Terpineol-gamma
precursor
Showing entry for Terpineol-gamma
Identification
- PhytoHub ID
- PHUB000091
- Name
- Terpineol-gamma
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- 1-methyl-4-(propan-2-ylidene)cyclohexan-1-ol
- InChI Key
- NNRLDGQZIVUQTE-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h11H,4-7H2,1-3H3
- SMILES
CC(C)=C1CCC(C)(O)CC1
- Structure
Structure for Terpineol-gamma
Calculated Properties
- Solubility (ALOGPS)
- 3.68e+00 g/l
- LogS (ALOGPS)
- -1.62
- LogP (ALOGPS)
- 2.68
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 20.23
- Refractivity
- 48.195299999999996
- Polarizability
- 18.917049802782486
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.033557228689819
- pKa (strongest acidic)
- 19.03576308027019
- 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
- ["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Tertiary alcohols"]
- External Descriptor Annotations
- ["Menthane monoterpenoids", "p-menthane monoterpenoid"]
- Substituent Names
- ["Alcohol", "Aliphatic homomonocyclic compound", "Cyclic alcohol", "Hydrocarbon derivative", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-menthane monoterpenoid", "Tertiary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | GC-EI-Q | Positive | Not Available | View Spectrum | (40.1,0.7155635063);(41.1,4.472271914);(42.1,0.5366726297);(43.1,7.513416816);(44.1,0.3577817531);(45.1,0.3577817531);(51.1,0.7155635063);(52.1,0.3577817531);(53.1,2.325581395);(54.1,0.7155635063);(55.1,3.041144902);(56.1,0.5366726297);(57.1,0.7155635063);(58.1,1.252236136);(59.0,0.3577817531);(63.1,0.3577817531);(65.1,1.073345259);(66.0,0.3577817531);(67.1,3.398926655);(68.1,1.073345259);(69.1,1.431127013);(69.9,0.3577817531);(71.0,1.073345259);(77.0,2.146690519);(78.0,0.3577817531);(79.1,4.472271914);(80.1,1.073345259);(81.1,3.577817531);(82.1,0.3577817531);(83.1,0.7155635063);(91.1,2.504472272);(92.1,1.431127013);(93.1,10.37567084);(94.0,1.431127013);(95.0,1.073345259);(96.1,0.3577817531);(97.0,0.5366726297);(105.1,1.610017889);(106.0,0.3577817531);(107.1,3.220035778);(108.1,1.252236136);(109.0,0.3577817531);(111.1,0.7155635063);(119.0,0.3577817531);(121.1,17.88908766);(122.1,1.967799642);(136.1,6.618962433);(137.1,0.8944543828);(139.1,0.5366726297);(154.1,0.7155635063) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.215540897);(41.03857442,6.641094541);(43.01783932,3.28519241);(43.05422362,2.302978536);(53.03857442,2.69763009);(55.05422362,1.32687162);(57.03348852,1.768506853);(67.05422362,2.778766302);(71.04913772,1.204151958);(72.05696232,1.325351737);(73.06478692,1.173154863);(80.06204822,2.020313735);(81.06987282,24.0203359);(82.07328581,1.645722147);(82.07769742,1.149532691);(83.08552202,1.638212305);(94.07769742,1.250502119);(95.08552202,11.66856369);(96.09334662,2.30475223);(97.10117122,2.43334531);(109.1011712,3.034326413);(111.0804361,2.900390212);(111.1168204,1.86772852);(113.0960853,1.334640472);(125.0960853,1.834354194);(136.124645,1.410257154);(137.1324696,2.084417804);(138.1039099,2.08304736);(139.1117345,6.988602333);(153.1273837,1.149875825);(154.1352083,1.46183978) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (41.03857442,2.200807748);(43.05422362,1.087920893);(59.03115062,1.030800198);(71.03115062,1.356733364);(73.01041552,1.042893402);(73.04679982,6.589667154);(75.02606472,3.770047713);(75.06244902,1.300330508);(80.06204822,0.7465441936);(81.06987282,6.826756138);(89.04171392,7.315136684);(90.04953852,1.302368294);(91.05736312,2.237367736);(95.08552202,2.636049892);(96.09334662,0.9505255026);(109.1011712,2.471124988);(111.1168204,1.097231723);(115.0573631,0.9625018539);(129.0730123,0.9421436717);(136.124645,1.063443579);(137.1324696,2.899913941);(144.0964861,1.145549938);(145.1043107,0.8117660093);(153.1273837,1.19639946);(154.1352083,0.9539862923);(183.1199599,1.761123492);(185.1356091,1.352714797);(210.1434337,1.707484147);(211.1512583,9.621841189);(212.153653,1.816475692);(226.1747321,0.7563544647) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.630210632);(27.02292522,0.8983656322);(41.03857442,2.503029336);(43.01783932,2.448475628);(43.05422362,1.23581943);(53.03857442,1.663682066);(57.03