Feniculin
precursor
Showing entry for Feniculin
Identification
- PhytoHub ID
- PHUB002527
- Name
- Feniculin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 78259-41-3
- Average Mass
- 202.297
- Monoisotopic Mass
- 202.1357652
- Chemical Formula
- C14H18O
- IUPAC Name
- 1-[(3-methylbut-2-en-1-yl)oxy]-4-[(1Z)-prop-1-en-1-yl]benzene
- InChI Key
- JGELFJUQMIUNOO-PLNGDYQASA-N
- InChI Identifier
InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4-10H,11H2,1-3H3/b5-4-
- SMILES
C\C=C/C1=CC=C(OCC=C(C)C)C=C1
- Structure
Structure for Feniculin
Calculated Properties
- Solubility (ALOGPS)
- 1.87e-02 g/l
- LogS (ALOGPS)
- -4.03
- LogP (ALOGPS)
- 4.76
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 9.23
- Refractivity
- 66.9992
- Polarizability
- 24.742632886769336
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.857531052651331
- 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
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenol ethers
- Super-class
- Benzenoids
- Sub-class
- Not Available
- Direct Parent Name
- Phenol ethers
- Alternative Parent Names
- ["Alkyl aryl ethers", "Hydrocarbon derivatives", "Phenoxy compounds", "Styrenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alkyl aryl ether", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Styrene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (55.05422362,2.741096186);(69.06987282,3.113653547);(79.05422362,1.981461965);(103.0542236,1.288715163);(105.0334885,1.194662647);(105.0698728,5.050702144);(106.0776974,0.9931590979);(107.0491377,2.109241921);(115.0542236,0.9727189627);(117.0698728,1.008524804);(118.0776974,1.58992986);(119.0491377,1.582026782);(130.0413131,1.210796663);(131.0491377,1.233112154);(132.0569623,1.342405557);(133.0647869,2.83198151);(134.0726115,6.01455061);(135.0804361,2.094637325);(136.0882607,1.222815009);(147.0804361,1.669318534);(159.0804361,1.550556907);(161.0960853,1.187809286);(172.0882607,0.985457384);(173.0960853,1.082250014);(174.1039099,1.357641608);(175.1117345,1.541450702);(176.1195591,1.031056709);(186.1039099,1.830940169);(187.1117345,5.196839592);(201.1273837,1.357172287);(202.1352083,2.773561759) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (55.05422362,2.741096186);(69.06987282,3.113653547);(79.05422362,1.981461965);(103.0542236,1.288715163);(105.0334885,1.194662647);(105.0698728,5.050702144);(106.0776974,0.9931590979);(107.0491377,2.109241921);(115.0542236,0.9727189627);(117.0698728,1.008524804);(118.0776974,1.58992986);(119.0491377,1.582026782);(130.0413131,1.210796663);(131.0491377,1.233112154);(132.0569623,1.342405557);(133.0647869,2.83198151);(134.0726115,6.01455061);(135.0804361,2.094637325);(136.0882607,1.222815009);(147.0804361,1.669318534);(159.0804361,1.550556907);(161.0960853,1.187809286);(172.0882607,0.985457384);(173.0960853,1.082250014);(174.1039099,1.357641608);(175.1117345,1.541450702);(176.1195591,1.031056709);(186.1039099,1.830940169);(187.1117345,5.196839592);(201.1273837,1.357172287);(202.1352083,2.773561759) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.2674005869);(29.03912516,0.412452723);(41.03912516,1.868792923);(43.05477522,0.6043809518);(53.03912516,0.1196754264);(57.07042529,0.768417892);(65.03912516,0.1190576761);(67.05477522,1.316546859);(69.07042529,10.10627705);(71.08607535,0.4039415594);(73.10172542,0.1839754288);(87.08098997,0.3556475844);(101.0391252,0.1291898846);(105.0704253,0.175118385);(107.0860754,0.2418134885);(117.0704253,6.34981818);(119.0860754,0.5175227962);(123.08099,0.191000654);(125.09