Chamazulene
precursor
Showing entry for Chamazulene
Identification
- PhytoHub ID
- PHUB002666
- Name
- Chamazulene
- Systematic Name
- 1,4-Dimethyl-7-ethylazulene
- Synonyms
- Not Available
- CAS Number
- 529-05-5
- Average Mass
- 184.282
- Monoisotopic Mass
- 184.125200515
- Chemical Formula
- C14H16
- IUPAC Name
- 7-ethyl-1,4-dimethylazulene
- InChI Key
- GXGJIOMUZAGVEH-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
- SMILES
CCC1=CC=C(C)C2=CC=C(C)C2=C1
- Structure
Structure for Chamazulene
Calculated Properties
- Solubility (ALOGPS)
- 2.24e-01 g/l
- LogS (ALOGPS)
- -2.92
- LogP (ALOGPS)
- 5.45
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 62.2328
- Polarizability
- 23.061256369072186
- 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
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,0.7555032008);(29.03857442,1.06032697);(91.05422362,1.012177857);(103.0542236,1.339872495);(116.0620482,0.7322219255);(117.0698728,0.7654760172);(127.0542236,0.7585813491);(128.0620482,1.383632715);(129.0698728,1.517777046);(130.0776974,1.040721589);(131.085522,0.9531041537);(132.0933466,0.8182030013);(140.0620482,1.058171865);(141.0698728,1.998233268);(142.0776974,1.776621304);(143.085522,1.578951929);(144.0933466,1.016418393);(145.1011712,0.8276146972);(154.0776974,3.09622931);(155.085522,5.700364682);(156.0889129,0.7751198988);(156.0933466,4.222806969);(157.1011712,3.250681966);(158.1089958,2.94862188);(159.1168204,1.992469649);(168.0933466,4.15901361);(169.1011712,13.1589532);(170.1045653,1.940566738);(183.1168204,2.244554667);(184.124645,9.585639759);(185.1280445,1.525220923) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,0.7555032008);(29.03857442,1.06032697);(91.05422362,1.012177857);(103.0542236,1.339872495);(116.0620482,0.7322219255);(117.0698728,0.7654760172);(127.0542236,0.7585813491);(128.0620482,1.383632715);(129.0698728,1.517777046);(130.0776974,1.040721589);(131.085522,0.9531041537);(132.0933466,0.8182030013);(140.0620482,1.058171865);(141.0698728,1.998233268);(142.0776974,1.776621304);(143.085522,1.578951929);(144.0933466,1.016418393);(145.1011712,0.8276146972);(154.0776974,3.09622931);(155.085522,5.700364682);(156.0889129,0.7751198988);(156.0933466,4.222806969);(157.1011712,3.250681966);(158.1089958,2.94862188);(159.1168204,1.992469649);(168.0933466,4.15901361);(169.1011712,13.1589532);(170.1045653,1.940566738);(183.1168204,2.244554667);(184.124645,9.585639759);(185.1280445,1.525220923) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0675996276);(29.03912516,0.135964862);(43.05477522,0.0701871694);(51.0234751,0.0384608271);(53.03912516,0.0699534689);(55.05477522,0.0516858486);(67.05477522,0.0566422373);(69.07042529,0.0870936627);(79.05477522,0.116398586);(81.07042529,0.0757863627);(91.05477522,0.0784311798);(93.07042529,0.068148909);(95.08607535,0.0768223506);(103.0547752,0.1015058804);(105.0704253,0.1024750359);(107.0860754,0.0488501242);(115.0547752,0.022826912);(117.0704253,0.027210912);(119.0860754,0.1746283579);(129.0704253,0.2073330635);(131.0860754,0.2931189158);(133.1017254,0.2068095563);(135.1173755,0.04536587);(141.0704253,0.1815900123);(143.0860754,0.2863524597);(145.1017254,0.2670078677);(155.0860754,1.24608935);(157.1017254,1.828084984);(159.1173755,0.7804961579);(169.1017254,2.328823541);(185.1330255,90.85825591) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.2399279126);(29.03912516,1.096517924);(43.05477522,0.3013101494);(51.0234751,0.2118965941);(53.03912516,0.4987995807);(55.05477522,0.3294924008);(67.05477522,0.4162477348);(69.07042529,0.1725111256);(79.05477522,0.4841503149);(81.07042529,0.3080852725);(91.05477522,0.3480526653);(93.07042529,0.3492030346);(95.08607535,0.3142663048);(103.0547752,0.710812191);(105.0704253,0.4956551998);(107.0860754,0.2829240454);(117.0704253,0.2052758519);(119.0860754,0.3491355384);(127.0547752,0.3089663422);(129.0704253,1.152379338);(131