Terpinene-gamma
precursor
Showing entry for Terpinene-gamma
Identification
- PhytoHub ID
- PHUB000089
- Name
- Terpinene-gamma
- 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-1,4-diene
- InChI Key
- YKFLAYDHMOASIY-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
- SMILES
CC(C)C1=CCC(C)=CC1
- Structure
Structure for Terpinene-gamma
Calculated Properties
- Solubility (ALOGPS)
- 5.35e-01 g/l
- LogS (ALOGPS)
- -2.41
- LogP (ALOGPS)
- 4.36
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 47.5528
- Polarizability
- 17.612227235291474
- 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
- 10577
- PubChem
- 7461
- Chemistry Dashboard
- DTXSID6041210
- KNApSAcK
- C00003061
- MetaboLights
- MTBLC10577
- FooDB (Compounds)
- FDB015968
- PeakForestCompound
- 000082
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Unsaturated hydrocarbons
- Super-class
- Hydrocarbons
- Sub-class
- Branched unsaturated hydrocarbons
- Direct Parent Name
- Branched unsaturated hydrocarbons
- Alternative Parent Names
- ["Cyclic olefins", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["Cyclic monoterpenes", "Menthane monoterpenoids", "a monoterpenoid", "monoterpene"]
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Olefin", "Unsaturated aliphatic hydrocarbon"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,1.23);(27.0,12.02);(29.0,4.03);(39.0,14.02);(40.0,1.46);(41.0,15.47);(43.0,19.48);(50.0,1.48);(51.0,7.28);(52.0,2.33);(53.0,6.95);(55.0,2.68);(63.0,2.67);(65.0,7.42);(66.0,1.18);(67.0,2.28);(77.0,30.65);(78.0,6.05);(79.0,19.05);(80.0,7.56);(81.0,1.45);(89.0,1.26);(91.0,35.42);(92.0,20.74);(93.0,99.99);(94.0,8.67);(103.0,1.9);(104.0,1.12);(105.0,9.47);(106.0,1.88);(107.0,7.11);(115.0,1.24);(117.0,1.0);(119.0,2.51);(121.0,28.27);(122.0,2.38);(136.0,33.14);(137.0,2.89) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (41.0,1.22);(43.0,11.5);(55.0,1.04);(67.0,1.11);(77.0,12.42);(78.0,1.46);(79.0,11.5);(80.0,6.75);(81.0,1.51);(91.0,20.88);(92.0,25.33);(93.0,99.99);(94.0,9.76);(105.0,6.96);(106.0,1.53);(107.0,7.89);(108.0,2.05);(119.0,1.94);(121.0,32.3);(122.0,3.57);(136.0,48.01);(137.0,5.43) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (77.0,14.63);(79.0,12.95);(92.0,21.27);(93.0,99.99);(105.0,5.55);(107.0,6.67);(119.0,3.48);(121.0,29.44);(136.0,36.17);(137.0,3.71) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,1.23);(27.0,12.02);(29.0,4.03);(39.0,14.02);(40.0,1.46);(41.0,15.47);(43.0,19.48);(50.0,1.48);(51.0,7.28);(52.0,2.33);(53.0,6.95);(55.0,2.68);(63.0,2.67);(65.0,7.42);(66.0,1.18);(67.0,2.28);(77.0,30.65);(78.0,6.05);(79.0,19.05);(80.0,7.56);(81.0,1.45);(89.0,1.26);(91.0,35.42);(92.0,20.74);(93.0,99.99);(94.0,8.67);(103.0,1.9);(104.0,1.12);(105.0,9.47);(106.0,1.88);(107.0,7.11);(115.0,1.24);(117.0,1.0);(119.0,2.51);(121.0,28.27);(122.0,2.38);(136.0,33.14);(137.0,2.89) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (41.0,1.22);(43.0,11.5);(55.0,1.04);(67.0,1.11);(77.0,12.42);(78.0,1.46);(79.0,11.5);(80.0,6.75);(81.0,1.51);(91.0,20.88);(92.0,25.33);(93.0,99.99);(94.0,9.76);(105.0,6.96);(106.0,1.53);(107.0,7.89);(108.0,2.05);(119.0,1.94);(121.0,32.3);(122.0,3.57);(136.0,48.01);(137.0,5.43) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (77.0,14.63);(79.0,12.95);(92.0,21.27);(93.0,99.99);(105.0,5.55);(107.0,6.67);(119.0,3.48);(121.0,29.44);(136.0,36.17);(137.0,3.71) | |