664,0.2219423031);(131.0496898,0.1455592721);(133.0653399,0.2443212388);(135.08099,5.279386759);(147.08099,0.214008137);(159.08099,1.302654729);(161.09664,3.097041667);(163.1122901,0.9049527551);(173.09664,2.807520168);(175.1122901,1.541557619);(177.1279402,1.101508772);(187.1122901,0.8958720061);(203.1435902,58.11264452) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.6314624509);(29.03912516,0.3234172308);(41.03912516,5.494448307);(43.05477522,0.6094827108);(53.03912516,1.108275098);(57.07042529,0.3596273326);(65.03912516,0.3115996338);(67.05477522,3.9480512);(69.07042529,32.93832705);(71.08607535,0.5684029613);(87.08098997,0.6878632816);(91.05477522,0.7159998692);(93.07042529,0.4052965127);(95.04968984,0.3173831556);(101.0391252,0.3187755416);(105.0704253,0.3238362418);(107.0496898,0.3259941368);(117.0704253,9.708353712);(119.0496898,0.3910348744);(131.0496898,0.3386242124);(133.0653399,0.6045823031);(135.08099,9.163645213);(147.08099,0.8540053211);(159.08099,4.14316724);(161.09664,3.50894898);(163.1122901,4.459660439);(173.09664,1.330378155);(175.1122901,1.301395402);(177.1279402,0.7782052862);(187.1122901,0.9717396139);(203.1435902,13.05801653) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,11.64105763);(43.05477522,1.618270627);(51.0234751,3.860824961);(53.03912516,10.58675845);(55.05477522,1.465749249);(57.07042529,3.731619368);(65.03912516,4.817716961);(67.05477522,3.911718356);(69.07042529,11.88169826);(71.08607535,1.405249142);(73.10172542,0.9245011391);(77.03912516,1.224701294);(79.05477522,1.222709221);(89.03912516,0.6816748234);(91.05477522,3.757811132);(95.04968984,0.6975162275);(101.0391252,3.195099445);(103.0547752,2.254829851);(105.0704253,1.484812834);(107.0496898,1.004383168);(107.0860754,1.026442205);(117.0704253,15.59733341);(119.0496898,1.063085888);(119.0860754,1.845357055);(131.0496898,0.9083784637);(133.0653399,1.57180957);(135.08099,2.47340937);(145.0653399,1.10778444);(159.08099,1.48217668);(161.09664,0.7288699689);(187.1122901,0.8266508127) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (39.0234751,0.0265323124);(41.03912516,0.0396868668);(55.05477522,1.682266474);(65.03912516,0.1765733501);(67.05477522,1.072970128);(69.07042529,0.0509503675);(71.08607535,0.0743152642);(83.04968984,0.1001485178);(85.06533991,1.721424435);(103.0547752,0.0685208469);(105.0340398,0.1059370588);(105.0704253,0.1062819138);(107.0496898,0.0323153815);(109.0653399,0.1966241792);(115.0547752,1.529760217);(117.0340398,0.1462342767);(117.0704253,0.1927729802);(119.0860754,0.1288996626);(129.0340398,0.1517687866);(131.0496898,0.7946800879);(133.0653399,23.58576811);(135.08099,0.3576655398);(145.0653399,0.7672880018);(157.0653399,0.1339679268);(159.08099,0.342108637);(161.09664,0.383530087);(171.08099,0.1475253599);(173.09664,0.2378197893);(175.1122901,0.7350754801);(185.09664,0.2776416912);(201.1279402,64.63294627) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (55.05477522,5.796064478);(65.03912516,0.158084502);(67.05477522,1.849454344);(69.07042529,0.1150472599);(71.08607535,0.2291169422);(85.06533991,0.8181881281);(89.03912516,0.2668934731);(91.05477522,0.2713348654);(93.03403978,0.2268764136);(101.0391252,0.3820851499);(103.0547752,0.4281967083);(105.0340398,1.47893);(105.0704253,2.190360155);(107.0496898,0.1947255914);(115.0547752,3.182824767);(117.0340398,0.9070324146);(117.0704253,0.5290546274);(119.0860754,0.2826311176);(129.0340398,0.5790526643);(131.0496898,2.672133902);(133.0653399,55.32721781);(135.08099,0.7707033285);(145.0653399,0.7791