Damascenone-beta
precursor
Showing entry for Damascenone-beta
Identification
- PhytoHub ID
- PHUB000040
- Name
- Damascenone-beta
- Systematic Name
- Not Available
- Synonyms
- (2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
- Damascenone
- CAS Number
- Not Available
- Average Mass
- 190.286
- Monoisotopic Mass
- 190.1357652
- Chemical Formula
- C13H18O
- IUPAC Name
- (2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
- InChI Key
- POIARNZEYGURDG-FNORWQNLSA-N
- InChI Identifier
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+
- SMILES
C\C=C\C(=O)C1=C(C)C=CCC1(C)C
- Structure
Structure for Damascenone-beta
Calculated Properties
- Solubility (ALOGPS)
- 1.91e-01 g/l
- LogS (ALOGPS)
- -3.00
- LogP (ALOGPS)
- 4.02
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 17.07
- Refractivity
- 63.0164
- Polarizability
- 22.588273447228563
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.246642868703947
- 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
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbonyl compounds
- Direct Parent Name
- Enones
- Alternative Parent Names
- ["Acryloyl compounds", "Hydrocarbon derivatives", "Ketones", "Organic oxides"]
- External Descriptor Annotations
- ["C40 isoprenoids (tetraterpenes)", "apo carotenoid monoterpenoid", "cyclic monoterpene ketone", "enone"]
- Substituent Names
- ["Acryloyl-group", "Aliphatic homomonocyclic compound", "Enone", "Hydrocarbon derivative", "Ketone", "Organic oxide"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.975301461);(40.03074982,1.183692323);(41.03857442,7.706940137);(42.04639902,1.199885316);(51.02292522,1.245210646);(53.03857442,3.64244682);(55.05422362,1.526511167);(65.03857442,1.175790976);(67.05422362,5.244697234);(69.03348852,9.272161359);(69.06987282,1.709054371);(109.0647869,1.600109655);(120.0933466,1.632473644);(121.1011712,12.07483784);(122.1045821,1.240032022);(122.1089958,1.348575672);(147.0804361,3.725910862);(148.0882607,2.238477515);(149.0960853,7.821768082);(150.1039099,1.962576181);(151.1117345,1.991978031);(161.0960853,1.76859697);(162.1039099,1.771555053);(163.1117345,3.6711595);(164.1195591,1.333775479);(173.1324696,1.836699656);(174.1039099,3.251587873);(175.1117345,8.626842897);(176.1151403,1.181465467);(189.1273837,1.765385433);(190.1352083,3.274500356) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,2.008160089);(40.03074982,1.031639372);(41.03857442,3.16330394);(42.04639902,1.343124398);(43.05422362,0.7145491362);(51.02292522,1.105891975);(53.03857442,2.390807693);(65.03857442,0.7717587246);(67.05422362,2.958621727);(69.03348852,3.773771331);(69.06987282,1.356001991);(120.0933466,1.354942869);(121.1011712,6.543700148);(122.1089958,0.8851701208);(134.0726115,0.7218829584);(147.0804361,2.071133005);(148.0882607,1.32657514);(149.0960853,8.435277405);(150.0994934,0.9638515964);(150.1039099,1.33481676);(151.1117345,1.334700502);(161.0960853,1.160861216);(162.1039099,1.136254556);(163.1117345,3.314399572);(164.1195591,0.9955194364);(173.1324696,1.621574585);(174.1039099,2.129762509);(175.1117345,7.575788395);(176.1151403,1.037521198);(189.1273837,1.158753246);(190.1352083,2.083424402) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,2.008160089);(40.03074982,1.031639372);(41.03857442,3.16330394);(42.04639902,1.343124398);(43.05422362,0.7145491362);(51.02292522,1.105891975);(53.03857442,2.390807693);(65.03857442,0.7717587246);(67.05422