);(97.10172542,0.46716936);(105.0704253,0.0875688618);(107.0496898,0.378678491);(107.0860754,0.3092794217);(109.0653399,1.54744486);(109.1017254,0.7251597523);(111.08099,0.0765002139);(119.0860754,0.4237788261);(121.0653399,0.1209956065);(121.1017254,0.6101576501);(123.08099,0.1426219193);(125.09664,0.2271360937);(133.1017254,3.219551643);(135.08099,3.01347454);(151.1122901,84.51543115) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,1.052256408);(41.00273965,13.03424285);(43.01838972,1.530435689);(45.03403978,0.7639024736);(51.0234751,1.942923232);(53.00273965,3.058387115);(53.03912516,2.044657856);(55.01838972,8.604475881);(67.01838972,1.948554805);(69.03403978,4.085780155);(71.04968984,0.9594553613);(77.03912516,1.670094392);(79.05477522,2.805783703);(81.07042529,5.107074863);(83.08607535,0.9874551166);(93.03403978,1.000205151);(93.07042529,6.017069687);(95.08607535,4.54052625);(97.10172542,1.381958497);(103.0547752,0.8500238163);(105.0704253,2.949194553);(107.0496898,0.8854892213);(107.0860754,3.023130326);(109.0653399,1.334037391);(109.1017254,1.59583498);(119.0496898,1.869699711);(119.0860754,3.186221529);(121.1017254,8.208094439);(133.1017254,1.858065287);(135.08099,7.742887881);(151.1122901,3.962081382) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05423,62.09);(81.06988,23.49);(81.06988,23.49);(81.06988,23.49);(81.06988,23.49);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(95.08553,52.4);(95.08553,52.4);(95.08553,52.4);(95.08553,52.4);(105.06988,17.47);(105.06988,17.47);(105.06988,17.47);(107.08553,19.36);(107.08553,19.36);(107.08553,19.36);(107.08553,19.36);(107.08553,19.36);(107.08553,19.36);(109.06479,30.96);(109.06479,30.96);(109.06479,30.96);(109.06479,30.96);(109.06479,30.96);(109.06479,30.96);(109.10118,35.01);(109.10118,35.01);(109.10118,35.01);(109.10118,35.01);(109.10118,35.01);(111.08044,30.23);(111.08044,30.23);(111.08044,30.23);(111.08044,30.23);(111.08044,30.23);(111.08044,30.23);(111.08044,30.23);(113.09609,22.27);(113.09609,22.27);(113.09609,22.27);(113.09609,22.27);(113.09609,22.27);(113.09609,22.27);(135.11683,65.16);(135.11683,65.16);(135.11683,65.16);(135.11683,65.16);(135.11683,65.16);(135.11683,65.16);(135.11683,65.16);(153.12739,29.88);(153.12739,29.88);(153.12739,29.88);(153.12739,29.88);(153.12739,29.88);(153.12739,29.88);(153.12739,29.88) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.05423,47.1);(53.03858,28.23);(53.03858,28.23);(55.05423,25.01);(55.05423,25.01);(55.05423,25.01);(67.05423,26.71);(67.05423,26.71);(79.05423,26.94);(79.05423,26.94);(79.05423,26.94);(81.06988,89.41);(81.06988,89.41);(81.06988,89.41);(81.06988,89.41);(83.08553,23.77);(83.08553,23.77);(83.08553,23.77);(91.05423,24.98);(91.05423,24.98);(91.05423,24.98);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(95.08553,41.36);(95.08553,41.36);(95.08553,41.36);(95.08553,41.36);(109.06479,39.48);(109.06479,39.48);(109.06479,39.48);(109.06479,39.48);(109.06479,39.48);(109.06479,39.48);(111.08044,21.39);(111.08044,21.39);(111.08044,21.39);(111.08044,21.39);(111.08044,21.39);(111.08044,21.39);(111.08044,21.39);(111.11683,15.79);(111.11683,15.79);(111.11683,15.79);(119.08553,30.91);(119.08553,30.91);(119.08553,30.91);(119.08553,30.91);(119.08553,30.91);(135.11683,21.93);(135.11683,21.93);(135.11683,21.93);(135.11683,21.93);(135.11683,21.93);(135.11683,21.93);(135.11683,21.93);(153.12739,26.51);(153.12739,26.51);(153.12739,26.51);(153.12739,26.51);(153.12739,26.51);(153.12739,26.51);(153.12739,26.51) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,29.36);(41.03858,100.0);(43.05423,31.56);(53.03858,14.43);(53.03858,14.43);(79.05423,15.31);(79.05423,15.31);(79.05423,15.31);(81.06988,22.71);(81.06988,22.71);(81.06988,22.71);(81.06988,22.71);(91.05423,49.53);(91.05423,49.53);(91.05423,49.53);(93.06988,14.05);(93.06988,14.05);(93.06988,14.05);(93.06988,14.05);(93.06988,14.05);(107.04914,16.68);(107.04914,16.68);(107.04914,16.68);(133.10118,22.64);(133.10118,22.64);(133.10118,22.64);(133.10118,22.64);(137.09609,16.64);(137.09609,16.64);(137.09609,16.64);(137.09609,16.64);(137.09609,16.64);(137.09609,16.64);(137.09609,16.64);(137.09609,16.64);(137.09609,16.64);(151.11174,32.46);(151.11174,32.46);(151.11174,32.46);(151.11174,32.46);(151.11174,32.46);(151.11174,32.46);(151.11174,32.46);(151.11174,32.46);(151.11174,32.46);(151.11174,32.46);(151.11174,32.46);(151.11174,32.46);(153.12739,50.23);(153.12739,50.23);(153.12739,50.23);(153.12739,50.23);(153.12739,50.23);(153.12739,50.23);(153.12739,50.23) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (151.11284,100.0);(151.11284,100.0);(151.11284,100.0);(151.11284,100.0);(151.11284,100.0);(151.11284,100.0);(151.11284,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (133.10227,23.91);(133.10227,23.91);(133.10227,23.91);(133.10227,23.91);(133.10227,23.91);(133.10227,23.91);(135.08154,7.51);(135.08154,7.51);(135.08154,7.51);(135.08154,7.51);(135.08154,7.51);(135.08154,7.51);(151.11284,100.0);(151.11284,100.0);(151.11284,100.0);(151.11284,100.0);(151.11284,100.0);(151.11284,100.0);(151.11284,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,67.51);(65.03967,9.68);(79.05532,90.75);(79.05532,90.75);(83.08662,32.71);(91.01894,13.13);(107.05024,100.0);(107.05024,100.0);(107.05024,100.0);(107.05024,100.0);(107.05024,100.0);(107.05024,100.0);(107.05024,100.0);(117.07097,9.73);(117.07097,9.73);(119.05024,27.6);(135.08154,27.93);(135.08154,27.93);(135.08154,27.93);(135.08154,27.93);(135.08154,27.93);(135.08154,27.93);(149.09719,27.2);(149.09719,27.2);(151.11284,66.16);(151.11284,66.16);(151.11284,66.16);(151.11284,66.16);(151.11284,66.16);(151.11284,66.16);(151.11284,66.16) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common sage | Herbs and Spices | 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