397262);(157.0653399,0.5908756315);(159.08099,1.18561798);(161.09664,0.8880898404);(171.08099,0.1971661067);(173.09664,0.8706123277);(175.1122901,1.207849841);(185.09664,0.3773678276);(201.1279402,15.24727208) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (27.0234751,0.5362639668);(39.0234751,1.691208279);(41.00273965,0.7055287294);(51.0234751,1.096355022);(53.03912516,0.7486220766);(55.05477522,5.788508406);(63.0234751,0.617002015);(65.03912516,1.420668892);(67.05477522,2.494323445);(69.07042529,0.8639828153);(75.0234751,0.6541451582);(79.05477522,0.6520586959);(85.06533991,1.12610147);(89.03912516,1.801973874);(91.05477522,2.855775927);(93.03403978,3.719296001);(99.0234751,0.8667928044);(101.0391252,4.055388221);(103.0183897,0.7656092677);(103.0547752,5.262504478);(105.0340398,3.043701607);(105.0704253,1.268911191);(107.0496898,1.234975225);(115.0547752,4.666001162);(117.0340398,9.915127345);(117.0704253,1.712721059);(119.0860754,0.654223665);(129.0340398,1.755101323);(131.0496898,5.195989116);(133.0653399,32.31627734);(135.08099,0.5148614235) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (67.05423,5.66);(67.05423,5.66);(69.06988,49.61);(117.06988,8.65);(117.06988,8.65);(117.06988,8.65);(117.06988,8.65);(133.06479,54.67);(133.06479,54.67);(133.06479,54.67);(133.06479,54.67);(133.06479,54.67);(133.06479,54.67);(135.08044,42.86);(135.08044,42.86);(135.08044,42.86);(135.08044,42.86);(135.08044,42.86);(161.09609,9.35);(161.09609,9.35);(161.09609,9.35);(161.09609,9.35);(203.14304,100.0);(203.14304,100.0);(203.14304,100.0);(203.14304,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (39.02293,3.9);(41.03858,34.25);(43.05423,9.71);(53.03858,23.12);(67.05423,13.46);(67.05423,13.46);(69.06988,100.0);(133.06479,4.96);(133.06479,4.96);(133.06479,4.96);(133.06479,4.96);(133.06479,4.96);(133.06479,4.96);(135.08044,4.86);(135.08044,4.86);(135.08044,4.86);(135.08044,4.86);(135.08044,4.86) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,100.0);(43.05423,19.24);(53.03858,37.44);(55.05423,50.25);(65.03858,12.41);(65.03858,12.41);(67.05423,13.31);(67.05423,13.31);(69.06988,47.05);(89.03858,20.85);(89.03858,20.85);(91.05423,49.46);(91.05423,49.46);(91.05423,49.46);(93.06988,12.79);(93.06988,12.79);(103.05423,20.28);(103.05423,20.28);(105.06988,9.37);(105.06988,9.37);(115.05423,27.29);(115.05423,27.29);(115.05423,27.29);(115.05423,27.29);(117.06988,44.03);(117.06988,44.03);(117.06988,44.03);(117.06988,44.03) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(201.12849,28.43);(201.12849,28.43);(201.12849,28.43);(201.12849,28.43) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (67.05532,12.56);(69.07097,4.03);(83.05024,8.79);(105.03459,4.5);(105.03459,4.5);(105.07097,4.05);(117.03459,5.02);(117.03459,5.02);(117.03459,5.02);(131.05024,11.59);(131.05024,11.59);(131.05024,11.59);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(133.06589,100.0);(201.12849,18.98);(201.12849,18.98);(201.12849,18.98);(201.12849,18.98) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (63.02402,26.0);(65.03967,16.56);(65.03967,16.56);(93.03459,29.62);(105.03459,39.43);(105.03459,39.43);(107.05024,12.95);(107.05024,12.95);(117.03459,100.0);(117.03459,100.0);(117.03459,100.0);(129.03459,12.63);(129.03459,12.63);(129.03459,12.63);(131.05024,35.55);(131.05024,35.55);(131.05024,35.55);(133.06589,24.2);(133.06589,24.2);(133.06589,24.2);(133.06589,24.2) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Star anise | Herbs and Spices | 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