362,2.958621727);(69.03348852,3.773771331);(69.06987282,1.356001991);(120.0933466,1.354942869);(121.1011712,6.543700148);(122.1089958,0.8851701208);(134.0726115,0.7218829584);(147.0804361,2.071133005);(148.0882607,1.32657514);(149.0960853,8.435277405);(150.0994934,0.9638515964);(150.1039099,1.33481676);(151.1117345,1.334700502);(161.0960853,1.160861216);(162.1039099,1.136254556);(163.1117345,3.314399572);(164.1195591,0.9955194364);(173.1324696,1.621574585);(174.1039099,2.129762509);(175.1117345,7.575788395);(176.1151403,1.037521198);(189.1273837,1.158753246);(190.1352083,2.083424402) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,2.008160089);(40.03074982,1.031639372);(41.03857442,3.16330394);(42.04639902,1.343124398);(43.05422362,0.7145491362);(51.02292522,1.105891975);(53.03857442,2.390807693);(65.03857442,0.7717587246);(67.05422362,2.958621727);(69.03348852,3.773771331);(69.06987282,1.356001991);(120.0933466,1.354942869);(121.1011712,6.543700148);(122.1089958,0.8851701208);(134.0726115,0.7218829584);(147.0804361,2.071133005);(148.0882607,1.32657514);(149.0960853,8.435277405);(150.0994934,0.9638515964);(150.1039099,1.33481676);(151.1117345,1.334700502);(161.0960853,1.160861216);(162.1039099,1.136254556);(163.1117345,3.314399572);(164.1195591,0.9955194364);(173.1324696,1.621574585);(174.1039099,2.129762509);(175.1117345,7.575788395);(176.1151403,1.037521198);(189.1273837,1.158753246);(190.1352083,2.083424402) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,2.008160089);(40.03074982,1.031639372);(41.03857442,3.16330394);(42.04639902,1.343124398);(43.05422362,0.7145491362);(51.02292522,1.105891975);(53.03857442,2.390807693);(65.03857442,0.7717587246);(67.05422362,2.958621727);(69.03348852,3.773771331);(69.06987282,1.356001991);(120.0933466,1.354942869);(121.1011712,6.543700148);(122.1089958,0.8851701208);(134.0726115,0.7218829584);(147.0804361,2.071133005);(148.0882607,1.32657514);(149.0960853,8.435277405);(150.0994934,0.9638515964);(150.1039099,1.33481676);(151.1117345,1.334700502);(161.0960853,1.160861216);(162.1039099,1.136254556);(163.1117345,3.314399572);(164.1195591,0.9955194364);(173.1324696,1.621574585);(174.1039099,2.129762509);(175.1117345,7.575788395);(176.1151403,1.037521198);(189.1273837,1.158753246);(190.1352083,2.083424402) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.2379094073);(41.03912516,3.067607587);(43.05477522,0.6711679636);(51.0234751,0.5142875332);(53.03912516,0.5297862345);(57.07042529,0.2961714311);(65.03912516,0.3622537794);(67.01838972,0.3826885868);(67.05477522,1.134994743);(69.03403978,1.786055531);(69.07042529,0.7608518517);(81.07042529,0.3785081822);(83.04968984,0.3987522577);(83.08607535,0.2794141654);(105.0704253,0.6400263243);(107.0860754,0.5710580614);(109.0653399,0.2614265695);(109.1017254,0.4379686931);(123.08099,0.3464331621);(123.1173755,1.03144358);(125.09664,0.2597567737);(127.1122901,0.2328842688);(139.1122901,0.4612961449);(147.08099,0.245605014);(149.09664,4.516044036);(151.1122901,1.956149905);(163.1122901,0.8547443724);(165.1279402,1.962763479);(173.1330255,10.19738111);(175.1122901,1.361812571);(191.1435902,63.86275668) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,1.302331099);(41.03912516,5.475864957);(43.05477522,0.8790002796);(51.0234751,4.346049792);(53.03912516,1.356714126);(57.07042529,2.201430137);(65.03912516,6.221931636);(67.05477522,5.210610523);(69.03403978,5.623612735);(69