Terpinolene
precursor
Showing entry for Terpinolene
Identification
- PhytoHub ID
- PHUB000092
- Name
- Terpinolene
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 136.238
- Monoisotopic Mass
- 136.125200515
- Chemical Formula
- C10H16
- IUPAC Name
- 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene
- InChI Key
- MOYAFQVGZZPNRA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
- SMILES
CC(C)=C1CCC(C)=CC1
- Structure
Structure for Terpinolene
Calculated Properties
- Solubility (ALOGPS)
- 1.38e+00 g/l
- LogS (ALOGPS)
- -1.99
- LogP (ALOGPS)
- 3.82
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 0.0
- Refractivity
- 47.2862
- Polarizability
- 17.64726515900029
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- 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
- 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
- Menthane monoterpenoids
- Alternative Parent Names
- ["Branched unsaturated hydrocarbons", "Cycloalkenes", "Monocyclic monoterpenoids", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["Menthane monoterpenoids", "a monoterpenoid", "p-menthadiene"]
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Cycloalkene", "Hydrocarbon", "Monocyclic monoterpenoid", "Olefin", "P-menthane monoterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,2.03);(26.0,1.09);(27.0,22.56);(28.0,1.85);(29.0,13.91);(38.0,1.7);(39.0,35.27);(40.0,5.17);(41.0,35.88);(42.0,2.62);(43.0,20.44);(50.0,2.98);(51.0,12.62);(52.0,4.43);(53.0,20.97);(54.0,1.86);(55.0,11.37);(58.0,1.5);(62.0,1.16);(63.0,4.37);(64.0,1.42);(65.0,12.05);(66.0,2.86);(67.0,13.89);(68.0,3.3);(77.0,37.1);(78.0,7.97);(79.0,42.23);(80.0,7.31);(81.0,4.01);(89.0,1.58);(91.0,43.78);(92.0,11.19);(93.0,99.99);(94.0,9.18);(95.0,1.28);(103.0,3.2);(104.0,1.2);(105.0,21.28);(106.0,4.87);(107.0,18.47);(108.0,4.29);(115.0,1.88);(117.0,1.39);(119.0,4.24);(120.0,1.69);(121.0,98.76);(122.0,9.01);(135.0,1.25);(136.0,72.56);(137.0,7.57) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (29.0,6.59);(32.0,99.99);(79.0,9.2);(93.0,57.45);(121.0,49.52);(136.0,36.43);(137.0,4.0) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,2.03);(26.0,1.09);(27.0,22.56);(28.0,1.85);(29.0,13.91);(38.0,1.7);(39.0,35.27);(40.0,5.17);(41.0,35.88);(42.0,2.62);(43.0,20.44);(50.0,2.98);(51.0,12.62);(52.0,4.43);(53.0,20.97);(54.0,1.86);(55.0,11.37);(58.0,1.5);(62.0,1.16);(63.0,4.37);(64.0,1.42);(65.0,12.05);(66.0,2.86);(67.0,13.89);(68.0,3.3);(77.0,37.1);(78.0,7.97);(79.0,42.23);(80.0,7.31);(81.0,4.01);(89.0,1.58);(91.0,43.78);(92.0,11.19);(93.0,99.99);(94.0,9.18);(95.0,1.28);(103.0,3.2);(104.0,1.2);(105.0,21.28);(106.0,4.87);(107.0,18.47);(108.0,4.29);(115.0,1.88);(117.0,1.39);(119.0,4.24);(120.0,1.69);(121.0,98.76);(122.0,9.01);(135.0,1.25);(136.0,72.56);(137.0,7.57) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (29.0,6.59);(32.0,99.99);(79.0,9.2);(93.0,57.45);(121.0,49.52);(136.0,36.43);(137.0,4.0) | |