| GC-MS | GC-EI-Q | Positive | Not Available | View Spectrum | (40.1,0.4301075269);(41.1,3.225806452);(43.1,3.440860215);(50.0,0.4301075269);(51.1,1.720430108);(52.1,0.6451612903);(53.1,1.720430108);(55.1,0.6451612903);(63.1,0.8602150538);(65.0,2.150537634);(66.1,0.4301075269);(67.1,0.6451612903);(77.1,8.387096774);(78.1,1.720430108);(79.1,5.376344086);(80.1,1.720430108);(81.1,0.4301075269);(89.1,0.4301075269);(91.1,12.68817204);(92.1,5.376344086);(93.1,21.50537634);(94.1,1.935483871);(103.1,0.8602150538);(104.1,0.4301075269);(105.1,2.795698925);(106.1,0.6451612903);(107.1,1.720430108);(108.1,0.4301075269);(115.1,0.6451612903);(117.0,0.4301075269);(119.1,0.8602150538);(121.1,6.23655914);(122.1,0.6451612903);(136.1,7.52688172);(137.1,0.8602150538) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.384511751);(27.02292522,2.954911891);(29.03857442,0.8775197061);(39.02292522,2.413606799);(41.03857442,3.480130711);(42.04639902,1.186797651);(43.05422362,4.033069005);(51.02292522,0.7680432055);(53.03857442,2.432602487);(54.04639902,1.314260627);(55.05422362,1.525627989);(67.05422362,3.368462059);(68.06204822,0.8580880337);(79.05422362,3.213186341);(80.06204822,1.209829679);(81.06987282,4.283940693);(92.06204822,3.863917897);(93.06987282,20.92583159);(94.07327772,1.667948214);(94.07769742,3.798294676);(95.08552202,4.800019825);(97.10117122,0.8497483663);(105.0698728,0.9379764295);(107.085522,1.326473449);(108.0933466,0.9069947174);(109.1011712,2.797217314);(120.0933466,3.813934158);(121.1011712,12.60258462);(122.1045821,1.294229264);(135.1168204,1.372684361);(136.124645,3.737556493) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,2.747936112);(39.02292522,2.496026614);(41.03857442,3.005208494);(43.05422362,3.427303911);(53.03857442,3.912606847);(54.04639902,1.244000447);(55.05422362,2.535442464);(67.05422362,3.028465624);(79.05422362,2.757011557);(80.06204822,1.282699025);(81.06987282,3.784497647);(92.06204822,3.204585302);(93.06987282,17.13241739);(94.07327772,1.3655842);(94.07769742,3.106265109);(95.08552202,2.590741183);(107.085522,1.111760759);(109.1011712,2.332661156);(120.0933466,3.032304439);(121.1011712,10.83208124);(122.1045821,1.112406459);(135.1168204,1.166507807);(136.124645,3.119759143) | |
| LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (80.7,68.547);(94.71,48.61);(136.48,31.691);(136.66,100.0) | |
| LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (41.27,62.435);(54.84,32.137);(66.9,100.0);(78.77,39.623);(80.76,78.474) | |
| LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (41.22,100.0);(55.24,33.222);(76.92,51.494) | |
| LC-MS/MS | EI-B (HITACHI M-80B) | Positive | Not Available | View Spectrum | (15.0,0.012012012);(27.0,0.1201201201);(29.0,0.04004004);(39.0,0.1401401401);(40.0,0.015015015);(41.0,0.1551551552);(43.0,0.1951951952);(50.0,0.015015015);(51.0,0.0730730731);(52.0,0.023023023);(53.0,0.0700700701);(55.0,0.027027027);(63.0,0.027027027);(65.0,0.0740740741);(66.0,0.012012012);(67.0,0.023023023);(77.0,0.3073073073);(78.0,0.0610610611);(79.0,0.1911911912);(80.0,0.0760760761);(81.0,0.015015015);(89.0,0.013013013);(91.0,0.3543543544);(92.0,0.2072072072);(93.0,1.0);(94.0,0.0870870871);(103.0,0.019019019);(104.0,0.011011011);(105.0,0.0950950951);(106.0,0.019019019);(107.0,0.0710710711);(115.0,0.012012012);(117.0,0.01001001);(119.0,0.025025025);(121.0,0.2832832833);(122.0,0.024024024);(136.0,0.3313313313);(137.0,0.029029029) | |
| LC-MS/MS | EI-B (HITACHI M-80) | Positive | Not Available | View Spectrum | (41.0,0.012012012);(43.0,0.1151151151);(55.0,0.01001001);(67.0,0.011011011);(77.0,0.1241241241);(78.0,0.015015015);(79.0,0.1151151151);(80.0,0.0680680681);(81.0,0.015015015);(91.0,0.2092092092);(92.0,0.2532532533);(93.0,1.0);(94.0,0.0980980981);(105.0,0.0700700701);(106.0,0.015015015);(107.0,0.0790790791);(108.0,0.021021021);(119.0,0.019019019);(121.0,0.3233233233);(122.0,0.036036036);(136.0,0.4804804805);(137.0,0.0540540541) | |
| LC-MS/MS | EI-B (HITACHI M-80) | Positive | Not Available | View Spectrum | (77.0,0.1461461461);(79.0,0.1301301301);(92.0,0.2132132132);(93.0,1.0);(105.0,0.0560560561);(107.0,0.0670670671);(119.0,0.035035035);(121.0,0.2942942943);(136.0,0.3623623624);(137.0,0.037037037) | |
