Gurjunene-gamma
precursor
Showing entry for Gurjunene-gamma
Identification
- PhytoHub ID
- PHUB000126
- Name
- Gurjunene-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
- (3aR,4R,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene
- InChI Key
- DUYRYUZIBGFLDD-ZXCYLUJYSA-N
- InChI Identifier
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3/t11-,12?,13-,14-/m1/s1
- SMILES
CC1CC[C@@H]2[C@H](C)CC[C@H](C=C12)C(C)=C
- Structure
Structure for Gurjunene-gamma
Calculated Properties
- Solubility (ALOGPS)
- 5.51e-03 g/l
- LogS (ALOGPS)
- -4.57
- LogP (ALOGPS)
- 5.73
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 67.5259
- Polarizability
- 26.092073644402593
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- 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
- Sesquiterpenoids
- Alternative Parent Names
- ["Branched unsaturated hydrocarbons", "Cyclic olefins", "Polycyclic hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic homopolycyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Hydrocarbon", "Olefin", "Polycyclic hydrocarbon", "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 | (39.02292522,2.151664429);(41.03857442,5.192888148);(55.05422362,2.124927577);(81.06987282,2.408456326);(93.06987282,3.137255895);(94.07769742,1.740249024);(95.08552202,1.638677789);(107.085522,1.116059406);(121.1011712,3.359284421);(122.1089958,1.389921823);(123.1168204,2.461421845);(135.1168204,2.599306523);(136.124645,1.505352056);(137.1324696,2.009330488);(146.1089958,2.260882089);(147.1168204,7.074413986);(148.124645,4.670717505);(149.1324696,2.917468724);(160.124645,1.958042843);(161.1324696,7.036052688);(162.1402942,4.678432316);(163.1481188,2.594736538);(174.1402942,3.304776838);(175.1481188,7.179120378);(176.1515304,1.06517574);(176.1559434,5.598525163);(177.163768,2.483202459);(188.1559434,2.24970244);(189.163768,9.314699339);(190.167181,1.489097258);(203.1794172,1.290157946) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.05477522,0.2773787388);(57.07042529,0.538152031);(67.05477522,0.2517878855);(69.07042529,0.331880852);(79.05477522,0.1835932806);(81.07042529,0.2385663223);(83.08607535,1.067300279);(93.07042529,0.3850500353);(95.08607535,0.6011785103);(97.10172542,0.6095655653);(109.1017254,0.2266400228);(111.1173755,0.4369278486);(121.1017254,0.551281248);(123.1173755,0.8961021276);(125.1330255,0.4180561671);(135.1173755,0.4238410644);(137.1330255,0.63389382);(139.1486756,0.4652028917);(147.1173755,0.9031393014);(149.1330255,1.539309653);(151.1486756,0.4441062536);(153.1643257,0.2501054574);(155.1799757,0.2501054574);(161.1330255,3.07953566);(163.1486756,3.239485817);(165.1643257,5.914953011);(175.1486756,0.7580306023);(177.1643257,1.234548642);(179.1799757,0.7411766788);(189.1643257,2.450281835);(205.1956258,70.65882294) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.593935404);(53.03912516,0.7088150674);(55.05477522,1.033487102);(57.07042529,1.672667524);(67.05477522,0.9488929353);(69.07042529,1.0874064);(81.07042529,0.7951599316);(83.08607535,1.584968515);(93.07042529,1.235874127);(95.08607535,1.794850491);(105.0704253,1.475368042);(109.1017254,0.6752316768);(111.1173755,1.009263459);(119.0860754,1.556451055);(121.1017254,1.569226886);(123.1173755,2.442005013);(133.1017254,1.415590877);(135.1173755,1.316548608);(137.1330255,1.820731279);(147.1173755,2.568068144);(149.1330255,3.624644068);(153.1643257,0.7986638011);(155.1799757,0.7986638011);(161.1330255,10.24349163);(163.1486756,7.064712565);(165.1643257,7.052911097);(175.1486756,1.440167842);(177.1643257,1.872019123);(179