Farnesene-beta
precursor
Showing entry for Farnesene-beta
Identification
- PhytoHub ID
- PHUB000120
- Name
- Farnesene-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
- 7,11-dimethyl-3-methylidenedodeca-1,6,10-triene
- InChI Key
- JSNRRGGBADWTMC-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3
- SMILES
[H]C(CCC(=C)C=C)=C(C)CCC=C(C)C
- Structure
Structure for Farnesene-beta
Calculated Properties
- Solubility (ALOGPS)
- 3.38e-03 g/l
- LogS (ALOGPS)
- -4.78
- LogP (ALOGPS)
- 5.70
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 7
- Polar Surface Area
- 0.0
- Refractivity
- 72.18159999999999
- Polarizability
- 26.893005093467124
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 39241
- PubChem
- 10407
- MetaboLights
- MTBLC39241
- FooDB (Compounds)
- FDB030142
- PeakForestCompound
- 000112
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
- ["Alkatetraenes", "Branched unsaturated hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["a sesquiterpenoid", "farnesene"]
- Substituent Names
- ["Acyclic olefin", "Aliphatic acyclic compound", "Alkatetraene", "Branched unsaturated hydrocarbon", "Farsesane sesquiterpenoid", "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 | (39.02292522,1.419674812);(41.03857442,4.788667683);(43.05422362,2.485885567);(51.02292522,1.892288565);(52.03074982,1.280525464);(53.03857442,4.608546577);(54.04639902,2.07924637);(55.05422362,4.091648826);(56.06204822,1.319870702);(65.03857442,1.286804328);(67.05422362,5.118042918);(69.06987282,8.94402491);(81.06987282,2.350526415);(83.08552202,2.150317464);(93.06987282,3.552175795);(95.08552202,2.367976997);(109.1011712,3.94738947);(111.1168204,1.919099008);(119.085522,3.271479216);(121.1011712,9.885988965);(122.1089958,1.955676479);(123.1168204,3.200318025);(133.1011712,2.746233288);(135.1168204,2.956120958);(149.1324696,1.403963496);(161.1324696,2.216636805);(163.1481188,1.580994412);(188.1559434,2.234200947);(189.163768,9.679771171);(190.167181,1.547459578);(203.1794172,1.718444788) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05477522,0.5374131315);(51.0234751,0.7593019508);(53.03912516,1.292966332);(57.07042529,0.6452325039);(67.05477522,2.214572886);(69.07042529,0.7366900566);(81.07042529,2.349145472);(83.08607535,1.378439913);(85.10172542,0.5258879669);(91.05477522,0.8446495714);(93.07042529,1.898336771);(95.08607535,1.712461301);(107.0860754,1.280419763);(109.1017254,2.587621672);(111.1173755,1.941667546);(119.0860754,0.6536273445);(121.1017254,1.607112078);(123.1173755,2.137295617);(125.1330255,0.6244730819);(137.1330255,1.591095208);(147.1173755,0.7517931002);(149.1330255,2.001394433);(151.1486756,0.940262743);(161.1330255,5.108147883);(163.1486756,4.741618871);(165.1643257,1.286986166);(175.1486756,1.254892497);(177.1643257,0.9771551952);(179.1799757,1.343824844);(189.1643257,2.165051466);(205.1956258,52.11046264) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.555572251);(51.0234751,3.871130019);(53.03912516,2.764746459);(57.07042529,1.473296168);(67.05477522,7.830620989);(69.07042529,2.245503587);(77.03912516,1.613972776);(79.05477522,1.828304942);(81.07042529,8.382009064);(83.08607535,3.339661111);(91.05477522,3.551144026);(93.07042529,3.631533962);(95.08607535,2.806492027);(107.0860754,4.368559299);(109.1017254,3.046197429);(111.1173755,1.367075506);(119.0860754,1.59744182);(121.1017254,3.462252843);(123.1173755,5.338831112);(125.1330255,1.217887087);(133.1017254,1.077571071);(137.1330255,3.312501935);(147.1173755,1.868763666);(149.1330255,5.011288656);(151.1