Elemene-gamma
precursor
Showing entry for Elemene-gamma
Identification
- PhytoHub ID
- PHUB000117
- Name
- Elemene-gamma
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 204.357
- Monoisotopic Mass
- 204.187800773
- Chemical Formula
- C15H24
- IUPAC Name
- (1S,2S)-1-ethenyl-1-methyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane
- InChI Key
- BQSLMQNYHVFRDT-LSDHHAIUSA-N
- InChI Identifier
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15+/m0/s1
- SMILES
CC(C)=C1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C
- Structure
Structure for Elemene-gamma
Calculated Properties
- Solubility (ALOGPS)
- 9.10e-03 g/l
- LogS (ALOGPS)
- -4.35
- LogP (ALOGPS)
- 5.09
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 0.0
- Refractivity
- 69.03209999999999
- Polarizability
- 25.822250239104463
- 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
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 132656
- PubChem
- 6432312
- MetaboLights
- MTBLC132656
- FooDB (Compounds)
- FDB004787
- PeakForestCompound
- 000109
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
- Sesquiterpenoids
- Alternative Parent Names
- ["Branched unsaturated hydrocarbons", "Cyclic olefins", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Hydrocarbon", "Olefin", "Sesquiterpenoid", "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 | (27.02292522,2.414649988);(41.03857442,3.004110884);(53.03857442,3.711422527);(54.04639902,1.457138439);(79.05422362,1.654686436);(80.06204822,1.852213278);(81.06987282,10.39823449);(82.07769742,3.389001922);(83.08552202,2.713971785);(95.08552202,2.568143732);(107.085522,3.426587709);(119.085522,1.60337978);(120.0933466,1.80070988);(121.1011712,6.196371631);(122.1089958,3.354023406);(123.1168204,2.441191604);(133.1011712,1.910775531);(135.1168204,4.748964014);(136.124645,1.827473981);(147.1168204,1.38935462);(149.1324696,4.732001498);(161.1324696,4.430347066);(162.1402942,1.712489108);(163.1481188,4.135916306);(175.1481188,1.78897853);(176.1559434,1.41130844);(177.163768,1.687238429);(188.1559434,2.209430691);(189.163768,12.4546304);(190.167181,1.991063298);(203.1794172,1.584190593) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.2499764641);(43.05477522,0.3254140495);(53.03912516,0.4964628266);(55.05477522,0.5008760392);(57.07042529,0.2471499705);(67.05477522,0.6834101633);(69.07042529,0.777455819);(81.07042529,1.032129346);(83.08607535,2.863854606);(93.07042529,0.3203035928);(95.08607535,0.4795739203);(97.10172542,0.6047773383);(107.0860754,0.5254363365);(109.1017254,0.7092485881);(121.1017254,0.9937532714);(123.1173755,2.870168552);(133.1017254,0.6113052372);(135.1173755,1.701517556);(137.1330255,2.516365003);(139.1486756,0.507698162);(147.1173755,0.4482252675);(149.1330255,1.219648225);(151.1486756,0.3750635867);(161.1330255,8.723933319);(163.1486756,6.092730978);(165.1643257,5.449656479);(175.1486756,0.7555578041);(177.1643257,0.8859920731);(179.1799757,1.005801975);(189.1643257,7.639380563);(205.1956258,48.38713289) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.062525324);(51.0234751,1.628086971);(53.03912516,3.445483915);(55.05477522,2.838702702);(67.05477522,3.154857747);(69.07042529,1.739157977);(79.05477522,1.194087536);(81.07042529,3.224808113);(83.08607535,4.519431762);(93.07042529,1.733371041);(95.08607535,1.50598808);(97.10172542,1.071223471);(107.0860754,2.183997498);(109.1017254,1.338844561);(119.0860754,1.257550063);(121.1017254,2.55212962);(123.1173755,4.523475699);(133.1017254,0.7781325099);(135.1173755,3.740025259);(137