.1799757,1.273225537);(189.1643257,4.002946606);(205.1956258,33.5240114) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,3.041055384);(51.0234751,3.976054102);(53.03912516,5.035337589);(55.05477522,3.319230509);(57.07042529,2.562635437);(67.05477522,5.394347271);(79.05477522,1.274285925);(81.07042529,2.666659735);(83.08607535,2.193894237);(91.05477522,2.517564805);(93.07042529,2.599363236);(95.08607535,1.916181402);(105.0704253,1.614231252);(121.1017254,2.789700706);(123.1173755,2.986260206);(133.1017254,2.067308712);(135.1173755,3.667599518);(137.1330255,2.828545926);(139.1486756,2.069046316);(147.1173755,4.797701971);(149.1330255,5.210942093);(151.1486756,2.006604693);(153.1643257,2.405472143);(155.1799757,2.405472143);(161.1330255,2.864617233);(163.1486756,2.682975579);(165.1643257,1.691066216);(175.1486756,4.048826387);(177.1643257,5.261979388);(179.1799757,2.367416807);(189.1643257,9.737623079) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0045654075);(27.0234751,0.0199205146);(29.03912516,0.005763045);(41.03912516,0.0056129155);(55.05477522,0.0418859912);(57.07042529,0.0084952972);(67.05477522,0.0423381654);(69.07042529,0.0072639063);(81.07042529,0.0256056602);(83.08607535,0.0059648599);(93.07042529,0.0289952507);(95.08607535,0.0128981097);(97.10172542,0.0046977251);(109.1017254,0.0256218062);(119.0860754,0.0046850826);(121.1017254,0.058627342);(123.1173755,0.0227174861);(125.1330255,0.0053155834);(135.1173755,0.0720435189);(137.1330255,0.0265909686);(145.1017254,0.0114275452);(147.1173755,0.1057741454);(149.1330255,0.019968982);(159.1173755,0.0133651899);(161.1330255,0.1400747741);(163.1486756,0.2089585379);(173.1330255,0.0346895556);(175.1486756,0.2905843994);(177.1643257,0.1263284861);(187.1486756,1.492281036);(203.1799757,97.12693871) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (55.05477522,0.1555020465);(57.07042529,0.0828714874);(65.03912516,0.0717813354);(67.05477522,0.2567962106);(77.03912516,0.1080803517);(81.07042529,0.1951548012);(83.08607535,0.11232151);(91.05477522,0.1457898068);(93.07042529,0.1658888182);(95.08607535,0.1777425254);(97.10172542,0.0657154945);(109.1017254,0.1952249981);(111.1173755,0.0640356008);(119.0860754,0.2542384592);(121.1017254,0.2973928802);(123.1173755,0.1953208704);(125.1330255,0.1080560824);(133.1017254,0.1786226157);(135.1173755,0.3896805695);(137.1330255,0.166449432);(145.1017254,0.1539054519);(147.1173755,0.4645232372);(149.1330255,0.1043613005);(159.1173755,0.942487839);(161.1330255,1.805832354);(163.1486756,1.94581221);(173.1330255,0.535927075);(175.1486756,1.039040855);(177.1643257,0.7180075995);(187.1486756,3.221973721);(203.1799757,85.68146246) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (53.03912516,0.9196178067);(55.05477522,2.776019947);(57.07042529,0.8976445748);(65.03912516,1.493946286);(67.05477522,1.814332029);(79.05477522,1.275005347);(81.07042529,3.1440654);(83.08607535,1.454462058);(91.05477522,1.657949516);(93.07042529,4.27331443);(95.08607535,1.864314269);(109.1017254,2.783763623);(119.0860754,2.443826058);(121.1017254,3.512195404);(123.1173755,1.36418753);(131.0860754,1.031704219);(133.1017254,1.070331649);(135.1173755,1.659092557);(137.1330255,0.9438618096);(145.1017254,1.776844716);(147.1173755,4.907653692);(149.1330255,0.9696662318);(159.1173755,5.112420252);(161.1330255,5.365319178);(163.1486756,2.446094361);(171.1173755,4.246093345);(173.1330255,4.953750818);(175.1486756,8.03138967);(177.1643257,2.08515291);(187.1486756,18.766285);(203.1799757,4.959695312) |
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