Elemicin
precursor
Showing entry for Elemicin
Identification
- PhytoHub ID
- PHUB001906
- Name
- Elemicin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 487-11-6
- Average Mass
- 208.257
- Monoisotopic Mass
- 208.109944375
- Chemical Formula
- C12H16O3
- IUPAC Name
- 1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene
- InChI Key
- BPLQKQKXWHCZSS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
- SMILES
COC1=CC(CC=C)=CC(OC)=C1OC
- Structure
Structure for Elemicin
Calculated Properties
- Solubility (ALOGPS)
- 1.44e-01 g/l
- LogS (ALOGPS)
- -3.16
- LogP (ALOGPS)
- 3.03
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 5
- Polar Surface Area
- 27.69
- Refractivity
- 59.734899999999996
- Polarizability
- 22.67644838554624
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.445994562074973
- 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
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenol ethers
- Super-class
- Benzenoids
- Sub-class
- Anisoles
- Direct Parent Name
- Anisoles
- Alternative Parent Names
- ["Alkyl aryl ethers", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds"]
- External Descriptor Annotations
- ["Monolignols", "olefinic compound"]
- Substituent Names
- ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenoxy compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.503335928);(27.02292522,3.149568534);(41.03857442,1.984139452);(79.05422362,1.440689146);(107.0491377,1.404894469);(122.0726115,0.7739125408);(123.0804361,0.8702454366);(137.059701,1.292096083);(151.0753502,1.590218268);(163.0753502,2.605825714);(164.0831748,1.333345288);(165.0909994,2.627390125);(166.0624397,1.183927146);(167.0702643,2.926738423);(168.0780889,2.200448745);(169.0859135,0.7623647069);(176.0831748,2.187314381);(177.0909994,2.345900232);(178.098824,3.651855362);(179.1066486,1.401389925);(180.0780889,2.015884183);(180.1144732,1.592475411);(181.0859135,3.231076074);(182.0937381,1.478872214);(183.1015627,0.7588884543);(192.0780889,3.361504638);(193.0859135,9.225627012);(194.0893218,1.16434873);(207.1015627,1.44753998);(208.1093873,6.454981412);(209.1128006,0.8898325527) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.503335928);(27.02292522,3.149568534);(41.03857442,1.984139452);(79.05422362,1.440689146);(107.0491377,1.404894469);(122.0726115,0.7739125408);(123.0804361,0.8702454366);(137.059701,1.292096083);(151.0753502,1.590218268);(163.0753502,2.605825714);(164.0831748,1.333345288);(165.0909994,2.627390125);(166.0624397,1.183927146);(167.0702643,2.926738423);(168.0780889,2.200448745);(169.0859135,0.7623647069);(176.0831748,2.187314381);(177.0909994,2.345900232);(178.098824,3.651855362);(179.1066486,1.401389925);(180.0780889,2.015884183);(180.1144732,1.592475411);(181.0859135,3.231076074);(182.0937381,1.478872214);(183.1015627,0.7588884543);(192.0780889,3.361504638);(193.0859135,9.225627012);(194.0893218,1.16434873);(207.1015627,1.44753998);(208.1093873,6.454981412);(209.1128006,0.8898325527) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.2294727602);(41.03912516,2.282329768);(47.04968984,0.0060321467);(51.0234751,0.0412785737);(57.03403978,0.1321330842);(59.04968984,0.0169026284);(65.03912516,0.0364259805);(87.04460446,0.0145714766);(91.05477522,0.0108964196);(103.0759046,0.0046443088);(105.0340398,0.0147678762);(107.0496898,0.0250597478);(121.0653399,0.1075372732);(123.08099,0.0364451628);(131.0496898,0.0052901641);(133.0653399,0.0047569599);(145.0653399,0.024040323);(147.08099,0.0324804863);(151.0759046,0.1362130239);(153.0915547,0.123932021);(161.0602545,0.0165492263);(163.0759046,0.184928825);(167.0708192,0.0603135685);(169.0864693,0.9092107826);(175.0759046,0.0105850997);(177.0551691,0.004220057);(177.0915547,2.978223682);(179.1072047,1.065623994);(183.1021193,1.329867877);(193.0864693,7.450454189);(209.1177694,82.70481251) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,1.325151327);(41.03912516,9.007844409);(47.04968984,0.5748452464);(51.0234751,0.4642777451);(57.03