Terpinene-alpha
precursor
Showing entry for Terpinene-alpha
Identification
- PhytoHub ID
- PHUB000088
- Name
- Terpinene-alpha
- 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-yl)cyclohexa-1,3-diene
- InChI Key
- YHQGMYUVUMAZJR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3
- SMILES
CC(C)C1=CC=C(C)CC1
- Structure
Structure for Terpinene-alpha
Calculated Properties
- Solubility (ALOGPS)
- 4.98e-01 g/l
- LogS (ALOGPS)
- -2.44
- LogP (ALOGPS)
- 4.51
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 47.5528
- Polarizability
- 17.59766451367851
- 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
External Links
- ChEBI
- 10334
- PubChem
- 7462
- Chemistry Dashboard
- DTXSID9041237
- KNApSAcK
- C00003060
- MetaboLights
- MTBLC10334
- PeakForestCompound
- 000081
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", "Cyclic olefins", "Monocyclic monoterpenoids", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["Cyclic monoterpenes", "Menthane monoterpenoids", "a monoterpenoid", "monoterpene"]
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "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 | (15.0,1.71);(27.0,13.55);(29.0,7.19);(39.0,17.47);(40.0,1.84);(41.0,18.24);(43.0,14.19);(50.0,2.13);(51.0,8.62);(52.0,2.96);(53.0,8.9);(55.0,5.89);(62.0,1.02);(63.0,3.37);(64.0,1.06);(65.0,9.54);(66.0,1.55);(67.0,3.08);(77.0,32.25);(78.0,7.49);(79.0,26.55);(80.0,6.34);(81.0,2.42);(89.0,1.45);(91.0,37.08);(92.0,11.42);(93.0,85.39);(94.0,8.26);(103.0,3.08);(104.0,1.3);(105.0,17.25);(106.0,3.55);(107.0,11.84);(108.0,3.76);(115.0,1.58);(117.0,1.17);(119.0,3.39);(120.0,1.34);(121.0,99.99);(122.0,9.63);(136.0,48.53);(137.0,5.29) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (29.0,2.27);(41.0,2.13);(43.0,11.04);(55.0,2.72);(67.0,1.49);(77.0,10.83);(78.0,1.38);(79.0,14.78);(80.0,5.06);(81.0,1.87);(91.0,16.23);(92.0,9.56);(93.0,78.32);(94.0,8.4);(105.0,10.99);(106.0,2.96);(107.0,11.71);(108.0,5.72);(119.0,2.29);(121.0,99.99);(122.0,10.25);(136.0,75.02);(137.0,8.96) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,1.71);(27.0,13.55);(29.0,7.19);(39.0,17.47);(40.0,1.84);(41.0,18.24);(43.0,14.19);(50.0,2.13);(51.0,8.62);(52.0,2.96);(53.0,8.9);(55.0,5.89);(62.0,1.02);(63.0,3.37);(64.0,1.06);(65.0,9.54);(66.0,1.55);(67.0,3.08);(77.0,32.25);(78.0,7.49);(79.0,26.55);(80.0,6.34);(81.0,2.42);(89.0,1.45);(91.0,37.08);(92.0,11.42);(93.0,85.39);(94.0,8.26);(103.0,3.08);(104.0,1.3);(105.0,17.25);(106.0,3.55);(107.0,11.84);(108.0,3.76);(115.0,1.58);(117.0,1.17);(119.0,3.39);(120.0,1.34);(121.0,99.99);(122.0,9.63);(136.0,48.53);(137.0,5.29) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (29.0,2.27);(41.0,2.13);(43.0,11.04);(55.0,2.72);(67.0,1.49);(77.0,10.83);(78.0,1.38);(79.0,14.78);(80.0,5.06);(81.0,1.87);(91.0,16.23);(92.0,9.56);(93.0,78.32);(94.0,8.4);(105.0,10.99);(106.0,2.96);(107.0,11.71);(108.0,5.72);(119.0,2.29);(121.0,99.99);(122.0,10.25);(136.0,75.02);(137.0,8.96) | |