.1330255,3.906226962);(147.1173755,1.645377462);(149.1330255,6.083978653);(151.1486756,1.711590047);(161.1330255,8.057946933);(163.1486756,5.669505829);(165.1643257,8.135319737);(175.1486756,1.26387992);(177.1643257,0.9356191554);(179.1799757,0.8080279391);(189.1643257,7.384080358);(205.1956258,10.90656716) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,1.00364181);(51.0234751,7.571834417);(53.03912516,10.89447192);(55.05477522,4.696294228);(57.07042529,1.458388778);(59.08607535,1.074590157);(65.03912516,0.61071882);(67.05477522,14.76740532);(69.07042529,4.92953129);(77.03912516,0.7354659302);(79.05477522,3.820613569);(81.07042529,7.172255488);(83.08607535,3.591193051);(93.07042529,5.048981305);(95.08607535,2.238795771);(97.10172542,0.9632533113);(105.0704253,0.7205050031);(107.0860754,2.341034134);(109.1017254,0.7309618172);(117.0704253,0.9760900529);(119.0860754,2.210544523);(121.1017254,3.666660746);(123.1173755,1.997280721);(133.1017254,2.64749939);(135.1173755,2.191322147);(137.1330255,1.422740331);(139.1486756,1.82973789);(147.1173755,1.199353216);(149.1330255,1.628370671);(163.1486756,0.8910264708);(189.1643257,4.969437725) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0743321535);(27.0234751,0.1107517954);(41.03912516,0.0236337555);(53.03912516,0.1049094533);(55.05477522,0.0778346131);(67.05477522,0.1892543917);(69.07042529,0.0260425503);(81.07042529,0.2448899767);(83.08607535,0.0277063888);(95.08607535,0.1888339185);(97.10172542,0.0260425503);(107.0860754,0.1882913454);(109.1017254,0.0260425503);(119.0860754,0.022846507);(121.1017254,0.2461935826);(123.1173755,0.0277063888);(133.1017254,0.058254772);(135.1173755,0.753987252);(137.1330255,0.1041702011);(145.1017254,0.0244333146);(147.1173755,0.0555347393);(149.1330255,0.1044260588);(151.1486756,0.0389173065);(159.1173755,0.2006956837);(161.1330255,0.2736144616);(163.1486756,0.4302838133);(173.1330255,0.0302296574);(175.1486756,0.2537569115);(177.1643257,0.3697555839);(187.1486756,2.661106254);(203.1799757,93.03552207) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.9410232847);(41.03912516,0.1567478194);(51.0234751,0.1209731484);(53.03912516,0.3649315468);(55.05477522,0.1806439713);(67.05477522,0.3594774932);(79.05477522,0.2063785667);(81.07042529,0.5748871146);(83.08607535,0.1718465426);(95.08607535,0.3593189408);(105.0704253,0.070946059);(107.0860754,0.3585947561);(119.0860754,0.2085099172);(121.1017254,0.5932398839);(123.1173755,0.1718465426);(131.0860754,0.0736786679);(133.1017254,0.2805578339);(135.1173755,1.452533932);(137.1330255,0.1147334354);(145.1017254,0.1057771238);(147.1173755,0.6150176606);(149.1330255,0.3643395287);(151.1486756,0.0903219856);(159.1173755,1.240728777);(161.1330255,3.937741542);(163.1486756,6.012217387);(173.1330255,0.2379358041);(175.1486756,0.5680186239);(177.1643257,1.515666033);(187.1486756,3.133170097);(203.1799757,75.41819598) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (51.0234751,0.7081699847);(53.03912516,1.234931488);(55.05477522,0.6580266432);(65.03912516,0.782425289);(67.05477522,1.329394137);(79.05477522,1.804232762);(81.07042529,2.946134055);(83.08607535,0.6723798419);(93.07042529,0.7668176202);(95.08607535,1.280601878);(105.0704253,1.133901496);(107.0860754,0.9889698295);(119.0860754,2.716214283);(121.1017254,3.49159533);(123.1173755,0.6723798419);(131.0860754,0.6786456357);(133.1017254,2.220163104);(135.1173755,4.707874447);(137.1330255,0.8868812297);(145.1017254,2.121326438);(147.1173755,7.099436431);(149.1330255,1.023154643);(159.1173755,3.142495205