.07042529,2.962072168);(81.07042529,3.755967612);(83.04968984,1.257575109);(83.08607535,1.880384219);(105.0704253,1.090872038);(107.0496898,1.453042733);(107.0860754,2.619108679);(109.0653399,1.921175953);(109.1017254,0.8959389266);(123.08099,0.9995058151);(123.1173755,2.220239405);(125.09664,1.108049459);(133.0653399,0.9134159936);(135.08099,1.174827987);(139.1122901,1.043629809);(147.08099,0.795807696);(149.09664,11.86795665);(151.1122901,4.791434173);(165.1279402,2.038903277);(173.1330255,5.367856697);(175.1122901,1.729859128);(191.1435902,15.49483119) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.6609297011);(41.03912516,22.77961046);(43.05477522,2.306238413);(51.0234751,7.230529093);(53.03912516,3.837398641);(57.07042529,3.866108957);(59.08607535,0.8470325077);(65.03912516,9.721965419);(67.01838972,1.846788217);(67.05477522,8.749190373);(69.03403978,3.801847442);(69.07042529,3.219729132);(81.07042529,7.195812961);(83.04968984,0.6296962238);(83.08607535,1.748963331);(85.10172542,0.8470325077);(89.03912516,1.40836422);(93.07042529,0.7840923569);(105.0704253,3.215836487);(107.0496898,1.23793193);(107.0860754,2.901994098);(109.0653399,1.525055184);(115.0547752,0.5467576298);(123.08099,1.892353204);(123.1173755,0.546827379);(131.0860754,0.8545290579);(133.0653399,0.6302777325);(133.1017254,1.067766772);(149.09664,1.388364999);(151.1122901,1.182042816);(175.1122901,1.528932756) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0476468093);(39.0234751,0.4001624646);(41.03912516,6.162325406);(49.00782503,0.0127164001);(55.05477522,0.0305800963);(57.07042529,0.0074908256);(65.00273965,0.0252058561);(67.01838972,1.054009064);(67.05477522,0.0231053181);(81.03403978,0.0473311512);(81.07042529,0.0307203827);(83.04968984,0.0235903704);(83.08607535,0.0074908256);(105.0704253,0.016217797);(107.0496898,0.0286704744);(107.0860754,0.0839071108);(121.0653399,0.0257239696);(121.1017254,1.874706938);(123.08099,0.0105949285);(123.1173755,0.0261226019);(131.0496898,0.0093382902);(133.0653399,0.1005451035);(145.0653399,0.0075830522);(145.1017254,0.0767390813);(147.08099,2.843365137);(149.09664,6.483616921);(161.09664,0.1606544757);(163.1122901,1.411971337);(171.1173755,2.677185756);(173.09664,0.5513713459);(189.1279402,75.73931071) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.2816492972);(39.0234751,1.463167091);(41.03912516,14.62947903);(49.00782503,0.211477389);(55.05477522,0.1468386884);(63.0234751,0.0479352261);(65.00273965,0.2000743803);(67.01838972,3.322782151);(67.05477522,0.0650812414);(81.03403978,0.4978070905);(81.07042529,0.2028803987);(83.04968984,0.1164613989);(105.0704253,0.09747222);(107.0496898,0.1437980025);(109.0653399,0.0419830371);(121.0653399,0.090229809);(121.1017254,7.34239875);(123.08099,0.1475534865);(123.1173755,0.1401849422);(125.09664,0.0473644113);(131.0496898,0.04379195);(133.0653399,0.2005243729);(137.09664,0.1032170438);(145.1017254,0.6830326667);(147.08099,5.214826806);(149.09664,4.553051791);(161.09664,0.1789016065);(163.1122901,5.779677623);(171.1173755,2.22399415);(173.09664,0.988999361);(189.1279402,50.79336459) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,5.477003259);(41.00273965,0.6125749991);(41.03912516,12.4534125);(49.00782503,0.63377609);(55.05477522,1.129993526);(65.00273965,1.781913971);(65.03912516,0.7932606908);(67.01838972,4.69870099);(79.05477522,0.5468836613);(81.03403978,3.845758399);(81.07042529,2.35