| GC-MS | GC-EI-Q | Positive | Not Available | View Spectrum | (40.1,0.826446281);(41.1,3.856749311);(42.1,0.4132231405);(43.1,1.928374656);(50.0,0.5509641873);(51.1,1.515151515);(52.1,0.6887052342);(53.1,2.479338843);(54.1,0.2754820937);(55.1,1.377410468);(62.1,0.2754820937);(63.0,0.6887052342);(65.1,1.928374656);(66.1,0.4132231405);(67.1,1.928374656);(68.1,0.5509641873);(69.1,1.101928375);(77.1,5.785123967);(78.1,1.239669421);(79.1,6.336088154);(80.1,1.239669421);(81.1,2.341597796);(82.1,0.2754820937);(89.1,0.2754820937);(91.1,8.26446281);(92.1,1.790633609);(93.1,13.77410468);(94.1,1.377410468);(95.1,0.2754820937);(103.1,0.826446281);(104.0,0.2754820937);(105.1,3.581267218);(106.1,0.826446281);(107.1,2.61707989);(108.1,0.6887052342);(115.0,0.4132231405);(117.1,0.2754820937);(119.1,0.9641873278);(120.1,0.2754820937);(121.1,12.80991736);(122.1,1.239669421);(136.1,10.05509642);(137.1,1.101928375);(152.0,0.2754820937) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.026294804);(27.02292522,3.519558098);(39.02292522,2.584648986);(41.03857442,7.997626034);(42.04639902,1.265526702);(43.05422362,3.68123239);(53.03857442,2.594369072);(54.04639902,2.425297785);(55.05422362,5.483135227);(65.03857442,0.9690858239);(67.05422362,3.702384328);(68.06204822,1.173962134);(69.06987282,0.8993390571);(79.05422362,2.22744663);(80.06204822,2.291486293);(81.06987282,8.923813952);(92.06204822,1.391634871);(93.06987282,9.959552187);(94.07327772,0.7938521924);(94.07769742,2.628990849);(95.08552202,5.360354576);(96.09334662,1.213094631);(97.10117122,0.9507359062);(107.085522,1.514856493);(108.0933466,1.035804251);(109.1011712,3.194472392);(120.0933466,3.573922598);(121.1011712,9.849655425);(122.1045821,1.011515707);(135.1168204,2.082234764);(136.124645,4.674115842) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.753586324);(27.02292522,3.326795663);(39.02292522,3.323511059);(41.03857442,5.547104817);(42.04639902,1.134138673);(43.05422362,2.466566334);(53.03857442,2.014663841);(54.04639902,1.057975819);(55.05422362,1.288585751);(67.05422362,1.072408438);(79.05422362,1.997990313);(80.06204822,1.712148348);(81.06987282,6.25053888);(92.06204822,1.225877044);(93.06987282,9.088138601);(94.07769742,2.305742178);(95.08552202,6.522227435);(96.09334662,1.087150143);(107.085522,1.338943204);(108.0933466,1.05787745);(109.1011712,3.495612323);(120.0933466,3.377095963);(121.1011712,10.54834149);(122.1045821,1.083267652);(135.1168204,1.866055429);(136.124645,4.289269738) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.753586324);(27.02292522,3.326795663);(39.02292522,3.323511059);(41.03857442,5.547104817);(42.04639902,1.134138673);(43.05422362,2.466566334);(53.03857442,2.014663841);(54.04639902,1.057975819);(55.05422362,1.288585751);(67.05422362,1.072408438);(79.05422362,1.997990313);(80.06204822,1.712148348);(81.06987282,6.25053888);(92.06204822,1.225877044);(93.06987282,9.088138601);(94.07769742,2.305742178);(95.08552202,6.522227435);(96.09334662,1.087150143);(107.085522,1.338943204);(108.0933466,1.05787745);(109.1011712,3.495612323);(120.0933466,3.377095963);(121.1011712,10.54834149);(122.1045821,1.083267652);(135.1168204,1.866055429);(136.124645,4.289269738) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.2849679471);(43.05477522,0.4223825517);(45.07042529,0.0363485859);(51.0234751,0.1672936826);(53.03912516,0.4310724014);(55.05477522,0.608053253);(57.07042529,1.351144213);(59.08607535,0.0717671363);(65.03912516,0.0134718665);(67.05477522,0.6492764307);(69.07042529,0.8665709107);(71.08607535,0.163031445);(77.03912516,0.00271833);(79.05477522,0.2062406553);(81.07042529,0.9878013613);(83.08607535,1.169139957);(85.10172542,0.2731107059);(87.11737548,0.0959681273);(91.05477522,0.0005289088);(93.07042529,9.766653403);(95.08607535,6.293417918);(97.10172542,2.407602645);(105.0704253,0.0005182893);