403978,0.2478909116);(59.04968984,0.2296294581);(65.03912516,1.487713231);(73.0289544,0.2110351053);(87.04460446,0.5474336964);(89.06025453,1.624158538);(91.05477522,0.4269979813);(103.0759046,0.2104799329);(105.0340398,0.6845065836);(107.0496898,0.4597597247);(121.0653399,2.502152287);(123.08099,0.7293066122);(131.0496898,0.2386376519);(133.0653399,0.2258109606);(145.0653399,0.0861627315);(147.08099,0.2925924664);(151.0759046,0.9426212972);(153.0915547,0.3259342327);(161.0602545,0.2292961103);(163.0759046,5.319617844);(167.0708192,0.1504645866);(169.0864693,1.910085367);(177.0915547,5.783239853);(179.1072047,1.473409775);(183.1021193,1.333813261);(193.0864693,13.80569967);(209.1177694,47.1494314) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.030025074);(41.03912516,13.36568135);(51.0234751,4.054882052);(57.03403978,0.6286207209);(65.03912516,10.185455);(67.05477522,1.055734602);(81.03403978,3.026446268);(83.04968984,0.9299757798);(87.04460446,0.5249342051);(91.05477522,4.104619906);(105.0340398,0.4999488193);(107.0496898,5.7043962);(121.0653399,5.413992035);(123.08099,0.9673758168);(131.0496898,1.383828341);(133.0653399,1.035097385);(137.0602545,0.5494885391);(145.0653399,2.254247108);(147.0446045,1.233820226);(147.08099,3.275296632);(153.0915547,1.020006975);(161.0602545,1.740165589);(163.0759046,13.21768599);(167.0708192,1.289230465);(169.0864693,2.04432174);(175.0759046,0.7775271006);(177.0551691,1.87394796);(177.0915547,3.87837595);(179.1072047,1.6911421);(193.0864693,10.26697541);(209.1177694,0.9767546628) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.2604888108);(31.01838972,0.2912513027);(39.0234751,0.0251650915);(41.00273965,0.0014825827);(49.00782503,0.0012971668);(55.01838972,0.1062945906);(57.03403978,0.0668096814);(63.0234751,0.001898736);(65.03912516,0.0012254132);(85.0289544,0.0044543713);(87.04460446,0.0009322209);(89.03912516,0.0020939279);(101.0602545,0.0022592228);(103.0183897,0.0036417933);(105.0340398,0.0075715534);(119.0496898,0.0165001814);(121.0653399,0.0735902214);(135.0446045,0.0030482578);(145.0653399,0.0121717585);(149.0602545,0.0192885348);(151.0759046,0.1276416279);(159.0446045,0.0006350142);(161.0602545,0.1291298358);(165.0551691,0.0302060989);(167.0708192,0.1665353573);(175.0395191,0.0153680309);(175.0759046,1.080953686);(177.0915547,0.8128572691);(181.0864693,0.3262416661);(191.0708192,2.805932412);(207.1021193,93.60303358) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.7235248185);(31.01838972,0.3683200875);(39.0234751,0.0943074577);(41.00273965,0.1813020165);(55.01838972,0.9173385076);(57.03403978,0.3016824536);(63.0234751,0.1154021815);(65.03912516,0.0585584567);(85.0289544,0.0960769179);(89.03912516,0.3711905948);(91.05477522,0.0651025317);(105.0340398,0.1526150261);(117.0340398,0.0754706086);(119.0496898,5.180824042);(121.0653399,2.369128201);(131.0496898,0.0242410221);(133.0289544,0.07371315);(135.0446045,0.416745237);(145.0653399,0.2090535676);(149.0602545,4.632776072);(151.0759046,2.282669096);(159.0446045,0.0521615986);(161.0602545,3.997775724);(165.0551691,0.3434591696);(167.0708192,0.3570058921);(175.0395191,0.5624581055);(175.0759046,3.64988762);(177.0915547,3.116598179);(181.0864693,0.7747425862);(191.0708192,18.50675201);(207.1021193,49.92911707) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (31.01838972,1.185590184);(39.0234751,0.5099680679);(41.00273965,0.5506592284);(45.03403978,0.5901474703);(55.01838972,9.301838731);(57.03403978,1.513104106);(63.0234751,1.542745307);(65.03912516,1.729681206);(75.0234751,0.4939254096);(79.01838972,0.9899331337);(85.0289544,3.283501844);(87.04460446,0.4336048104);(89.03912516,5.414934169);(91.05477522,3.025532939);(103.0183897,1.749442823);(105.0340398,8.16311739);(119.0496898,9.572158591);(121.0653399,7.353024034);(129.0340398,1.129501684);(131.0496898,3.223981196);(135.0446045,5.83436999);(145.0289544,2.392913196);(149.0602545,1.204373544);(151.0759046,1.073233718);(159.0446045,0.6491375866);(161.0602545,15