| LC-MS/MS | LC-Q-TOF/MS | negative | low | View Spectrum | (134.109,14.59561021);(135.1174,85.40438979) | |
| LC-MS/MS | LC-Q-TOF/MS | negative | low | View Spectrum | (89.0892,20.23770759);(108.0789,4.575056985);(117.0988,4.395962227);(134.1096,42.21751872);(135.1174,28.57375448) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | medium | View Spectrum | (89.0892,0.478);(108.0789,0.108);(117.0988,0.103);(134.1096,0.999);(135.1174,0.676) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (134.109,0.17);(135.1174,0.999) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.1487722013);(43.05477522,0.1301928675);(45.07042529,0.0707385722);(51.0234751,0.1561870391);(53.03912516,0.7026008001);(55.05477522,1.403707635);(57.07042529,1.143326463);(59.08607535,0.1159042428);(65.03912516,0.0260458694);(67.05477522,0.6558080956);(69.07042529,0.9347385943);(71.08607535,0.1759084504);(77.03912516,0.0000866325);(79.05477522,0.3181320359);(81.07042529,1.22435106);(83.08607535,1.335371341);(85.10172542,0.1024857605);(87.11737548,0.1034144235);(93.07042529,2.632958677);(95.08607535,6.124475039);(97.10172542,0.8954765076);(105.0704253,0.000545787);(107.0860754,0.4885814478);(109.1017254,1.124555806);(111.1173755,2.225771248);(121.1017254,1.242909979);(137.1330255,76.51695343) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.025226528);(43.05477522,1.533352009);(45.07042529,0.3546450648);(51.0234751,2.200489303);(53.03912516,3.396342497);(55.05477522,3.797803062);(57.07042529,4.126378231);(59.08607535,1.423397657);(65.03912516,0.2505026475);(67.05477522,2.795292282);(69.07042529,2.925614858);(71.08607535,0.2754344019);(77.03912516,0.0453901152);(79.05477522,2.859438774);(81.07042529,5.307107583);(83.08607535,3.35226698);(85.10172542,0.2889408653);(87.11737548,0.6259451459);(93.07042529,5.429067232);(95.08607535,8.732713688);(97.10172542,2.661413678);(105.0704253,0.0115303215);(107.0860754,1.736863215);(109.1017254,1.350095734);(111.1173755,3.610354911);(121.1017254,2.285631812);(137.1330255,37.59876141) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,3.675691774);(43.05477522,0.7312454882);(45.07042529,0.060600792);(51.0234751,8.543085152);(53.03912516,15.27168878);(55.05477522,8.143941875);(57.07042529,6.296131334);(59.08607535,0.8106391396);(65.03912516,3.443801255);(67.05477522,10.39582879);(69.07042529,4.377978443);(71.08607535,1.71983064);(77.03912516,0.1674851545);(79.05477522,3.909680039);(81.07042529,6.76172546);(83.08607535,2.648108276);(85.10172542,0.9396939177);(87.11737548,0.9796877854);(93.07042529,2.42254877);(95.08607535,3.278906858);(97.10172542,1.74572255);(105.0704253,0.8006540016);(107.0860754,1.935331862);(109.1017254,2.027692152);(111.1173755,2.187643638);(121.1017254,6.223918744);(137.1330255,0.5007373359) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (39.0234751,0.0005510786);(41.03912516,0.0028064109);(43.05477522,0.00556902);(49.00782503,0.0058493101);(51.0234751,0.0109221492);(53.03912516,0.085072635);(55.05477522,0.080139011);(57.07042529,0.0284242474);(65.03912516,0.0153640385);(67.05477522,0.1961855151);(69.07042529,0.0270124056);(77.03912516,0.0117889903);(79.05477522,0.1126841393);(81.07042529,0.0846243743);(83.08607535,0.0143891772);(85.10172542,0.0089308676);(91.05477522,0.0327966446);(93.07042529,0.1960997081);(95.08607535,0.138788103);(103.0547752,0.0006807434);(105.0704253,0.0298848105);(107.0860754,0.1821898295);(109.1017254,0.3130198203);(119.0860754,0.4739412817);(135.1173755,97.94228569) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (39.0234751,0.0026888906);(41.03912516,0.034812071);(43.05477522,0.0533323077);(49.00782503,0.034408507);(51.0234751,0.1235677483);(53.03912516,0.2238953537);(55.05477522,0.5