Gurjunene-beta
precursor
Showing entry for Gurjunene-beta
Identification
- PhytoHub ID
- PHUB000125
- Name
- Gurjunene-beta
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 204.357
- Monoisotopic Mass
- 204.187800773
- Chemical Formula
- C15H24
- IUPAC Name
- (1aR,4R,4aR,7aR,7bR)-1,1,4-trimethyl-7-methylidene-decahydro-1H-cyclopropa[e]azulene
- InChI Key
- IRCZVRWQUNZGSH-DKTYCGPESA-N
- InChI Identifier
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1
- SMILES
C[C@@H]1CC[C@@H]2[C@H]([C@H]3[C@@H]1CCC3=C)C2(C)C
- Structure
Structure for Gurjunene-beta
Calculated Properties
- Solubility (ALOGPS)
- 2.40e-03 g/l
- LogS (ALOGPS)
- -4.93
- LogP (ALOGPS)
- 3.75
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 0.0
- Refractivity
- 64.69539999999999
- Polarizability
- 26.049914693736717
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Sesquiterpenoids
- Direct Parent Name
- 5,10-cycloaromadendrane sesquiterpenoids
- Alternative Parent Names
- ["Branched unsaturated hydrocarbons", "Cyclic olefins", "Guaianes", "Polycyclic hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["sesquiterpenoid"]
- Substituent Names
- ["5,10-cycloaromadendrane sesquiterpenoid", "Aliphatic homopolycyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Guaiane sesquiterpenoid", "Hydrocarbon", "Olefin", "Polycyclic hydrocarbon", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (51.02292522,2.575802176);(55.05422362,1.565662383);(67.05422362,5.372681434);(68.06204822,2.794263114);(78.04639902,1.757700275);(79.05422362,2.620115329);(80.06204822,4.174629307);(81.06987282,4.579371241);(82.07769742,1.894617442);(95.08552202,2.489387994);(107.085522,2.050350695);(108.0933466,1.555252523);(121.1011712,2.703264074);(122.1089958,2.886546661);(123.1168204,2.508009997);(135.1168204,1.90770747);(147.1168204,2.935848298);(148.124645,2.527280863);(149.1324696,2.708205134);(150.1402942,1.834327064);(160.124645,2.797554413);(161.1324696,6.225899058);(162.1402942,5.265280559);(163.1481188,3.296996156);(164.1559434,2.423640211);(174.1402942,2.871112968);(175.1481188,5.908061576);(176.1559434,4.813028749);(177.163768,2.764772182);(188.1559434,1.76815972);(189.163768,8.424470935) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.3953528627);(43.05477522,0.1498393365);(53.03912516,0.6862475181);(55.05477522,1.052633778);(57.07042529,0.4487071708);(59.08607535,0.2402885511);(69.07042529,0.3666977914);(79.05477522,0.296459341);(81.07042529,0.363266252);(83.08607535,0.5662830566);(95.08607535,0.2468667307);(97.10172542,0.4740320709);(107.0860754,0.2480168841);(109.1017254,0.4839503007);(121.1017254,0.325117418);(123.1173755,0.7102618234);(125.1330255,0.3474866021);(135.1173755,0.2540780314);(137.1330255,0.359230115);(147.1173755,0.5817565282);(149.1330255,1.147427877);(151.1486756,1.083170132);(153.1643257,0.4646681524);(161.1330255,1.325543281);(163.1486756,2.013938755);(165.1643257,1.849220282);(175.1486756,0.5959564236);(177.1643257,1.127821773);(179.1799757,0.9275939325);(189.1643257,2.336927685);(205.1956258,78.53115955) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,0.8663973168);(53.03912516,2.085496703);(55.05477522,2.151826921);(57.07042529,0.7055023627);(59.08607535,0.7469547484);(69.07042529,1.392525883);(79.05477522,1.263447894);(81.07042529,1.374410368);(83.08607535,1.767467636);(93.07042529,0.416199069);(95.08607535,0.893333123);(97.10172542,1.326493319);(107.0860754,0.8881902248);(109.1017254,1.437517493);(121.1017254,1.000593414);(123.1173755,1.998900688);(125.1330255,1.14484654);(135.1173755,0.9243668284);(137.1330255,1.326808456);(147.1173755,1.706201488);(149.1330255,3.254405891);(151.1486756,2.12889594);(153.1643257,0.7099848819);(161.1330255,4.346929071);(163.1486756,6.709877666);(165.1643257,3.270607002);(175.1486756,1.663266889);(177.1643257,2.148589867);(179.1799757,1.565825303);(189.1643257,4.673691826);(205.1956258,44.11044519) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,4.204627043);(43.05477522,1.385685368);(51.0234751,2.232121552);(53.03912516,7.545536151);(55.05477522,6.772196876);(57.07042529,3.634944473);(59.08607535,2.174743901);(65.03912516,1.84633985);(67.05477522,1.773676084);(69.07042529,3.267856797);(79.05477522,3.586325921);(81.07042529,2.324492451);(83.08607535,3.084238934);(85.10172542,1.129355769);(95.08607535,2.060390818);(97.10172542,1.534941214);(107.0860754,1.408364755);(121.1017254,1.147990541);(135.1173755,1.168733313);(137.1330255,1.909769172);(147.1173755,2.923993038);(149.1330255,1.779266129);(151.1486756,3.71753709);(153.1643257,2.363482461);(161.1330255,4.564641665);(163.1486756,4.942309733);(165.1643257,3.420211372);(175.1486756,3.755851406);(177.1643257,5.431415351);(179.1799757,3.84060812);(189.1643257,9.068352652) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0034377536);(27.0234751,0.1136683202);(29.03912516,0.0057141073);(39.0234751,0.1147830286);(41.03912516,0.0190646333);(43.05477522,0.0040213366);(51.0234751,0.0061594911);(53.03912516,0.0806026853);(55.05477522,0.0164276835);(67.05477522,0.042195191);(69.07042529,0.0072917254);(79.05477522,0.0419791449);(81.07042529,0.0233535235);(95.08607535,0.0160987786);(107.0860754,0.0160566327);(121.1017254,0.0185220769);(123.1173755,0.0421602847);(125.1330255,0.0072447826);(135.1173755,0.0419449128);(145.1017254,0.0038561373);(147.1173755,0.0224452087);(149.1330255,0.084115673);(151.1486756,0.0185550209);(159.1173755,0.0987575398);(161.1330255,0.7131564235);(163.1486756,0.5832120172);(173.1330255,0.0299333516);(175.1486756,0.2500702653);(177.1643257,0.1369342898);(187.1486756,1.406546038);(203.1799757,96.03169194) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (39.0234751,0.2472424894);(41.03912516,0.0649067396);(51.0234751,0.0672588231);(53.03912516,0.2756252167);(57.07042529,0.064526902);(67.05477522,0.2581501342);(77.03912516,0.0701191433);(79.05477522,0.256041781);(81.07042529,0.1179912883);(83.08607535,0.064526902);(95.08607535,0.0807422439);(97.10172542,0.064526902);(105.0704253,0.0621607753);(107.0860754,0.0832924908);(109.1017254,0.064526902);(119.0860754,0.0914105276);(121.1017254,0.1519637784);(123.1173755,0.2562048676);(133.1017254,0.0702554241);(135.1173755,0.2553493421);(145.1017254,0.0821126547);(147.1173755,0.1573019899);(149.1330255,0.3472529869);(159.1173755,1.174357916);(161.1330255,3.22821736);(163.1486756,2.66587573);(173.1330255,0.4877074146);(175.1486756,0.9730592365);(177.1643257,0.6597110806);(187.1486756,2.339939895);(203.1799757,85.21764106) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,3.208379755);(41.03912516,1.234081181);(51.0234751,1.012427245);(53.03912516,1.667894934);(67.05477522,2.750225934);(79.05477522,2.36644893);(81.07042529,2.916056973);(83.08607535,0.7669555077);(91.05477522,0.9039515641);(93.07042529,1.264713505);(95.08607535,2.71685672);(97.10172542,0.7669555077);(105.0704253,1.847066335);(107.0860754,2.441793908);(109.1017254,0.7669555077);(119.0860754,1.58141703);(121.1017254,2.099877671);(123.1173755,2.13324783);(135.1173755,1.484003239);(145.1017254,1.283742096);(147.1173755,2.743281751);(149.1330255,2.676275348);(159.1173755,4.625199991);(161.1330255,5.706728221);(163.1486756,1.988371938);(171.1173755,3.405106092);(173.1330255,5.284634506);(175.1486756,8.55694028);(177.1643257,2.942292479);(187.1486756,20.49900444);(203.1799757,6.359113577) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (67.05423,5.59);(67.05423,5.59);(67.05423,5.59);(79.05423,4.27);(79.05423,4.27);(79.05423,4.27);(79.05423,4.27);(81.06988,14.07);(81.06988,14.07);(81.06988,14.07);(81.06988,14.07);(81.06988,14.07);(81.06988,14.07);(109.10118,6.0);(109.10118,6.0);(109.10118,6.0);(121.10118,4.09);(121.10118,4.09);(121.10118,4.09);(121.10118,4.09);(121.10118,4.09);(123.11683,5.46);(123.11683,5.46);(123.11683,5.46);(123.11683,