486756,1.998448601);(161.1330255,1.894286893);(163.1486756,1.329520466);(165.1643257,2.059027376);(175.1486756,1.370239757);(189.1643257,3.361958292);(205.1956258,11.42416081) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,4.105822824);(51.0234751,15.48856894);(53.03912516,13.62963268);(55.05477522,4.831813419);(57.07042529,1.973528804);(59.08607535,0.7226338988);(65.03912516,1.675302689);(67.05477522,13.55749068);(69.07042529,5.015450294);(77.03912516,2.54635654);(79.05477522,3.606148715);(81.07042529,7.562239858);(83.08607535,2.847697849);(85.10172542,0.7741990136);(91.05477522,0.6687448637);(93.07042529,1.680048577);(95.08607535,1.186522623);(105.0704253,0.8232083183);(107.0860754,1.412874288);(109.1017254,1.623330411);(115.1486756,0.4797701059);(119.0860754,0.7925962275);(121.1017254,2.032069298);(123.1173755,2.28161669);(125.1330255,0.5796944263);(139.1486756,0.7933544879);(147.1173755,0.4327205291);(149.1330255,0.5529235643);(175.1486756,1.147914989);(177.1643257,0.8682835424);(189.1643257,4.307440842) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.03912516,0.0790827612);(51.0234751,0.0358923662);(53.03912516,0.1405775922);(55.05477522,0.1218664604);(67.05477522,0.113026656);(79.05477522,0.0357375029);(81.07042529,0.1277155665);(83.08607535,0.0539862557);(91.05477522,0.0535327713);(93.07042529,0.134423372);(95.08607535,0.1196351932);(97.10172542,0.0617261406);(107.0860754,0.1192382261);(109.1017254,0.2903686429);(111.1173755,0.2799038048);(113.1330255,0.0933200716);(119.0860754,0.0411799493);(121.1017254,0.1630844302);(123.1173755,0.1216230059);(135.1173755,0.0327215512);(137.1330255,0.1010141331);(147.1173755,0.038608828);(149.1330255,0.0259679611);(151.1486756,0.0456052466);(159.1173755,0.2532865666);(161.1330255,0.3609640032);(163.1486756,0.4701204317);(175.1486756,0.0571743604);(177.1643257,0.3103003711);(187.1486756,2.105910515);(203.1799757,94.01240526) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.2635487973);(41.03912516,0.2903541079);(51.0234751,0.1988656365);(53.03912516,0.4260681613);(55.05477522,0.617297566);(65.03912516,0.2139728212);(67.05477522,0.6067173127);(79.05477522,0.2858813832);(81.07042529,0.6457241963);(83.08607535,0.2512579314);(91.05477522,0.2600901729);(93.07042529,0.489070411);(95.08607535,0.3863220161);(107.0860754,0.2837681248);(109.1017254,0.4993717826);(111.1173755,0.8425045379);(119.0860754,0.2532278094);(121.1017254,0.6434558223);(123.1173755,0.6178663644);(135.1173755,0.236210002);(137.1330255,0.4947174393);(147.1173755,0.3106001631);(151.1486756,0.2109746676);(159.1173755,0.7142738718);(161.1330255,2.294759029);(163.1486756,2.34824559);(173.1330255,0.2656356253);(175.1486756,0.5416928592);(177.1643257,1.346981197);(187.1486756,1.938984854);(203.1799757,81.22155975) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (51.0234751,1.894924044);(53.03912516,3.270596802);(55.05477522,5.156197816);(65.03912516,2.93393095);(67.05477522,4.87799591);(77.03912516,1.763928754);(79.05477522,3.945521174);(81.07042529,2.70095756);(83.08607535,1.361376507);(91.05477522,1.152699319);(93.07042529,2.811634086);(95.08607535,1.645007799);(105.0704253,1.399368196);(107.0860754,3.586975893);(109.1017254,2.574390645);(111.1173755,1.920410429);(119.0860754,4.503178858);(121.1017254,5.931717598);(123.1173755,3.66736688);(135.1173755,2.219771546);(137.1330255,1.36255244);(145.1017254,1.604410785);(147.1173755,3.300463616);(149.1330255,1.196801883);(159.1173755,1.299550872);(161.1330255,3.232388545);(171.1173755,4.501735488);(175.1486756,1.181