.0860754,1.267414321);(133.1017254,1.017012727);(135.1173755,0.3515276935);(141.0704253,0.763293693);(143.0860754,1.899026006);(145.1017254,1.076393415);(155.0860754,3.77101881);(157.1017254,4.704843084);(159.1173755,7.786216215);(169.1017254,5.276938544);(185.1330255,63.51070597) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.5911851083);(29.03912516,0.7123910088);(41.03912516,1.06206248);(43.05477522,1.047162465);(51.0234751,6.036986915);(53.03912516,3.716648954);(65.03912516,1.186304756);(67.05477522,1.448933443);(79.05477522,0.8766562867);(89.03912516,1.867973375);(91.05477522,1.952819979);(93.07042529,0.7951026138);(95.08607535,0.6913471949);(103.0547752,1.677499891);(105.0704253,1.381573756);(115.0547752,1.133715808);(117.0704253,0.9950507572);(119.0860754,1.644503783);(129.0704253,4.904732417);(131.0860754,2.373804907);(133.1017254,1.829012703);(135.1173755,0.7796945935);(141.0704253,4.659013295);(143.0860754,4.906368629);(145.1017254,3.008728451);(153.0704253,6.086250534);(155.0860754,6.811231198);(157.1017254,5.404047296);(159.1173755,4.442205053);(169.1017254,21.97770197);(185.1330255,3.999290383) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0159250473);(25.00782503,0.00666633);(27.0234751,0.0053863354);(29.03912516,0.0073549457);(39.0234751,0.0263587898);(41.03912516,0.0064341878);(43.05477522,0.0103341958);(51.0234751,0.0064996151);(53.03912516,0.0215417677);(55.05477522,0.006428153);(65.03912516,0.0129992301);(67.05477522,0.0048673754);(77.03912516,0.0143164303);(79.05477522,0.010343771);(89.03912516,0.0068901712);(93.07042529,0.006194063);(103.0547752,0.0072945143);(105.0704253,0.0203209272);(115.0547752,0.0064996151);(117.0704253,0.0097392986);(129.0704253,0.078186743);(131.0860754,0.0352351008);(133.1017254,0.0091868885);(139.0547752,0.0103886346);(141.0704253,0.0488373084);(143.0860754,0.0802850985);(153.0704253,0.0497831749);(155.0860754,0.4474936553);(157.1017254,0.2137018435);(167.0860754,0.4656233519);(183.1173755,98.34888344) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (39.0234751,0.2416247598);(41.03912516,0.0999084627);(43.05477522,0.1224180693);(49.00782503,0.1082327622);(51.0234751,0.1387198739);(53.03912516,0.1948221645);(63.0234751,0.1082327622);(65.03912516,0.2774397478);(67.05477522,0.1284448827);(77.03912516,0.2231847117);(79.05477522,0.2354961327);(89.03912516,0.102655463);(91.05477522,0.0987871943);(101.0391252,0.0999153943);(103.0547752,0.1956720846);(105.0704253,0.1897238785);(113.0391252,0.1082327622);(115.0547752,0.1387198739);(117.0704253,0.2616669807);(127.0547752,0.140329229);(129.0704253,0.568574806);(131.0860754,0.2674959487);(133.1017254,0.144035161);(139.0547752,0.3707382632);(141.0704253,0.8678994305);(143.0860754,0.9658620648);(153.0704253,2.170424525);(155.0860754,3.147958033);(157.1017254,4.196739139);(167.0860754,8.761372224);(183.1173755,75.32467321) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,1.656946762);(43.05477522,0.7161458153);(49.00782503,0.8582903186);(51.0234751,0.6063480183);(53.03912516,0.9586243993);(63.0234751,0.8582903186);(65.03912516,1.212696037);(67.05477522,0.778242295);(69.07042529,0.7944096352);(77.03912516,0.8127072864);(79.05477522,1.665615721);(89.03912516,1.502164343);(93.07042529,1.25911351);(101.0391252,0.601074217);(103.0547752,2.24494555);(113.0391252,0.8582903186);(115.0547752,0.6063480183);(117.0704253,1.714541722);(127.0547752,2.028553599);(129.0704253,2.488089895);(131.0860754,1.448849583);(133.1017254,1.53163576);(139.0547752,4.491621523);(141.0704253,4.551819789);(143.0860754,3.201072045);(151.0547752,3.142532885);(153.0704253,5.977183967);(155.0860754,7.608789265);(157.1017254,8.00379469);(167.0860754,22.90035647);(183.1173755,12.92090625) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (157.10118,18.71);(157.10118,18.71);(157.10118,18.71);(157.10118,18.71);(157.10118,18.71);(157.10118,18.71);(157.10118