571504);(105.0340398,0.5852359919);(105.0704253,5.444769635);(107.0496898,1.978272578);(107.0860754,1.011190901);(109.0653399,0.8946952237);(121.0653399,1.406986973);(121.1017254,10.60457837);(123.08099,0.6602648984);(131.0496898,2.457535412);(133.0653399,6.590932082);(137.09664,0.5875282842);(139.1122901,0.5264337727);(147.08099,10.42640887);(149.09664,7.408714606);(157.0653399,1.167815586);(161.09664,0.6536041434);(163.1122901,2.842669692);(171.1173755,2.207025587);(173.09664,5.624793452);(189.1279402,2.591550817) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (121.10227,22.99);(121.10227,22.99);(121.10227,22.99);(121.10227,22.99);(121.10227,22.99);(121.10227,22.99);(189.12849,100.0);(189.12849,100.0);(189.12849,100.0);(189.12849,100.0);(189.12849,100.0);(189.12849,100.0);(189.12849,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (121.10227,100.0);(121.10227,100.0);(121.10227,100.0);(121.10227,100.0);(121.10227,100.0);(121.10227,100.0);(123.11792,16.14);(123.11792,16.14);(123.11792,16.14);(123.11792,16.14);(123.11792,16.14);(123.11792,16.14);(147.08154,6.74);(147.08154,6.74);(147.08154,6.74);(147.08154,6.74);(147.08154,6.74);(189.12849,10.47);(189.12849,10.47);(189.12849,10.47);(189.12849,10.47);(189.12849,10.47);(189.12849,10.47);(189.12849,10.47) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,14.18);(49.00837,24.25);(65.00329,36.73);(67.01894,8.67);(105.07097,100.0);(105.07097,100.0);(107.08662,41.19);(107.08662,41.19);(107.08662,41.19);(121.10227,71.01);(121.10227,71.01);(121.10227,71.01);(121.10227,71.01);(121.10227,71.01);(121.10227,71.01);(123.11792,14.72);(123.11792,14.72);(123.11792,14.72);(123.11792,14.72);(123.11792,14.72);(123.11792,14.72);(131.05024,14.13);(131.05024,14.13);(131.05024,14.13);(147.08154,26.24);(147.08154,26.24);(147.08154,26.24);(147.08154,26.24);(147.08154,26.24);(187.11284,9.41);(187.11284,9.41) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (79.05423,7.5);(107.08553,7.73);(121.10118,78.04);(121.10118,78.04);(121.10118,78.04);(121.10118,78.04);(121.10118,78.04);(121.10118,78.04);(121.10118,78.04);(123.11683,19.62);(123.11683,19.62);(123.11683,19.62);(123.11683,19.62);(123.11683,19.62);(123.11683,19.62);(123.11683,19.62);(147.11683,7.45);(147.11683,7.45);(149.09609,10.01);(149.09609,10.01);(149.09609,10.01);(149.09609,10.01);(149.09609,10.01);(149.09609,10.01);(149.09609,10.01);(149.09609,10.01);(149.09609,10.01);(149.09609,10.01);(149.09609,10.01);(149.09609,10.01);(163.11174,59.95);(163.11174,59.95);(163.11174,59.95);(163.11174,59.95);(163.11174,59.95);(163.11174,59.95);(163.11174,59.95);(165.12739,21.07);(165.12739,21.07);(165.12739,21.07);(165.12739,21.07);(165.12739,21.07);(165.12739,21.07);(165.12739,21.07);(165.12739,21.07);(173.13248,10.33);(173.13248,10.33);(173.13248,10.33);(173.13248,10.33);(173.13248,10.33);(173.13248,10.33);(173.13248,10.33);(191.14304,100.0);(191.14304,100.0);(191.14304,100.0);(191.14304,100.0);(191.14304,100.0);(191.14304,100.0);(191.14304,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,10.9);(55.05423,29.61);(57.06988,17.06);(67.05423,21.09);(67.05423,21.09);(69.03349,10.12);(79.05423,14.98);(81.06988,15.46);(81.06988,15.46);(83.08553,15.05);(95.08553,11.25);(95.08553,11.25);(97.10118,14.24);(97.10118,14.24);(105.06988,23.08);(105.06988,23.08);(107.04914,9.29);(107.04914,9.29);(107.04914,9.29);(107.08553,39.58);(109.06479,18.41);(109.06479,18.41);(109.06479,18.41);(109.