Gurjunene-alpha
precursor
Showing entry for Gurjunene-alpha
Identification
- PhytoHub ID
- PHUB000124
- Name
- Gurjunene-alpha
- 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,7bS)-1,1,4,7-tetramethyl-1H,1aH,2H,3H,4H,4aH,5H,6H,7bH-cyclopropa[e]azulene
- InChI Key
- SPCXZDDGSGTVAW-XIDUGBJDSA-N
- InChI Identifier
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1
- SMILES
C[C@@H]1CC[C@@H]2[C@H](C3=C(C)CC[C@H]13)C2(C)C
- Structure
Structure for Gurjunene-alpha
Calculated Properties
- Solubility (ALOGPS)
- 1.23e-02 g/l
- LogS (ALOGPS)
- -4.22
- LogP (ALOGPS)
- 4.45
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 0.0
- Refractivity
- 65.5013
- Polarizability
- 26.219109896104246
- 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
External Links
- ChEBI
- 61699
- PubChem
- 15560276
- Chemistry Dashboard
- DTXSID0052126
- MetaboLights
- MTBLC61699
- PeakForestCompound
- 000116
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", "Polycyclic hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["carbotricyclic compound", "sesquiterpene"]
- Substituent Names
- ["5,10-cycloaromadendrane sesquiterpenoid", "Aliphatic homopolycyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "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 | (66.04639902,1.310788602);(67.05422362,3.032841722);(68.06204822,1.219769703);(79.05422362,3.053990433);(80.06204822,2.398553712);(81.06987282,2.187129284);(91.05422362,1.560380946);(95.08552202,1.498997363);(105.0698728,1.649960244);(107.085522,1.602139458);(119.085522,1.737705649);(121.1011712,1.885227814);(122.1089958,1.595006046);(123.1168204,2.131707548);(135.1168204,1.407271481);(146.1089958,2.148850585);(147.1168204,2.648852679);(148.124645,3.886863995);(149.1324696,4.25658467);(160.124645,4.028534945);(161.1324696,5.311680694);(162.1402942,8.229884281);(163.1481188,5.024545087);(164.1559434,1.459370474);(174.1402942,3.258846135);(175.1481188,7.616960004);(176.1559434,6.236694286);(177.163768,3.679207356);(188.1559434,2.38786709);(189.163768,9.961318487);(190.167181,1.592469226) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.2401415954);(43.05477522,0.1600191033);(53.03912516,0.931226712);(55.05477522,1.078314016);(57.07042529,0.7671870258);(59.08607535,0.3588405194);(69.07042529,0.3603483573);(79.05477522,0.2785425211);(81.07042529,0.3487008726);(83.08607535,0.549737908);(95.08607535,0.2431381912);(97.10172542,0.4638885562);(107.0860754,0.2447890483);(109.1017254,0.4854058834);(121.1017254,0.316088222);(123.1173755,0.689178401);(125.1330255,0.3378548634);(135.1173755,0.2514081003);(137.1330255,0.3493784003);(147.1173755,1.139098783);(149.1330255,1.520629664);(151.1486756,0.7980561648);(153.1643257,0.3877689951);(161.1330255,2.209689338);(163.1486756,2.375080454);(165.1643257,1.752497344);(175.1486756,0.9876024353);(177.1643257,1.284725703);(179.1799757,1.830086293);(189.1643257,1.655284495);(205.1956258,75.60529203) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,0.9863510457);(43.05477522,0.9802638807);(53.03912516,3.958601989);(55.05477522,2.25556442);(57.07042529,2.611096433);(59.08607535,1.11241575);(69.07042529,1.254561229);(79.05477522,1.026099088);(81.07042529,1.151674188);(83.08607535,1.515181101);(95.08607535,0.8089612511);(97.10172542,1.163969525);(107.0860754,0.8125924742);(109.1017254,1.317529832);(121.1017254,0.8449360845);(123.1173755,1.683879579);(125.1330255,0.9822933186);(135.1173755,0.8497173982);(137.1330255,1.146225353);(147.1173755,4.158128047);(149.1330255,3.238500568);(151.1486756,2.599217008);(153.1643257,1.288326974);(161.1330255,6.820