386342);(177.1643257,1.74240782);(187.1486756,16.33477303);(203.1799757,4.925578411) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.05423,14.12);(55.05423,14.12);(65.03858,21.79);(65.03858,21.79);(67.05423,16.06);(67.05423,16.06);(69.06988,9.01);(69.06988,9.01);(79.05423,27.18);(79.05423,27.18);(79.05423,27.18);(81.06988,100.0);(81.06988,100.0);(83.08553,15.89);(83.08553,15.89);(91.05423,9.72);(91.05423,9.72);(91.05423,9.72);(93.06988,25.55);(93.06988,25.55);(95.08553,27.32);(95.08553,27.32);(119.08553,41.36);(119.08553,41.36);(119.08553,41.36);(121.10118,35.49);(121.10118,35.49);(133.10118,11.43);(133.10118,11.43);(133.10118,11.43);(135.11683,23.24);(149.13248,9.87);(149.13248,9.87);(205.19508,43.34) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (55.05423,29.87);(55.05423,29.87);(65.03858,15.07);(65.03858,15.07);(67.05423,18.35);(67.05423,18.35);(69.06988,20.03);(69.06988,20.03);(77.03858,11.19);(77.03858,11.19);(79.05423,83.88);(79.05423,83.88);(79.05423,83.88);(81.06988,100.0);(81.06988,100.0);(83.08553,35.89);(83.08553,35.89);(91.05423,48.54);(91.05423,48.54);(91.05423,48.54);(93.06988,55.18);(93.06988,55.18);(95.08553,34.69);(95.08553,34.69);(105.06988,36.8);(105.06988,36.8);(105.06988,36.8);(105.06988,36.8);(107.08553,36.85);(107.08553,36.85);(107.08553,36.85);(109.10118,13.83);(109.10118,13.83);(119.08553,30.32);(119.08553,30.32);(119.08553,30.32);(121.10118,19.36);(121.10118,19.36) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,21.79);(53.03858,63.04);(55.05423,42.43);(55.05423,42.43);(65.03858,27.6);(65.03858,27.6);(67.05423,54.18);(67.05423,54.18);(69.06988,25.55);(69.06988,25.55);(77.03858,28.24);(77.03858,28.24);(79.05423,100.0);(79.05423,100.0);(79.05423,100.0);(81.06988,71.52);(81.06988,71.52);(91.05423,52.55);(91.05423,52.55);(91.05423,52.55);(93.06988,63.54);(93.06988,63.54);(95.08553,21.26);(95.08553,21.26);(105.06988,22.51);(105.06988,22.51);(105.06988,22.51);(105.06988,22.51);(107.08553,27.53);(107.08553,27.53);(107.08553,27.53);(119.08553,18.89);(119.08553,18.89);(119.08553,18.89) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (203.18052,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (65.03967,5.94);(65.03967,5.94);(67.05532,4.93);(67.05532,4.93);(121.10227,12.29);(121.10227,12.29);(123.11792,5.59);(123.11792,5.59);(135.11792,7.51);(135.11792,7.51);(135.11792,7.51);(137.13357,10.16);(137.13357,10.16);(201.16487,45.76);(203.18052,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (63.02402,15.52);(65.03967,97.66);(65.03967,97.66);(67.05532,91.38);(67.05532,91.38);(79.05532,100.0);(79.05532,100.0);(79.05532,100.0);(89.03967,20.24);(89.03967,20.24);(91.05532,42.43);(91.05532,42.43);(93.07097,27.15);(93.07097,27.15);(105.07097,20.27);(105.07097,20.27);(107.08662,39.73);(107.08662,39.73);(107.08662,39.73);(109.10227,28.74);(109.10227,28.74);(115.05532,27.67);(117.07097,43.58);(119.08662,57.25);(119.08662,57.25);(121.10227,55.66);(121.10227,55.66);(123.11792,32.53);(123.11792,32.53);(129.07097,24.92);(129.07097,24.92);(129.07097,24.92);(131.08662,15.74);(131.08662,15.74);(133.10227,31.42);(135.11792,20.8);(135.11792,20.8);(135.11792,20.8);(185.13357,18.84);(185.13357,18.84);(185.13357,18.84);(185.13357,18.84);(187.14922,44.05);(187.14922,44.05);(187.14922,44.05);(187.14922,44.05);(201.16487,29.68);(203.18052,27.72) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show | |
| Grape | Fruit, Berries | Publications | Show | |
| Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | 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