348852,1.306681702);(67.05422362,4.235443116);(71.04913772,0.8896075739);(72.05696232,0.9795231521);(73.06478692,0.867039532);(80.06204822,1.492779599);(81.06987282,18.43415106);(82.07328581,1.262991941);(82.07769742,0.8495811745);(83.08552202,1.210747937);(94.07769742,0.9242043022);(95.08552202,8.747238314);(96.09334662,1.694410077);(97.10117122,1.798404154);(109.1011712,2.610410541);(111.0804361,1.89573375);(111.1168204,1.380375697);(113.0960853,1.725657488);(125.0960853,1.150828249);(136.124645,1.041478168);(137.1324696,1.539900525);(138.1039099,1.654613435);(139.1117345,5.647082869);(153.1273837,0.849834773);(154.1352083,1.074003219) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.2183788976);(43.05477522,0.2897657954);(53.03912516,0.1431824169);(55.05477522,0.1678947795);(57.07042529,0.3251690019);(67.05477522,0.6301749984);(69.07042529,0.7563720634);(71.04968984,0.1072257658);(71.08607535,0.1636379101);(73.06533991,0.1582348863);(81.07042529,0.3277345439);(83.08607535,0.4618138252);(85.06533991,0.0965044139);(87.08098997,0.1694936392);(93.07042529,1.628355019);(95.08607535,1.35818052);(97.06533991,0.1377777259);(97.10172542,1.517812293);(99.08098997,0.2295471622);(107.0860754,0.0924560056);(109.1017254,0.4242787684);(111.08099,4.767018079);(111.1173755,0.4734945199);(113.09664,2.854621934);(113.1330255,0.122724318);(115.1122901,0.8545935827);(121.1017254,0.9188090438);(127.1122901,0.108876541);(137.1330255,42.16307503);(139.1122901,0.9561188064);(155.1435902,37.37667772) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.694294789);(43.05477522,0.3972311439);(45.07042529,0.7054777878);(51.0234751,0.7873486632);(53.03912516,1.491374188);(55.05477522,0.7746158417);(57.07042529,1.058910435);(59.08607535,0.4800342058);(67.05477522,3.935241833);(69.07042529,3.50282139);(71.08607535,0.3861755336);(73.06533991,0.4208518355);(79.05477522,1.106856606);(81.07042529,3.4950096);(83.08607535,1.284045515);(87.08098997,0.6335408469);(93.07042529,4.782497652);(95.08607535,5.484144162);(97.06533991,0.5209798402);(97.10172542,5.7762894);(99.08098997,1.771432317);(109.1017254,1.225462281);(111.08099,4.00141621);(111.1173755,0.7379333824);(113.09664,2.876932306);(113.1330255,0.6917631328);(115.1122901,5.021490491);(121.1017254,1.577161101);(137.1330255,26.11150205);(139.1122901,0.7383051958);(155.1435902,16.52886026) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.5948562827);(41.03912516,2.592951991);(43.05477522,0.6137626684);(51.0234751,4.923734214);(53.03912516,6.249520048);(55.05477522,3.217356117);(57.07042529,2.98915261);(59.08607535,1.681688805);(65.03912516,1.25180991);(67.05477522,12.91019664);(69.07042529,6.788474224);(71.04968984,0.7682500253);(71.08607535,2.304394998);(79.05477522,3.169787668);(81.07042529,8.616002488);(83.04968984,0.5838656851);(83.08607535,2.683760861);(85.10172542,0.549581555);(87.11737548,1.122183167);(93.07042529,1.316797151);(95.08607535,4.93982116);(97.06533991,1.352919834);(97.10172542,1.942560893);(99.08098997,1.341778383);(107.0860754,1.905824594);(109.1017254,5.556088864);(111.1173755,3.937418214);(113.1330255,0.9486157811);(121.1017254,8.408673345);(137.1330255,3.595693038);(139.1122901,1.142478782) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.2095321365);(39.0234751,0.0075957539);(41.03912516,0.021648748);(55.05477522,0.0359443133);(57.03403978,0.0457910032);(57.07042529,0.0068838072);(65.03912516,0.0107014316);(67.05477522,0.0919157162);(69.07042529,0.0162944056);(71.04968984,0.0390974833);(81.07042529,0.0156050204);(83.08607535,0.0097253593);(85.06533991,0.0772772668);(87.08098997,0.0195944755);(93.07042529,0.0161090928);(95.04968984,0.0074450333);(95.08607535,0.0866056963);(97.06533991,0.0159305496);(107.0860754,0.0671020535);(109.0653399,0.1739224003);(109.1017254,0.2439421832);(111.08099,0.2128960279);(111.1173755,0.1934574182);(113.09664,0.2074604216);(119.0860754,0.2106110458);(123.08099,0.0132385976);(125.09664,0.1389927416);(127.1122901,0.0174598878);(135.1173755,14.33114682);(137.09664,0.7609623521);(153.1279402,82.69511076) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.4435120969);(39.0234751,0.1079761799);(41.03912516,0.1350578