);(161.1330255,8.090219318);(163.1486756,4.818567357);(171.1173755,5.128481609);(173.1330255,1.92968365);(175.1486756,3.099562176);(177.1643257,2.437580166);(187.1486756,23.64060687);(203.1799757,7.789147237) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (81.06988,15.63);(81.06988,15.63);(81.06988,15.63);(81.06988,15.63);(119.08553,12.7);(119.08553,12.7);(119.08553,12.7);(119.08553,12.7);(119.08553,12.7);(121.10118,100.0);(121.10118,100.0);(121.10118,100.0);(121.10118,100.0);(121.10118,100.0);(123.11683,36.62);(123.11683,36.62);(123.11683,36.62);(123.11683,36.62);(123.11683,36.62);(133.10118,41.92);(133.10118,41.92);(133.10118,41.92);(133.10118,41.92);(133.10118,41.92);(133.10118,41.92);(133.10118,41.92);(135.11683,70.12);(135.11683,70.12);(135.11683,70.12);(135.11683,70.12);(135.11683,70.12);(135.11683,70.12);(135.11683,70.12);(137.13248,56.51);(137.13248,56.51);(137.13248,56.51);(137.13248,56.51);(137.13248,56.51);(137.13248,56.51);(147.11683,13.06);(147.11683,13.06);(147.11683,13.06);(147.11683,13.06);(147.11683,13.06);(147.11683,13.06);(147.11683,13.06);(147.11683,13.06);(149.13248,12.43);(149.13248,12.43);(149.13248,12.43);(149.13248,12.43);(149.13248,12.43);(149.13248,12.43);(161.13248,31.65);(161.13248,31.65);(161.13248,31.65);(161.13248,31.65);(161.13248,31.65);(161.13248,31.65);(161.13248,31.65);(161.13248,31.65);(161.13248,31.65);(161.13248,31.65);(161.13248,31.65);(163.14813,65.33);(163.14813,65.33);(163.14813,65.33);(163.14813,65.33);(163.14813,65.33);(163.14813,65.33);(163.14813,65.33);(163.14813,65.33);(163.14813,65.33);(163.14813,65.33);(163.14813,65.33);(163.14813,65.33);(177.16378,10.88);(177.16378,10.88);(177.16378,10.88);(177.16378,10.88);(177.16378,10.88);(177.16378,10.88);(177.16378,10.88);(205.19508,35.77);(205.19508,35.77);(205.19508,35.77);(205.19508,35.77);(205.19508,35.77);(205.19508,35.77);(205.19508,35.77) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (55.05423,56.55);(55.05423,56.55);(65.03858,20.86);(65.03858,20.86);(67.05423,26.49);(67.05423,26.49);(69.06988,32.11);(77.03858,28.5);(79.05423,75.85);(79.05423,75.85);(81.06988,100.0);(81.06988,100.0);(81.06988,100.0);(81.06988,100.0);(83.08553,56.55);(83.08553,56.55);(83.08553,56.55);(91.05423,35.08);(91.05423,35.08);(91.05423,35.08);(91.05423,35.08);(93.06988,60.81);(93.06988,60.81);(93.06988,60.81);(93.06988,60.81);(95.08553,54.49);(95.08553,54.49);(95.08553,54.49);(95.08553,54.49);(95.08553,54.49);(97.10118,22.37);(97.10118,22.37);(97.10118,22.37);(97.10118,22.37);(105.06988,32.42);(105.06988,32.42);(105.06988,32.42);(105.06988,32.42);(105.06988,32.42);(105.06988,32.42);(107.08553,25.84);(107.08553,25.84);(107.08553,25.84);(107.08553,25.84);(107.08553,25.84);(107.08553,25.84);(107.08553,25.84);(109.10118,23.14);(109.10118,23.14);(109.10118,23.14);(109.10118,23.14);(109.10118,23.14);(109.10118,23.14);(109.10118,23.14);(109.10118,23.14);(119.08553,33.3);(119.08553,33.3);(119.08553,33.3);(119.08553,33.3);(119.08553,33.3);(121.10118,35.7);(121.10118,35.7);(121.10118,35.7);(121.10118,35.7);(121.10118,35.7);(123.11683,41.51);(123.11683,41.51);(123.11683,41.51);(123.11683,41.51);(123.11683,41.51);(133.10118,49.89);(133.10118,49.89);(133.10118,49.89);(133.10118,49.89);(133.10118,49.89);(133.10118,49.89);(133.10118,49.89);(135.11683,45.25);(135.11683,45.25);(135.11683,45.25);(135.11683,45.25);(135.11683,45.25);(135.11683,45.25);(135.11683,45.25);(137.13248,49.69);(137.13248,49.69);(137.13248,49.69);(137.13248,49.69);(137.13248,49.69);(137.13248,49.69);(149.13248,24.22);(149.13248,24.22);(149.13