Farnesene-alpha
precursor
Showing entry for Farnesene-alpha
Identification
- PhytoHub ID
- PHUB000119
- Name
- Farnesene-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
- 3,7,11-trimethyldodeca-1,3,6,10-tetraene
- InChI Key
- CXENHBSYCFFKJS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3
- SMILES
[H]C(CC([H])=C(C)C=C)=C(C)CCC=C(C)C
- Structure
Structure for Farnesene-alpha
Calculated Properties
- Solubility (ALOGPS)
- 5.19e-03 g/l
- LogS (ALOGPS)
- -4.60
- LogP (ALOGPS)
- 5.70
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 6
- Polar Surface Area
- 0.0
- Refractivity
- 73.2541
- Polarizability
- 27.03811702102358
- 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
- 39236
- PubChem
- 442368
- Chemistry Dashboard
- DTXSID1047235
- MetaboLights
- MTBLC39236
- PeakForestCompound
- 000111
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 | (39.02292522,2.43271745);(41.03857442,5.668003485);(43.05422362,2.503622632);(53.03857442,3.198655445);(54.04639902,1.302725109);(55.05422362,5.417409186);(56.06204822,1.42452941);(65.03857442,1.436580301);(67.05422362,5.574111496);(69.06987282,9.060979423);(81.06987282,2.932319415);(83.08552202,1.712789689);(93.06987282,4.074856893);(95.08552202,3.278078337);(109.1011712,4.003325833);(111.1168204,1.879084186);(119.085522,3.504966815);(120.0933466,1.391064798);(121.1011712,4.266633227);(122.1089958,1.944592469);(123.1168204,3.449814161);(133.1011712,1.974517719);(135.1168204,2.874879182);(149.1324696,2.381300319);(161.1324696,2.208543916);(163.1481188,1.575222239);(177.163768,1.301578571);(188.1559434,2.527248125);(189.163768,11.19757554);(190.167181,1.790103838);(203.1794172,1.712170787) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05477522,0.5110728092);(51.0234751,1.382296806);(53.03912516,2.881923083);(55.05477522,2.072705608);(57.07042529,1.00154253);(67.05477522,0.8771828857);(69.07042529,1.805760212);(81.07042529,2.209044881);(83.08607535,1.304814065);(91.05477522,0.7990927848);(93.07042529,1.803999226);(95.08607535,1.618893657);(107.0860754,1.248919821);(109.1017254,2.467932073);(111.1173755,1.845334123);(119.0860754,0.6281625428);(121.1017254,1.528215962);(123.1173755,2.014681859);(125.1330255,0.593802604);(135.1173755,1.46741773);(147.1173755,1.202396843);(149.1330255,3.22717599);(151.1486756,1.478211268);(161.1330255,4.793543644);(163.1486756,4.465042574);(165.1643257,1.226970586);(175.1486756,1.193386235);(177.1643257,0.9292617195);(179.1799757,1.277959726);(189.1643257,1.603352985);(205.1956258,48.53990317) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.370463109);(51.0234751,7.256850707);(53.03912516,4.804417765);(55.05477522,2.095308168);(57.07042529,1.907851491);(67.05477522,3.73048834);(69.07042529,5.399091441);(77.03912516,1.5401055);(79.05477522,1.693652368);(81.07042529,7.578337641);(83.08607535,2.964311191);(91.05477522,3.01320326);(93.07042529,3.306949771);(95.08607535,2.378966806);(107.0860754,4.290989225);(109.1017254,2.77535426);(111.1173755,1.25151306);(119.0860754,1.648456927);(121.1017254,3.138858202);(123.1173755,4.670679286);(133.1017254,1.589084472);(135.1173755,3.380760897);(147.1173755,2.555083947);(149.1330255,5.475883737);(151.1486756,1.633254753);(161.1330255,1.733675691);(163.1486756,1.167214898);(165.1643257,2.026111647);(175.1486756,1.25899737);(189.1643257,2.396656747);(205.1956258,9.967427321) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,4.197285132);(51.0234751,10.36360522);(53.03912516,17.73907267);(55.05477522,8.05774316