| GC-MS | GC-EI-Q | Positive | Not Available | View Spectrum | (40.1,0.3460207612);(41.1,2.76816609);(43.1,2.076124567);(50.1,0.5190311419);(51.1,1.730103806);(52.1,0.6920415225);(53.1,1.384083045);(55.1,0.8650519031);(57.9,0.3460207612);(63.1,0.8650519031);(65.1,2.076124567);(66.1,0.3460207612);(67.0,0.6920415225);(77.1,6.920415225);(78.1,1.557093426);(79.1,5.53633218);(80.1,1.211072664);(81.1,0.5190311419);(89.1,0.3460207612);(91.1,10.20761246);(92.1,2.422145329);(93.1,15.74394464);(94.1,1.384083045);(103.0,1.038062284);(104.1,0.3460207612);(105.1,3.806228374);(106.1,0.8650519031);(107.1,2.249134948);(108.1,1.038062284);(115.0,0.5190311419);(117.1,0.3460207612);(119.1,1.038062284);(120.1,0.3460207612);(121.1,17.30103806);(122.1,1.730103806);(136.1,7.958477509);(137.1,0.8650519031) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,2.080639219);(29.03857442,1.095733474);(39.02292522,2.120296726);(41.03857442,3.279515454);(42.04639902,1.029563981);(43.05422362,6.157447816);(51.02292522,1.322719281);(52.03074982,1.210995475);(53.03857442,1.827052959);(54.04639902,1.321304574);(55.05422362,3.572229856);(65.03857442,1.394813055);(67.05422362,2.252232415);(69.06987282,4.874012596);(79.05422362,2.759337255);(80.06204822,1.608704118);(81.06987282,3.735331068);(92.06204822,3.802655745);(93.06987282,18.03833131);(94.07327772,1.437792442);(94.07769742,3.247938958);(95.08552202,2.846563906);(97.10117122,1.078864196);(105.0698728,0.9863084638);(108.0933466,1.684078503);(109.1011712,1.163936078);(120.0933466,3.89357546);(121.1011712,13.33579996);(122.1045821,1.369527211);(135.1168204,1.444994491);(136.124645,4.027703954) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,2.429188276);(29.03857442,1.332146911);(39.02292522,2.102110541);(41.03857442,3.255213044);(43.05422362,4.468929347);(53.03857442,2.302327908);(55.05422362,3.806690594);(65.03857442,1.116129835);(67.05422362,1.5654696);(79.05422362,2.311070042);(80.06204822,1.649299123);(81.06987282,3.865831198);(92.06204822,3.173529961);(93.06987282,15.43495137);(94.07327772,1.230283225);(94.07769742,3.453993473);(95.08552202,3.079921321);(107.085522,1.915111193);(108.0933466,1.476815538);(109.1011712,1.493420253);(120.0933466,3.134675618);(121.1011712,10.69438112);(122.1045821,1.09826527);(135.1168204,1.21484605);(136.124645,3.34608684) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.1597168928);(43.05477522,0.1297190946);(45.07042529,0.0705073207);(51.0234751,0.1949366571);(53.03912516,0.4878840943);(55.05477522,0.6056903957);(57.07042529,2.309662205);(59.08607535,0.1155253402);(65.03912516,0.0263195417);(67.05477522,0.6670326257);(69.07042529,0.9484575155);(71.08607535,0.1752548036);(77.03912516,0.0011909283);(79.05477522,0.322883672);(81.07042529,1.127987789);(83.08607535,1.264270485);(85.10172542,0.2913927785);(87.11737548,0.1031542325);(91.05477522,0.0014731374);(93.07042529,2.963138416);(95.08607535,6.490666781);(97.10172542,0.8872167123);(105.0704253,0.0005445696);(107.0860754,0.5286625004);(109.1017254,1.056345793);(111.1173755,1.876557802);(121.1017254,1.017835454);(137.1330255,76.17597246) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.144381623);(43.05477522,1.502052656);(45.07042529,0.349692672);(51.0234751,3.491288926);(53.03912516,3.694271735);(55.05477522,2.618808