108248);(163.1486756,5.618806802);(165.1643257,4.412039302);(175.1486756,1.525569282);(177.1643257,1.730823088);(179.1799757,4.037329621);(189.1643257,2.485134905);(205.1956258,35.62410221) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,3.94705871);(43.05477522,1.227910399);(51.0234751,3.333035258);(53.03912516,12.37877198);(55.05477522,5.371661762);(57.07042529,3.617680898);(59.08607535,1.025925906);(67.05477522,1.769568563);(69.07042529,3.7427124);(79.05477522,2.94808357);(81.07042529,1.85816467);(83.08607535,2.742223565);(85.10172542,1.154716267);(95.08607535,2.378681447);(97.10172542,1.310635145);(107.0860754,1.509110649);(109.1017254,1.745954817);(133.1017254,1.360426733);(135.1173755,2.435189081);(137.1330255,1.952654414);(147.1173755,1.839251658);(149.1330255,2.54865262);(151.1486756,2.77840046);(153.1643257,1.661661641);(161.1330255,3.999703785);(163.1486756,4.650514476);(165.1643257,2.909856335);(175.1486756,4.407324276);(177.1643257,4.80484579);(179.1799757,3.184220713);(189.1643257,9.405402015) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (27.0234751,0.1143320618);(29.03912516,0.0057474736);(39.0234751,0.0591922232);(41.03912516,0.0425751571);(43.05477522,0.0143832299);(53.03912516,0.0642963566);(55.05477522,0.0391933717);(57.07042529,0.0150541601);(67.05477522,0.0423813371);(69.07042529,0.0073343256);(79.05477522,0.0423227984);(81.07042529,0.0235183096);(83.08607535,0.0052068632);(95.08607535,0.0161513609);(107.0860754,0.0161592928);(121.1017254,0.018705177);(123.1173755,0.0422813235);(125.1330255,0.0072870869);(135.1173755,0.0421955979);(145.1017254,0.0051800445);(147.1173755,0.0809921257);(149.1330255,0.0428511456);(151.1486756,0.0173065285);(159.1173755,0.1001078567);(161.1330255,0.8290260794);(163.1486756,0.5638367471);(173.1330255,0.0332353537);(175.1486756,0.2427873245);(177.1643257,0.1741996305);(187.1486756,0.5098894248);(203.1799757,96.78227023) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (39.0234751,0.0734382643);(41.03912516,0.2515784751);(43.05477522,0.1012935338);(51.0234751,0.0890967179);(53.03912516,0.0886468152);(55.05477522,0.1613158337);(57.07042529,0.1185083208);(67.05477522,0.2583715958);(77.03912516,0.0696761666);(79.05477522,0.2546344134);(81.07042529,0.1195832033);(83.08607535,0.086000926);(95.08607535,0.0800734205);(107.0860754,0.0814830573);(119.0860754,0.0909715037);(121.1017254,0.1511497555);(123.1173755,0.2534870198);(133.1017254,0.0696761666);(135.1173755,0.2535977154);(145.1017254,0.1518365639);(147.1173755,0.1845894176);(149.1330255,0.2348156933);(151.1486756,0.1381672003);(159.1173755,1.328567977);(161.1330255,3.289281118);(163.1486756,2.91215927);(173.1330255,0.5715261948);(175.1486756,0.8631100681);(177.1643257,1.18729536);(187.1486756,2.015115439);(203.1799757,84.47095279) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.03912516,1.224213658);(43.05477522,0.6560807894);(51.0234751,1.199821788);(67.05477522,3.830971976);(69.07042529,0.8200296126);(79.05477522,2.861776028);(81.07042529,3.917097737);(83.08607535,0.6856372152);(91.05477522,0.8609325311);(93.07042529,1.312593862);(95.08607535,2.681659311);(97.10172542,0.8607276407);(105.0704253,1.641823585);(107.0860754,2.766700955);(119.0860754,1.636067952);(121.1017254,2.837477132);(123.1173755,1.864737103);(135.1173755,1.842810693);(145.1017254,2.393695385);(147.1173755,2.75639661);(149.1330255,1.769728872);(151.1486756,0.8902039418);(159.1173755,4.126832555);(161.1330255,3.701072433);(163.1486756,0.9695629104);(171.1173755,5.718328081);(173.1330255,5.892585221);(175.1486756,9.089814725);(177.1643257,