.68045304);(175.0395191,2.804602338);(175.0759046,0.9449353813);(177.0915547,0.7472183855);(191.0708192,6.45104068);(207.1021193,0.4613298208) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (177.09101,5.54);(177.09101,5.54);(177.09101,5.54);(177.09101,5.54);(177.09101,5.54);(177.09101,5.54);(193.08592,5.21);(193.08592,5.21);(193.08592,5.21);(193.08592,5.21);(193.08592,5.21);(193.08592,5.21);(193.08592,5.21);(193.08592,5.21);(193.08592,5.21);(193.08592,5.21);(193.08592,5.21);(193.08592,5.21);(193.08592,5.21);(193.08592,5.21);(193.08592,5.21);(193.08592,5.21);(209.11722,100.0);(209.11722,100.0);(209.11722,100.0);(209.11722,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,5.79);(121.06479,4.58);(121.06479,4.58);(123.08044,7.0);(137.05971,5.67);(153.05462,7.79);(153.05462,7.79);(167.07027,9.53);(167.07027,9.53);(167.07027,9.53);(167.07027,9.53);(169.08592,28.32);(169.08592,28.32);(169.08592,28.32);(169.08592,28.32);(177.09101,13.33);(177.09101,13.33);(177.09101,13.33);(177.09101,13.33);(177.09101,13.33);(177.09101,13.33);(181.08592,6.2);(181.08592,6.2);(183.10157,5.76);(183.10157,5.76);(193.08592,9.82);(193.08592,9.82);(193.08592,9.82);(193.08592,9.82);(193.08592,9.82);(193.08592,9.82);(193.08592,9.82);(193.08592,9.82);(193.08592,9.82);(193.08592,9.82);(193.08592,9.82);(193.08592,9.82);(193.08592,9.82);(193.08592,9.82);(193.08592,9.82);(193.08592,9.82);(209.11722,100.0);(209.11722,100.0);(209.11722,100.0);(209.11722,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,59.14);(41.03858,18.68);(51.02293,29.1);(57.03349,16.33);(59.04914,14.2);(63.02293,27.58);(65.03858,78.14);(67.05423,82.71);(77.03858,60.14);(79.01784,19.79);(79.05423,41.93);(79.05423,41.93);(81.03349,16.3);(81.06988,21.46);(89.03858,26.44);(91.05423,100.0);(93.06988,24.88);(105.03349,19.69);(105.03349,19.69);(107.04914,38.94);(107.04914,38.94);(107.04914,38.94);(109.06479,26.99);(109.06479,26.99);(109.06479,26.99);(119.04914,47.46);(121.06479,54.88);(121.06479,54.88);(123.08044,31.93);(135.08044,21.4);(135.08044,21.4);(193.08592,36.74);(193.08592,36.74);(193.08592,36.74);(193.08592,36.74);(193.08592,36.74);(193.08592,36.74);(193.08592,36.74);(193.08592,36.74);(193.08592,36.74);(193.08592,36.74);(193.08592,36.74);(193.08592,36.74);(193.08592,36.74);(193.08592,36.74);(193.08592,36.74);(193.08592,36.74) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (207.10267,100.0);(207.10267,100.0);(207.10267,100.0);(207.10267,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (145.06589,7.18);(145.06589,7.18);(149.0608,6.91);(161.0608,13.39);(161.0608,13.39);(161.0608,13.39);(161.0608,13.39);(163.07645,5.53);(163.07645,5.53);(163.07645,5.53);(175.07645,100.0);(175.07645,100.0);(175.07645,100.0);(175.07645,100.0);(175.07645,100.0);(191.07137,40.29);(191.07137,40.29);(191.07137,40.29);(191.07137,40.29);(191.07137,40.29);(191.07137,40.29);(191.07137,40.29);(191.07137,40.29);(191.07137,40.29);(205.08702,23.76);(205.08702,23.76);(207.10267,89.65);(207.10267,89.65);(207.10267,89.65);(207.10267,89.65) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,19.99);(49.00837,26.23);(55.01894,85.8);(57.03459,39.44);(63.02402,100.0);(65.03967,86.16);(67.05532,68.33);(101.0608,22.97);(105.03459,14.59);(107.05024,29.54);(107.05024,29.54);(119.05024,48.44);(119.05024,48.44);(133.06589,22.97);(147.04515,16.93);(161.0608,34.73);(161.0608,34.73);(161.0608,34.73);(161.0608,34.73);(163.07645,28.25);(163.07645,28.25);(163.07645,28.25);(175.04007,15.34);(191.07137,23.98);(191.07137,23.98);(191.07137,23.98);(191.07137,23.98);(191.07137,23.98);(191.07137,23.98);(191.07137,23.98);(191.07137,23.98);(191.07137,23.98);(205.08702,98.89);(205.08702,98.89) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Banana | Fruit, Tropical fruits | Publications | Show | |
| Nutmeg | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Elemicin | Methoxyeugenol | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C11H14O3 | 194.094294311 |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|