187);(57.07042529,5.835194755);(59.08607535,1.403520814);(65.03912516,0.2209637374);(67.05477522,2.535309711);(69.07042529,3.008453312);(71.08607535,0.2646695294);(77.03912516,0.0558150347);(79.05477522,2.732831273);(81.07042529,4.530090521);(83.08607535,1.989114689);(85.10172542,1.2945619);(87.11737548,0.6241082717);(91.05477522,0.0294740992);(93.07042529,8.397670579);(95.08607535,7.791022674);(97.10172542,2.313573632);(105.0704253,0.0114133269);(107.0860754,1.33114613);(109.1017254,1.330627278);(111.1173755,2.593313529);(121.1017254,2.067002588);(137.1330255,36.83962682) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,5.002195483);(43.05477522,0.6134159938);(45.07042529,0.0641314155);(51.0234751,9.224208978);(53.03912516,14.32424406);(55.05477522,4.568597828);(57.07042529,8.937976629);(59.08607535,0.8578672606);(65.03912516,2.661894221);(67.05477522,10.20779305);(69.07042529,5.705628108);(71.08607535,1.429452671);(77.03912516,0.42862961);(79.05477522,4.82767619);(81.07042529,3.745449401);(83.08607535,1.849305727);(85.10172542,0.4946904662);(87.11737548,1.429317283);(91.05477522,0.8083703819);(93.07042529,3.762090221);(95.08607535,2.765814883);(97.10172542,1.25785331);(105.0704253,0.8442615604);(107.0860754,2.52111266);(109.1017254,2.263436844);(111.1173755,2.103659254);(121.1017254,6.744158538);(137.1330255,0.5567679782) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0035146494);(27.0234751,0.1149692021);(39.0234751,0.0005507606);(41.03912516,0.0028047617);(43.05477522,0.0055657474);(49.00782503,0.0058458727);(51.0234751,0.0150744662);(53.03912516,0.0440586954);(55.05477522,0.1058840021);(57.07042529,0.0284075437);(65.03912516,0.0153394823);(67.05477522,0.1960721163);(69.07042529,0.0270339687);(77.03912516,0.0117823127);(79.05477522,0.1456883813);(81.07042529,0.0399515999);(83.08607535,0.0108707744);(85.10172542,0.0013875714);(91.05477522,0.034525543);(93.07042529,0.3017412035);(95.08607535,0.0792985986);(103.0547752,0.0006807381);(105.0704253,0.0368073719);(107.0860754,0.311087199);(109.1017254,0.1678098819);(119.0860754,0.4278317924);(135.1173755,97.86541576) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0152683987);(27.0234751,0.0346435633);(39.0234751,0.0026776161);(41.03912516,0.0346592214);(43.05477522,0.0530981411);(49.00782503,0.0342574293);(51.0234751,0.0835561121);(53.03912516,0.1733394574);(55.05477522,0.7745203154);(57.07042529,0.0917007774);(65.03912516,0.0828586412);(67.05477522,0.4212010847);(69.07042529,0.0507462768);(77.03912516,0.090632548);(79.05477522,0.3244214795);(81.07042529,0.2978121708);(83.08607535,0.0592068467);(85.10172542,0.009034588);(91.05477522,0.5954055424);(93.07042529,2.423217203);(95.08607535,1.255830266);(103.0547752,0.0016841636);(105.0704253,0.1408213337);(107.0860754,0.3233327375);(109.1017254,0.5374089946);(119.0860754,0.8955629562);(135.1173755,91.19310214) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.2512525663);(27.0234751,0.548235338);(39.0234751,0.4168311071);(41.03912516,0.5353098744);(43.05477522,0.4349403058);(49.00782503,0.4165596146);(51.0234751,2.190222395);(53.03912516,0.5430563088