248,24.22);(149.13248,24.22);(149.13248,24.22);(149.13248,24.22);(161.13248,23.55);(161.13248,23.55);(161.13248,23.55);(161.13248,23.55);(161.13248,23.55);(161.13248,23.55);(161.13248,23.55);(161.13248,23.55);(161.13248,23.55);(161.13248,23.55);(161.13248,23.55);(163.14813,35.72);(163.14813,35.72);(163.14813,35.72);(163.14813,35.72);(163.14813,35.72);(163.14813,35.72);(163.14813,35.72);(163.14813,35.72);(163.14813,35.72);(163.14813,35.72);(163.14813,35.72);(163.14813,35.72);(165.16378,35.61);(165.16378,35.61);(165.16378,35.61);(165.16378,35.61);(165.16378,35.61);(165.16378,35.61);(165.16378,35.61);(165.16378,35.61);(205.19508,68.02);(205.19508,68.02);(205.19508,68.02);(205.19508,68.02);(205.19508,68.02);(205.19508,68.02);(205.19508,68.02) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,47.52);(43.05423,24.31);(55.05423,61.14);(55.05423,61.14);(65.03858,51.61);(65.03858,51.61);(67.05423,68.22);(67.05423,68.22);(69.06988,52.89);(77.03858,51.22);(79.05423,100.0);(79.05423,100.0);(81.06988,91.8);(81.06988,91.8);(81.06988,91.8);(81.06988,91.8);(83.08553,28.97);(83.08553,28.97);(83.08553,28.97);(91.05423,82.94);(91.05423,82.94);(91.05423,82.94);(91.05423,82.94);(93.06988,68.35);(93.06988,68.35);(93.06988,68.35);(93.06988,68.35);(95.08553,29.19);(95.08553,29.19);(95.08553,29.19);(95.08553,29.19);(95.08553,29.19);(103.05423,28.5);(103.05423,28.5);(105.06988,57.74);(105.06988,57.74);(105.06988,57.74);(105.06988,57.74);(105.06988,57.74);(105.06988,57.74);(107.08553,22.22);(107.08553,22.22);(107.08553,22.22);(107.08553,22.22);(107.08553,22.22);(107.08553,22.22);(107.08553,22.22);(117.06988,34.39);(117.06988,34.39);(117.06988,34.39);(117.06988,34.39);(117.06988,34.39);(117.06988,34.39);(117.06988,34.39);(117.06988,34.39);(119.08553,29.06);(119.08553,29.06);(119.08553,29.06);(119.08553,29.06);(119.08553,29.06);(121.10118,24.58);(121.10118,24.58);(121.10118,24.58);(121.10118,24.58);(121.10118,24.58);(131.08553,24.03);(131.08553,24.03);(131.08553,24.03);(131.08553,24.03);(131.08553,24.03);(133.10118,40.15);(133.10118,40.15);(133.10118,40.15);(133.10118,40.15);(133.10118,40.15);(133.10118,40.15);(133.10118,40.15);(135.11683,29.17);(135.11683,29.17);(135.11683,29.17);(135.11683,29.17);(135.11683,29.17);(135.11683,29.17);(135.11683,29.17);(189.16378,27.16);(189.16378,27.16);(189.16378,27.16);(189.16378,27.16);(189.16378,27.16);(189.16378,27.16);(189.16378,27.16);(189.16378,27.16);(189.16378,27.16);(189.16378,27.16);(189.16378,27.16);(189.16378,27.16);(203.17943,28.01) | |
| 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) | |
| 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) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (133.10227,12.51);(133.10227,12.51);(133.10227,12.51);(133.10227,12.51);(135.11792,23.72);(135.11792,23.72);(135.11792,23.72);(135.11792,23.72);(137.13357,15.23);(137.13357,15.23);(137.13357,15.23);(157.10227,51.72);(157.10227,51.72);(157.10227,51.72);(159.11792,33.55);(159.11792,33.55);(159.11792,33.55);(159.11792,33.55);(161.13357,29.77);(161.13357,29.77);(161.13357,29.77);(161.13357,29.77);(161.13357,29.77);(161.13357,29.77);(161.13357,29.77);(171.11792,25.67);(171.11792,25.67);(171.11792,25.67);(173.13357,22.16);(173.13357,22.16);(173.13357,22.16);(173.13357,22.16);(187.14922,63.79);(187.14922,63.79);(187.14922,63.79);(187.14922,63.79);(187.14922,63.79);(187.14922,63.79);(187.14922,63.79);(187.14922,63.79);(187.14922,63.79);(201.16487,44.69);(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) |
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