(107.0860754,0.4624753852);(109.1017254,1.041938341);(111.1173755,2.072370993);(121.1017254,1.153064377);(137.1330255,69.00107018) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.942631967);(43.05477522,0.4041701671);(45.07042529,0.7967151655);(51.0234751,3.108683748);(53.03912516,3.216162378);(55.05477522,2.291190637);(57.07042529,2.60171871);(59.08607535,0.5421156248);(65.03912516,0.1530497644);(67.05477522,2.515082545);(69.07042529,2.488163973);(71.08607535,0.2238214416);(77.03912516,0.1292722004);(79.05477522,1.355964765);(81.07042529,6.220596736);(83.08607535,1.629706343);(85.10172542,1.124003865);(87.11737548,0.528128544);(91.05477522,0.0260326563);(93.07042529,13.16731811);(95.08607535,6.786816146);(97.10172542,12.2773745);(105.0704253,0.0100977349);(107.0860754,1.511641655);(109.1017254,1.118569427);(111.1173755,3.150152112);(121.1017254,1.844578714);(137.1330255,28.83624037) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,4.00214067);(43.05477522,0.3877749576);(45.07042529,0.0226771084);(51.0234751,9.9221876);(53.03912516,13.84111412);(55.05477522,6.916336551);(57.07042529,5.145260608);(59.08607535,1.900407918);(65.03912516,2.19131887);(67.05477522,10.11318846);(69.07042529,4.101041984);(71.08607535,1.424883777);(77.03912516,0.5464007938);(79.05477522,5.059171141);(81.07042529,6.976482431);(83.08607535,1.948726852);(85.10172542,1.060167964);(87.11737548,1.424859706);(91.05477522,0.2611695122);(93.07042529,4.209505164);(95.08607535,2.906765498);(97.10172542,0.9574233448);(105.0704253,0.8417990691);(107.0860754,2.320728051);(109.1017254,2.053879102);(111.1173755,2.225923335);(121.1017254,6.685140587);(137.1330255,0.5535248201) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0035027997);(27.0234751,0.114581581);(39.0234751,0.0080683916);(41.03912516,0.0244510084);(43.05477522,0.0047415859);(49.00782503,0.0058261632);(51.0234751,0.0149644408);(53.03912516,0.0438100481);(55.05477522,0.0803536493);(57.07042529,0.0077748619);(65.03912516,0.0153261374);(67.05477522,0.1955561551);(69.07042529,0.026943099);(77.03912516,0.0081555454);(79.05477522,0.0613465255);(81.07042529,0.0399254596);(83.08607535,0.0108941104);(85.10172542,0.0013828931);(91.05477522,0.2101074377);(93.07042529,0.3685384809);(95.08607535,0.3331162985);(103.0547752,0.0006933827);(105.0704253,0.0297665505);(107.0860754,0.1813807029);(109.1017254,0.3117789836);(119.0860754,0.4721639558);(135.1173755,97.42484975) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0143059877);(27.0234751,0.0324598802);(39.0234751,0.126662828);(41.03912516,0.1686833087);(43.05477522,0.0643967743);(49.00782503,0.0320980853);(51.0234751,0.0742110803);(53.03912516,0.1696624753);(55.05477522,0.388636803);(57.07042529,0.0284005491);(65.03912516,0.0793454757);(67.05477522,0.3895010684);(69.07042529,0.0308674398);(77.03912516,0.0389600298);(79.05477522,0.3160208479);(81.07042529,0.2802238783);(83.08607535,0.0559034212);(85.10172542,0.008465112);(91.05477522,1.296389199);(93.07042529,4.539901153);(95.08607535,6.225030772);(103.0547752,0.0015330705);(105.0704253,0.1447334801);(107.0860754,0.1854916945);(109.1017254,0.8830949193);(119.0860754,0.8976438549);(135.1173755,83.52737681) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.243007337);(27.0234751,0.5302441742);(39.0234751,0.5174981105);(41.03912516,1.039299031);(43.05477522,0.555618416);(49.00782503,0.4028