);(55.05477522,2.0181196);(57.07042529,0.8384769352);(65.03912516,1.396519904);(67.05477522,2.664241758);(69.07042529,0.7139442499);(77.03912516,4.057421304);(79.05477522,2.327342354);(81.07042529,0.6553865953);(83.08607535,0.4701820092);(85.10172542,0.5702341031);(91.05477522,5.071248228);(93.07042529,8.825528427);(95.08607535,2.835575439);(103.0547752,4.810995984);(105.0704253,3.257272158);(107.0860754,3.10176634);(109.1017254,1.461956894);(119.0860754,23.83759662);(135.1173755,25.74978359) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05423,40.09);(79.05423,21.06);(79.05423,21.06);(79.05423,21.06);(79.05423,21.06);(81.06988,37.68);(81.06988,37.68);(81.06988,37.68);(81.06988,37.68);(93.06988,20.48);(93.06988,20.48);(93.06988,20.48);(93.06988,20.48);(95.08553,55.67);(95.08553,55.67);(95.08553,55.67);(95.08553,55.67);(95.08553,55.67);(97.10118,25.09);(97.10118,25.09);(97.10118,25.09);(97.10118,25.09);(97.10118,25.09);(109.10118,25.1);(109.10118,25.1);(135.11683,27.96);(135.11683,27.96);(135.11683,27.96);(137.13248,100.0);(137.13248,100.0);(137.13248,100.0);(137.13248,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (39.02293,41.16);(43.05423,56.78);(55.05423,89.79);(55.05423,89.79);(65.03858,30.94);(65.03858,30.94);(67.05423,31.01);(67.05423,31.01);(79.05423,65.75);(79.05423,65.75);(79.05423,65.75);(79.05423,65.75);(81.06988,99.51);(81.06988,99.51);(81.06988,99.51);(81.06988,99.51);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(95.08553,63.48);(95.08553,63.48);(95.08553,63.48);(95.08553,63.48);(95.08553,63.48);(107.08553,21.08);(107.08553,21.08);(109.10118,27.61);(109.10118,27.61);(121.10118,19.96);(121.10118,19.96);(121.10118,19.96);(121.10118,19.96);(121.10118,19.96);(121.10118,19.96);(121.10118,19.96);(121.10118,19.96);(135.11683,23.04);(135.11683,23.04);(135.11683,23.04) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,100.0);(43.05423,38.53);(53.03858,47.7);(55.05423,52.83);(55.05423,52.83);(65.03858,65.82);(65.03858,65.82);(67.05423,63.57);(67.05423,63.57);(77.03858,42.48);(77.03858,42.48);(79.05423,80.02);(79.05423,80.02);(79.05423,80.02);(79.05423,80.02);(81.06988,34.91);(81.06988,34.91);(81.06988,34.91);(81.06988,34.91);(91.05423,30.19);(91.05423,30.19);(91.05423,30.19);(91.05423,30.19);(93.06988,47.66);(93.06988,47.66);(93.06988,47.66);(93.06988,47.66);(121.10118,29.11);(121.10118,29.11);(121.10118,29.11);(121.10118,29.11);(121.10118,29.11);(121.10118,29.11);(121.10118,29.11);(121.10118,29.11) | |
| 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 | (53.03967,24.32);(65.03967,21.58);(65.03967,21.58);(69.07097,17.71);(77.03967,26.59);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(93.07097,35.14);(93.07097,35.14);(93.07097,35.14);(93.07097,35.14);(93.07097,35.14);(95.08662,34.83);(95.08662,34.83);(117.07097,20.01);(119.08662,43.32);(119.08662,43.32);(119.08662,43.32);(119.08662,43.32);(119.08662,43.32);(119.08662,43.32);(119.08662,43.32);(133.10227,24.66);(133.10227,24.66);(133.10227,24.66);(135.11792,51.06);(135.11792,51.06);(135.11792,51.06);(135.11792,51.06) |
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