746);(43.05477522,0.0515598819);(55.05477522,0.0893213073);(57.03403978,0.1871625202);(67.05477522,0.3210758111);(69.03403978,0.0650760479);(71.04968984,0.10609757);(79.05477522,0.053389345);(81.07042529,0.1463672002);(83.04968984,0.0489446875);(83.08607535,0.1126472762);(85.06533991,0.1660993075);(91.05477522,0.0793795474);(93.07042529,0.4302308592);(95.08607535,1.460102321);(97.06533991,0.1216676766);(107.0860754,0.0562432332);(109.0653399,0.8317348952);(109.1017254,0.0978597104);(111.08099,2.816985516);(111.1173755,0.1147220898);(113.09664,3.381614612);(119.0860754,0.2668797565);(123.08099,0.0900591861);(125.09664,0.2122125392);(127.1122901,0.0516265604);(135.1173755,25.03597701);(137.09664,1.40423822);(153.1279402,61.51417916) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,0.7875607633);(41.03912516,0.7063676605);(51.0234751,0.8186256352);(55.05477522,0.83646235);(57.03403978,2.544332418);(65.03912516,1.636277231);(67.05477522,5.476953163);(69.03403978,1.372904184);(69.07042529,1.028076613);(71.04968984,1.077410664);(79.05477522,1.62489348);(81.07042529,1.630704632);(83.08607535,1.08453704);(85.06533991,1.173868754);(93.07042529,4.030995444);(95.04968984,1.153110942);(95.08607535,5.139665577);(97.06533991,2.156675938);(107.0860754,5.286334339);(109.0653399,2.432769776);(109.1017254,5.634566803);(111.08099,5.110373318);(111.1173755,1.809397563);(113.09664,3.273213072);(119.0860754,3.510938153);(121.0653399,3.249268477);(123.08099,1.068856888);(125.09664,1.196499795);(135.1173755,3.964164131);(137.09664,16.05263068);(153.1279402,13.13156452) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (57.03459,4.13);(57.03459,4.13);(135.11792,21.62);(135.11792,21.62);(135.11792,21.62);(135.11792,21.62);(137.09719,3.71);(137.09719,3.71);(137.09719,3.71);(137.09719,3.71);(137.09719,3.71);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01894,18.66);(57.03459,55.05);(57.03459,55.05);(59.05024,23.74);(65.03967,78.92);(65.03967,78.92);(67.05532,28.26);(67.05532,28.26);(71.05024,61.0);(79.05532,25.13);(79.05532,25.13);(81.07097,43.56);(87.08154,39.34);(91.05532,17.03);(93.07097,19.39);(93.07097,19.39);(95.08662,30.31);(109.10227,21.12);(109.10227,21.12);(111.08154,13.37);(111.08154,13.37);(111.08154,13.37);(119.08662,20.78);(119.08662,20.78);(119.08662,20.78);(127.11284,19.13);(135.11792,15.6);(135.11792,15.6);(135.11792,15.6);(135.11792,15.6);(137.09719,24.61);(137.09719,24.61);(137.09719,24.61);(137.09719,24.61);(137.09719,24.61);(151.11284,17.63);(151.11284,17.63);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0);(153.12849,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05423,10.08);(55.05423,10.63);(55.05423,10.63);(67.05423,12.13);(67.05423,12.13);(81.06988,29.33);(81.06988,29.33);(81.06988,29.33);(83.08553,48.16);(95.08553,90.87);(95.08553,90.87);(97.10118,19.3);(97.10118,19.3);(109.10118,11.48);(109.10118,11.48);(111.11683,15.17);(111.11683,15.17);(113.09609,26.7);(113.09609,26.7);(113.09609,26.7);(113.09609,26.7);(137.13248,100.0);(137.13248,100.0);(137.13248,100.0);(137.13248,100.0);(155.14304,42.6);(155.14304,42.6);(155.14304,42.6);(155.14304,42.6) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (39.02293,25.28);(41.03858,46.94);(43.05423,16.62);(55.05423,53.53);(55.05423,53.53);(57.06988,15.32);(57.06988,15.32);(65.03858,15.38);(65.03858,15.38);(67.05423,23.46);(67.05423,23.46);(69.06988,16.79);(69.06988,16.79);(79.05423,37.12);(79.05423,37.12);(81.06988,100.0);(81.06988,100.0);(81.06988,100.0);(83.08553,46.19);(95.08553,49.03);(95.08553,49.03);(97.10118,28.69);(97.10118,28.69);(107.08553,16.4);(109.10118,18.22);(109.10118,18.22);(137.13248,27.47);(137.13248,27.47);(137.13248,27.47);(137.13248,27.47) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,33.56);(41.03858,100.0);(53.03858,48.11);(55.05423,60.02);(55.05423,60.02);(65.03858,23.06);(65.03858,23.06);(67.05423,88.22);(67.05423,88.22);(69.06988,30.04);(69.06988,30.04);(79.05423,83.41);(79.05423,83.41);(81.06988,80.81);(81.06988,80.81);(81.06988,80.81);(93.06988,18.42);(93.06988,18.42) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Cheese | Milk and milk 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