);(57.07042529,2.055134882);(59.08607535,0.7164250662);(65.03912516,2.122423825);(67.05477522,12.04234695);(69.07042529,5.980571062);(71.08607535,0.4676359538);(77.03912516,3.276051488);(79.05477522,3.351963145);(81.07042529,6.423857131);(83.08607535,2.35815892);(85.10172542,0.7675471363);(91.05477522,0.7760281975);(93.07042529,1.798361323);(95.08607535,1.048017687);(105.0704253,0.8574255376);(107.0860754,2.078595086);(109.1017254,1.211187833);(115.1486756,0.4756479463);(119.0860754,0.9037748831);(121.1017254,1.720026658);(123.1173755,1.910139228);(125.1330255,0.5746420111);(149.1330255,0.5184591725);(175.1486756,1.138052164);(177.1643257,0.8608232958);(179.1799757,0.4100782815);(189.1643257,3.798918946) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.03912516,0.0791281853);(51.0234751,0.1183217274);(53.03912516,0.2905136321);(55.05477522,0.3907503493);(57.07042529,0.1022123331);(69.07042529,0.1013374507);(81.07042529,0.1273186336);(83.08607535,0.0540172606);(91.05477522,0.0535635198);(93.07042529,0.1347041019);(95.08607535,0.1200269589);(97.10172542,0.0617615953);(107.0860754,0.1192489414);(109.1017254,0.2896472213);(111.1173755,0.2793491586);(113.1330255,0.0933736734);(119.0860754,0.042151558);(121.1017254,0.1614299184);(123.1173755,0.1211040648);(135.1173755,0.1115719967);(147.1173755,0.0879654336);(149.1330255,0.1345424952);(151.1486756,0.1195855798);(153.1643257,0.0617615953);(159.1173755,0.2534320537);(161.1330255,0.3636973753);(163.1486756,0.4716570811);(175.1486756,0.0572071979);(177.1643257,0.3088753219);(187.1486756,1.224904588);(203.1799757,94.064839) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.2609943706);(41.03912516,0.2875398728);(51.0234751,0.2775888173);(53.03912516,0.495484984);(55.05477522,1.422108819);(67.05477522,0.2384004043);(69.07042529,0.4934266788);(79.05477522,0.2796412964);(81.07042529,0.6355452375);(83.08607535,0.2488160398);(91.05477522,0.2575692687);(93.07042529,0.4827578867);(95.08607535,0.3848706345);(107.0860754,0.2838561774);(109.1017254,0.4890582031);(111.1173755,0.8329795364);(119.0860754,0.2599559636);(121.1017254,0.6256289516);(123.1173755,0.6074048299);(135.1173755,0.5894777098);(147.1173755,0.5041968524);(149.1330255,0.4830481431);(151.1486756,0.3829607202);(159.1173755,0.707355196);(161.1330255,2.28970589);(163.1486756,2.339320366);(173.1330255,0.2630609721);(175.1486756,0.5364381729);(177.1643257,1.320612659);(187.1486756,1.638496712);(203.1799757,80.08169863) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (51.0234751,1.899288696);(53.03912516,3.64981117);(55.05477522,6.551128071);(65.03912516,1.78213042);(67.05477522,2.585284809);(69.07042529,1.434440325);(77.03912516,1.457532283);(79.05477522,3.237951597);(81.07042529,2.387772465);(83.08607535,1.383420866);(93.07042529,2.99165581);(95.08607535,1.666991344);(105.0704253,1.905579831);(107.0860754,3.489699453);(109.1017254,1.962200599);(111.1173755,1.68610429);(117.0704253,1.496881014);(119.0860754,5.651079903);(121.1017254,4.288167935);(123.1173755,3.111057925);(131.0860754,2.686281741);(133.1017254,1.935697709);(135.1173755,3.137670612);(147.1173755,3.330109494);(149.1330255,2.236006471);(159.1173755,1.319490192);(161.1330255,3.883055259);(171.1173755,6.576702814);(177.1643257,1.622786465);(187.1486756,13.62440145);(203.1799757,5.029618993) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show | |
| Grape | Fruit, Berries | Publications | Show | |
| Pear | Fruit, Pomes | 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