10118,12.68);(109.10118,12.68);(121.10118,100.0);(121.10118,100.0);(121.10118,100.0);(121.10118,100.0);(121.10118,100.0);(121.10118,100.0);(121.10118,100.0);(123.11683,59.07);(123.11683,59.07);(123.11683,59.07);(123.11683,59.07);(123.11683,59.07);(123.11683,59.07);(123.11683,59.07);(125.13248,18.42);(125.13248,18.42);(125.13248,18.42);(125.13248,18.42);(125.13248,18.42);(125.13248,18.42);(125.13248,18.42);(135.08044,22.08);(135.08044,22.08);(135.08044,22.08);(147.11683,11.25);(147.11683,11.25);(149.09609,39.09);(149.09609,39.09);(149.09609,39.09);(149.09609,39.09);(149.09609,39.09);(149.09609,39.09);(149.09609,39.09);(149.09609,39.09);(149.09609,39.09);(149.09609,39.09);(149.09609,39.09);(149.09609,39.09);(151.11174,9.27);(151.11174,9.27);(151.11174,9.27);(151.11174,9.27);(151.11174,9.27);(151.11174,9.27);(151.11174,9.27);(151.11174,9.27);(151.11174,9.27);(151.11174,9.27);(157.10118,9.14);(157.10118,9.14);(157.10118,9.14);(161.09609,9.07);(161.09609,9.07);(161.09609,9.07);(163.11174,14.72);(163.11174,14.72);(163.11174,14.72);(163.11174,14.72);(163.11174,14.72);(163.11174,14.72);(163.11174,14.72);(165.12739,40.83);(165.12739,40.83);(165.12739,40.83);(165.12739,40.83);(165.12739,40.83);(165.12739,40.83);(165.12739,40.83);(165.12739,40.83);(173.13248,19.21);(173.13248,19.21);(173.13248,19.21);(173.13248,19.21);(173.13248,19.21);(173.13248,19.21);(173.13248,19.21);(189.12739,15.01);(189.12739,15.01);(191.14304,45.92);(191.14304,45.92);(191.14304,45.92);(191.14304,45.92);(191.14304,45.92);(191.14304,45.92);(191.14304,45.92) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,21.08);(41.00219,13.5);(41.03858,40.06);(55.05423,37.69);(63.02293,13.79);(65.03858,56.79);(65.03858,56.79);(67.05423,19.67);(67.05423,19.67);(69.06988,11.01);(69.06988,11.01);(79.05423,47.87);(81.06988,59.2);(81.06988,59.2);(91.05423,13.47);(95.08553,15.36);(95.08553,15.36);(103.05423,11.2);(105.03349,10.52);(105.03349,10.52);(105.03349,10.52);(105.06988,86.43);(105.06988,86.43);(107.04914,10.35);(107.04914,10.35);(107.04914,10.35);(107.08553,36.45);(115.05423,10.51);(121.10118,100.0);(121.10118,100.0);(121.10118,100.0);(121.10118,100.0);(121.10118,100.0);(121.10118,100.0);(121.10118,100.0);(123.11683,11.74);(123.11683,11.74);(123.11683,11.74);(123.11683,11.74);(123.11683,11.74);(123.11683,11.74);(123.11683,11.74);(131.04914,31.49);(131.04914,31.49);(131.04914,31.49);(135.08044,18.19);(135.08044,18.19);(135.08044,18.19);(147.08044,15.8);(147.08044,15.8);(147.08044,15.8);(147.08044,15.8);(147.08044,15.8);(147.08044,15.8);(147.08044,15.8);(147.08044,15.8);(147.08044,15.8);(147.11683,11.39);(147.11683,11.39);(149.09609,25.9);(149.09609,25.9);(149.09609,25.9);(149.09609,25.9);(149.09609,25.9);(149.09609,25.9);(149.09609,25.9);(149.09609,25.9);(149.09609,25.9);(149.09609,25.9);(149.09609,25.9);(149.09609,25.9);(151.11174,11.64);(151.11174,11.64);(151.11174,11.64);(151.11174,11.64);(151.11174,11.64);(151.11174,11.64);(151.11174,11.64);(151.11174,11.64);(151.11174,11.64);(151.11174,11.64);(157.10118,25.01);(157.10118,25.01);(157.10118,25.01);(189.12739,11.64);(189.12739,11.64) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show | |
| Grape | Fruit, Berries | Publications | Show | |
| Grape wine | Beverages, Alcoholic | Publications | Show | |
| Lichee | Fruit, Tropical fruits | Publications | Show | |
| Pineapple | Fruit, Tropical fruits | 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