756212258);(57.07042529,0.0921051843);(65.03912516,0.0816607012);(67.05477522,0.4144383291);(69.07042529,0.0372871597);(77.03912516,0.0910032309);(79.05477522,0.2654524441);(81.07042529,0.2204448334);(83.08607535,0.0991215556);(85.10172542,0.0337178622);(91.05477522,0.5340061975);(93.07042529,2.052603905);(95.08607535,1.036141488);(103.0547752,0.0016885357);(105.0704253,0.1551514031);(107.0860754,0.1992831339);(109.1017254,0.9468352866);(119.0860754,0.9569811762);(135.1173755,91.73375147) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,0.412677902);(41.03912516,0.5292162072);(43.05477522,0.4299891894);(49.00782503,0.4118177337);(51.0234751,2.197217103);(53.03912516,2.479100335);(55.05477522,1.817754159);(57.07042529,0.8289321843);(65.03912516,1.667322421);(67.05477522,2.53466827);(69.07042529,0.5126451287);(77.03912516,4.000942593);(79.05477522,3.915320965);(81.07042529,1.682757165);(83.08607535,0.6982929805);(85.10172542,0.2993250054);(91.05477522,3.391502856);(93.07042529,10.3376785);(95.08607535,4.348882428);(103.0547752,4.719389896);(105.0704253,2.449930297);(107.0860754,0.9877387592);(109.1017254,2.125286026);(119.0860754,21.90949629);(135.1173755,25.3121156) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05423,44.03);(79.05423,25.47);(79.05423,25.47);(79.05423,25.47);(79.05423,25.47);(81.06988,50.3);(81.06988,50.3);(81.06988,50.3);(81.06988,50.3);(81.06988,50.3);(93.06988,22.18);(93.06988,22.18);(93.06988,22.18);(93.06988,22.18);(95.08553,61.29);(95.08553,61.29);(95.08553,61.29);(95.08553,61.29);(97.10118,25.32);(97.10118,25.32);(97.10118,25.32);(97.10118,25.32);(97.10118,25.32);(135.11683,28.86);(135.11683,28.86);(135.11683,28.86);(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 | (39.02293,27.1);(41.03858,20.44);(43.05423,59.11);(53.03858,20.64);(55.05423,50.51);(55.05423,50.51);(65.03858,31.77);(65.03858,31.77);(67.05423,31.94);(67.05423,31.94);(79.05423,90.39);(79.05423,90.39);(79.05423,90.39);(79.05423,90.39);(81.06988,83.97);(81.06988,83.97);(81.06988,83.97);(81.06988,83.97);(81.06988,83.97);(83.08553,32.05);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(93.06988,100.0);(95.08553,43.83);(95.08553,43.83);(95.08553,43.83);(95.08553,43.83);(109.10118,26.5);(109.10118,26.5);(135.11683,26.39);(135.11683,26.39);(135.11683,26.39) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,90.2);(43.05423,36.78);(53.03858,57.5);(55.05423,34.95);(55.05423,34.95);(65.03858,44.46);(65.03858,44.46);(67.05423,100.0);(67.05423,100.0);(77.03858,43.9);(77.03858,43.9);(79.05423,85.25);(79.05423,85.25);(79.05423,85.25);(79.05423,85.25);(81.06988,37.21);(81.06988,37.21);(81.06988,37.21);(81.06988,37.21);(81.06988,37.21);(93.06988,38.61);(93.06988,38.61);(93.06988,38.61);(93.06988,38.61);(121.10118,26.52);(121.10118,26.52);(121.10118,26.52);(121.10118,26.52);(121.10118,26.52);(121.10118,26.52);(121.10118,26.52);(121.10118,26.52) | |
| 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 | (65.03967,25.6);(65.03967,25.6);(67.05532,19.22);(67.05532,19.22);(77.03967,28.26);(77.03967,28.26);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(93.07097,30.2);(93.07097,30.2);(95.08662,19.94);(95.08662,19.94);(109.10227,12.49);(109.10227,12.49);(117.07097,19.08);(119.08662,40.36);(119.08662,40.36);(119.08662,40.36);(119.08662,40.36);(119.08662,40.36);(119.08662,40.36);(119.08662,40.36);(133.10227,24.65);(133.10227,24.65);(135.11792,54.11);(135.11792,54.11);(135.11792,54.11);(135.11792,54.11) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Cumin | Herbs and Spices | Publications | Show | |
| Grape | Fruit, Berries | Publications | Show | |
| Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
| Orange juice | Beverages, Non-alcoholic | 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