5.46);(123.11683,5.46);(151.14813,4.9);(151.14813,4.9);(151.14813,4.9);(151.14813,4.9);(151.14813,4.9);(151.14813,4.9);(163.14813,3.88);(163.14813,3.88);(163.14813,3.88);(163.14813,3.88);(163.14813,3.88);(163.14813,3.88);(163.14813,3.88);(163.14813,3.88);(163.14813,3.88);(163.14813,3.88);(163.14813,3.88);(163.14813,3.88);(163.14813,3.88);(163.14813,3.88);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (53.03858,25.56);(55.05423,25.88);(55.05423,25.88);(57.06988,15.36);(57.06988,15.36);(67.05423,32.14);(67.05423,32.14);(67.05423,32.14);(79.05423,20.41);(79.05423,20.41);(79.05423,20.41);(79.05423,20.41);(81.06988,86.9);(81.06988,86.9);(81.06988,86.9);(81.06988,86.9);(81.06988,86.9);(81.06988,86.9);(83.08553,14.94);(83.08553,14.94);(83.08553,14.94);(83.08553,14.94);(83.08553,14.94);(83.08553,14.94);(93.06988,14.28);(93.06988,14.28);(93.06988,14.28);(95.08553,27.6);(95.08553,27.6);(105.06988,20.56);(105.06988,20.56);(105.06988,20.56);(105.06988,20.56);(107.08553,27.51);(107.08553,27.51);(107.08553,27.51);(107.08553,27.51);(107.08553,27.51);(107.08553,27.51);(109.10118,63.18);(109.10118,63.18);(109.10118,63.18);(111.11683,18.4);(111.11683,18.4);(121.10118,39.82);(121.10118,39.82);(121.10118,39.82);(121.10118,39.82);(121.10118,39.82);(161.13248,38.34);(161.13248,38.34);(161.13248,38.34);(161.13248,38.34);(161.13248,38.34);(161.13248,38.34);(161.13248,38.34);(161.13248,38.34);(161.13248,38.34);(161.13248,38.34);(161.13248,38.34);(161.13248,38.34);(161.13248,38.34);(161.13248,38.34);(161.13248,38.34);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(163.14813,27.18);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0);(205.19508,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,45.43);(43.05423,45.54);(53.03858,28.2);(55.05423,23.2);(55.05423,23.2);(67.05423,26.08);(67.05423,26.08);(67.05423,26.08);(79.05423,61.82);(79.05423,61.82);(79.05423,61.82);(79.05423,61.82);(81.06988,100.0);(81.06988,100.0);(81.06988,100.0);(81.06988,100.0);(81.06988,100.0);(81.06988,100.0);(83.08553,39.78);(83.08553,39.78);(83.08553,39.78);(83.08553,39.78);(83.08553,39.78);(83.08553,39.78);(93.06988,19.81);(93.06988,19.81);(93.06988,19.81);(95.08553,23.96);(95.08553,23.96);(105.06988,22.94);(105.06988,22.94);(105.06988,22.94);(105.06988,22.94);(107.08553,45.34);(107.08553,45.34);(107.08553,45.34);(107.08553,45.34);(107.08553,45.34);(107.08553,45.34);(109.10118,29.98);(109.10118,29.98);(109.10118,29.98);(121.10118,20.72);(121.10118,20.72);(121.10118,20.72);(121.10118,20.72);(121.10118,20.72);(147.11683,53.15);(147.11683,53.15);(147.11683,53.15);(147.11683,53.15);(147.11683,53.15);(147.11683,53.15);(149.13248,36.07);(149.13248,36.07);(149.13248,36.07);(149.13248,36.07);(159.11683,20.26);(159.11683,20.26);(161.13248,51.62);(161.13248,51.62);(161.13248,51.62);(161.13248,51.62);(161.13248,51.62);(161.13248,51.62);(161.13248,51.62);(161.13248,51.62);(161.13248,51.62);(161.13248,51.62);(161.13248,51.62);(161.13248,51.62);(161.13248,51.62);(161.13248,51.62);(161.13248,51.62);(163.14813,19.13);(163.14813,19.13);(163.14813,19.13);(163.14813,19.13);(163.14813,19.13);(163.14813,19.13);(163.14813,19.13);(163.14813,19.13);(163.14813,19.13);(163.14813,19.13);(163.14813,19.13);(163.14813,19.13);(163.14813,19.13);(163.14813,19.13);(175.14813,14.5);(175.14813,14.5);(175.14813,14.5);(175.14813,14.5);(175.14813,14.5);(203.17943,47.22);(203.17943,47.22);(203.17943,47.22);(203.17943,47.22);(203.17943,47.22);(203.17943,47.22);(203.17943,47.22);(203.17943,47.22);(203.17943,47.22);(203.17943,47.22);(203.17943,47.22) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0);(203.18052,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(203.18052,13.18);(203.18052,13.18);(203.18052,13.18);(203.18052,13.18);(203.18052,13.18);(203.18052,13.18);(203.18052,13.18);(203.18052,13.18);(203.18052,13.18);(203.18052,13.18) |
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