,18.71);(157.10118,18.71);(157.10118,18.71);(157.10118,18.71);(157.10118,18.71);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (141.06988,9.24);(141.06988,9.24);(141.06988,9.24);(141.06988,9.24);(141.06988,9.24);(141.06988,9.24);(141.06988,9.24);(141.06988,9.24);(155.08553,17.74);(155.08553,17.74);(155.08553,17.74);(155.08553,17.74);(155.08553,17.74);(155.08553,17.74);(155.08553,17.74);(155.08553,17.74);(155.08553,17.74);(155.08553,17.74);(155.08553,17.74);(155.08553,17.74);(157.10118,11.2);(157.10118,11.2);(157.10118,11.2);(157.10118,11.2);(157.10118,11.2);(157.10118,11.2);(157.10118,11.2);(157.10118,11.2);(157.10118,11.2);(157.10118,11.2);(157.10118,11.2);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(169.10118,5.18);(183.11683,7.55);(183.11683,7.55);(183.11683,7.55);(183.11683,7.55);(183.11683,7.55);(183.11683,7.55);(183.11683,7.55);(183.11683,7.55);(183.11683,7.55);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0);(185.13248,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (77.03858,49.91);(77.03858,49.91);(77.03858,49.91);(79.05423,34.03);(79.05423,34.03);(79.05423,34.03);(91.05423,33.45);(91.05423,33.45);(103.05423,15.77);(103.05423,15.77);(103.05423,15.77);(127.05423,48.25);(127.05423,48.25);(127.05423,48.25);(127.05423,48.25);(127.05423,48.25);(127.05423,48.25);(129.06988,34.24);(129.06988,34.24);(129.06988,34.24);(129.06988,34.24);(129.06988,34.24);(129.06988,34.24);(131.08553,25.78);(131.08553,25.78);(131.08553,25.78);(131.08553,25.78);(131.08553,25.78);(131.08553,25.78);(131.08553,25.78);(131.08553,25.78);(131.08553,25.78);(141.06988,35.15);(141.06988,35.15);(141.06988,35.15);(141.06988,35.15);(141.06988,35.15);(141.06988,35.15);(141.06988,35.15);(141.06988,35.15);(143.08553,14.33);(143.08553,14.33);(143.08553,14.33);(143.08553,14.33);(143.08553,14.33);(143.08553,14.33);(143.08553,14.33);(143.08553,14.33);(143.08553,14.33);(153.06988,30.73);(153.06988,30.73);(153.06988,30.73);(153.06988,30.73);(155.08553,50.55);(155.08553,50.55);(155.08553,50.55);(155.08553,50.55);(155.08553,50.55);(155.08553,50.55);(155.08553,50.55);(155.08553,50.55);(155.08553,50.55);(155.08553,50.55);(155.08553,50.55);(155.08553,50.55);(159.11683,15.72);(159.11683,15.72);(159.11683,15.72);(159.11683,15.72);(159.11683,15.72);(159.11683,15.72);(159.11683,15.72);(159.11683,15.72);(159.11683,15.72);(159.11683,15.72);(159.11683,15.72);(159.11683,15.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(169.10118,40.72);(183.11683,100.0);(183.11683,100.0);(183.11683,100.0);(183.11683,100.0);(183.11683,100.0);(183.11683,100.0);(183.11683,100.0);(183.11683,100.0);(183.11683,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (155.08662,56.6);(155.08662,56.6);(155.08662,56.6);(155.08662,56.6);(155.08662,56.6);(155.08662,56.6);(155.08662,56.6);(155.08662,56.6);(155.08662,56.6);(155.08662,56.6);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0);(183.11792,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (127.05532,13.83);(127.05532,13.83);(127.05532,13.83);(127.05532,13.83);(127.05532,13.83);(129.07097,9.94);(129.07097,9.94);(129.07097,9.94);(129.07097,9.94);(129.07097,9.94);(129.07097,9.94);(141.07097,29.3);(141.07097,29.3);(141.07097,29.3);(141.07097,29.3);(141.07097,29.3);(141.07097,29.3);(141.07097,29.3);(141.07097,29.3);(153.07097,12.56);(153.07097,12.56);(153.07097,12.56);(155.08662,79.99);(155.08662,79.99);(155.08662,79.99);(155.08662,79.99);(155.08662,79.99);(155.08662,79.99);(155.08662,79.99);(155.08662,79.99);(155.08662,79.99);(155.08662,79.99);(167.08662,100.0);(167.08662,100.0);(167.08662,100.0);(167.08662,100.0);(167.08662,100.0);(167.08662,100.0);(167.08662,100.0);(167.08662,100.0);(167.08662,100.0);(167.08662,100.0);(167.08662,100.0);(167.08662,100.0);(167.08662,100.0);(167.08662,100.0) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Roman camomile | 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