895869);(51.0234751,1.92803073);(53.03912516,0.5872471918);(55.05477522,1.601400716);(57.07042529,0.3541634913);(65.03912516,1.543596975);(67.05477522,2.692179815);(69.07042529,0.4505463315);(77.03912516,1.436388917);(79.05477522,4.59954184);(81.07042529,0.6550105596);(83.08607535,0.6146069984);(85.10172542,0.5515210168);(91.05477522,5.222116648);(93.07042529,10.30420695);(95.08607535,7.594564532);(103.0547752,4.919098708);(105.0704253,2.396816175);(107.0860754,0.8427945424);(109.1017254,2.075529776);(119.0860754,21.84890288);(135.1173755,24.49317856) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05423,15.06);(55.05423,13.51);(55.05423,13.51);(81.06988,54.5);(81.06988,54.5);(81.06988,54.5);(81.06988,54.5);(93.06988,13.63);(93.06988,13.63);(93.06988,13.63);(93.06988,13.63);(95.08553,100.0);(95.08553,100.0);(95.08553,100.0);(95.08553,100.0);(97.10118,30.94);(97.10118,30.94);(97.10118,30.94);(97.10118,30.94);(97.10118,30.94);(135.11683,26.05);(135.11683,26.05);(135.11683,26.05);(137.13248,85.69);(137.13248,85.69);(137.13248,85.69);(137.13248,85.69) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,39.45);(43.05423,36.84);(55.05423,71.76);(55.05423,71.76);(65.03858,30.23);(65.03858,30.23);(67.05423,23.84);(67.05423,23.84);(79.05423,91.39);(79.05423,91.39);(79.05423,91.39);(79.05423,91.39);(81.06988,100.0);(81.06988,100.0);(81.06988,100.0);(81.06988,100.0);(83.08553,24.07);(93.06988,62.81);(93.06988,62.81);(93.06988,62.81);(93.06988,62.81);(95.08553,60.45);(95.08553,60.45);(95.08553,60.45);(95.08553,60.45);(97.10118,20.62);(97.10118,20.62);(97.10118,20.62);(97.10118,20.62);(97.10118,20.62);(109.10118,31.1);(109.10118,31.1);(135.11683,25.51);(135.11683,25.51);(135.11683,25.51);(137.13248,19.61);(137.13248,19.61);(137.13248,19.61);(137.13248,19.61) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,45.9);(41.03858,93.18);(53.03858,41.07);(55.05423,50.44);(55.05423,50.44);(65.03858,35.34);(65.03858,35.34);(67.05423,88.03);(67.05423,88.03);(77.03858,73.2);(77.03858,73.2);(79.05423,100.0);(79.05423,100.0);(79.05423,100.0);(79.05423,100.0);(81.06988,33.98);(81.06988,33.98);(81.06988,33.98);(81.06988,33.98);(93.06988,55.02);(93.06988,55.02);(93.06988,55.02);(93.06988,55.02);(121.10118,29.4);(121.10118,29.4);(121.10118,29.4);(121.10118,29.4);(121.10118,29.4);(121.10118,29.4);(121.10118,29.4);(121.10118,29.4) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (135.11792,100.0);(135.11792,100.0);(135.11792,100.0);(135.11792,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (135.11792,100.0);(135.11792,100.0);(135.11792,100.0);(135.11792,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (65.03967,64.38);(65.03967,64.38);(67.05532,41.89);(67.05532,41.89);(79.05532,26.15);(79.05532,26.15);(79.05532,26.15);(91.05532,84.14);(91.05532,84.14);(91.05532,84.14);(91.05532,84.14);(93.07097,52.28);(93.07097,52.28);(93.07097,52.28);(93.07097,52.28);(93.07097,52.28);(95.08662,27.39);(95.08662,27.39);(95.08662,27.39);(103.05532,27.55);(103.05532,27.55);(117.07097,39.96);(119.08662,87.78);(119.08662,87.78);(119.08662,87.78);(119.08662,87.78);(119.08662,87.78);(119.08662,87.78);(119.08662,87.78);(119.08662,87.78);(133.10227,41.17);(133.10227,41.17);(135.11792,100.0);(135.11792,100.0);(135.11792,100.0);(135.11792,100.0) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | 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