2.772478591);(187.1486756,18.50950591);(203.1799757,7.908635195) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (67.05423,7.39);(67.05423,7.39);(67.05423,7.39);(79.05423,12.41);(79.05423,12.41);(79.05423,12.41);(79.05423,12.41);(81.06988,21.5);(81.06988,21.5);(81.06988,21.5);(81.06988,21.5);(81.06988,21.5);(81.06988,21.5);(81.06988,21.5);(83.08553,5.27);(83.08553,5.27);(83.08553,5.27);(83.08553,5.27);(83.08553,5.27);(107.08553,7.38);(107.08553,7.38);(107.08553,7.38);(107.08553,7.38);(109.10118,5.22);(109.10118,5.22);(121.10118,6.17);(121.10118,6.17);(121.10118,6.17);(121.10118,6.17);(121.10118,6.17);(121.10118,6.17);(123.11683,6.39);(123.11683,6.39);(123.11683,6.39);(123.11683,6.39);(123.11683,6.39);(123.11683,6.39);(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 | (57.06988,17.98);(57.06988,17.98);(67.05423,41.13);(67.05423,41.13);(67.05423,41.13);(79.05423,40.97);(79.05423,40.97);(79.05423,40.97);(79.05423,40.97);(81.06988,77.79);(81.06988,77.79);(81.06988,77.79);(81.06988,77.79);(81.06988,77.79);(81.06988,77.79);(81.06988,77.79);(93.06988,38.46);(93.06988,38.46);(95.08553,38.93);(95.08553,38.93);(105.06988,24.24);(105.06988,24.24);(107.08553,100.0);(107.08553,100.0);(107.08553,100.0);(107.08553,100.0);(109.10118,82.73);(109.10118,82.73);(121.10118,22.34);(121.10118,22.34);(121.10118,22.34);(121.10118,22.34);(121.10118,22.34);(121.10118,22.34);(123.11683,34.66);(123.11683,34.66);(123.11683,34.66);(123.11683,34.66);(123.11683,34.66);(123.11683,34.66);(161.13248,27.89);(161.13248,27.89);(161.13248,27.89);(161.13248,27.89);(161.13248,27.89);(161.13248,27.89);(161.13248,27.89);(161.13248,27.89);(163.14813,22.2);(163.14813,22.2);(163.14813,22.2);(163.14813,22.2);(163.14813,22.2);(163.14813,22.2);(163.14813,22.2);(163.14813,22.2);(163.14813,22.2);(163.14813,22.2);(205.19508,81.46);(205.19508,81.46);(205.19508,81.46);(205.19508,81.46);(205.19508,81.46);(205.19508,81.46);(205.19508,81.46);(205.19508,81.46);(205.19508,81.46);(205.19508,81.46);(205.19508,81.46);(205.19508,81.46) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,17.33);(41.03858,53.07);(55.05423,23.5);(55.05423,23.5);(57.06988,19.26);(57.06988,19.26);(67.05423,28.5);(67.05423,28.5);(67.05423,28.5);(69.06988,20.03);(69.06988,20.03);(69.06988,20.03);(77.03858,23.26);(77.03858,23.26);(77.03858,23.26);(79.05423,100.0);(79.05423,100.0);(79.05423,100.0);(79.05423,100.0);(81.06988,58.38);(81.06988,58.38);(81.06988,58.38);(81.06988,58.38);(81.06988,58.38);(81.06988,58.38);(81.06988,58.38);(93.06988,15.09);(93.06988,15.09);(95.08553,19.17);(95.08553,19.17);(105.06988,22.82);(105.06988,22.82);(107.08553,36.91);(107.08553,36.91);(107.08553,36.91);(107.08553,36.91);(109.10118,29.78);(109.10118,29.78);(147.11683,14.86);(147.11683,14.86);(147.11683,14.86);(147.11683,14.86);(147.11683,14.86);(161.13248,17.73);(161.13248,17.73);(161.13248,17.73);(161.13248,17.73);(161.13248,17.73);(161.13248,17.73);(161.13248,17.73);(161.13248,17.73);(203.17943,37.23);(203.17943,37.23);(203.17943,37.23);(203.17943,37.23);(203.17943,37.23);(203.17943,37.23);(203.17943,37.23);(203.17943,37.23);(203.17943,37.23);(203.17943,37.23);(203.17943,37.23) | |
| 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);(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);(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);(201.16487,100.0);(203.18052,12.43);(203.18052,12.43);(203.18052,12.43);(203.18052,12.43);(203.18052,12.43);(203.18052,12.43);(203.18052,12.43);(203.18052,12.43);(203.18052,12.43);(203.18052,12.43);(203.18052,12.43) |
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