Calamenene
precursor
Showing entry for Calamenene
Identification
- PhytoHub ID
- PHUB000109
- Name
- Calamenene
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 202.341
- Monoisotopic Mass
- 202.172150708
- Chemical Formula
- C15H22
- IUPAC Name
- (1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
- InChI Key
- PGTJIOWQJWHTJJ-STQMWFEESA-N
- InChI Identifier
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1
- SMILES
CC(C)[C@@H]1CC[C@H](C)C2=CC=C(C)C=C12
- Structure
Structure for Calamenene
Calculated Properties
- Solubility (ALOGPS)
- 1.57e-04 g/l
- LogS (ALOGPS)
- -6.11
- LogP (ALOGPS)
- 5.60
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 66.8282
- Polarizability
- 25.711971584940784
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- No
- 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
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
- ["Aromatic hydrocarbons", "Polycyclic hydrocarbons", "Tetralins", "Unsaturated hydrocarbons"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aromatic homopolycyclic compound", "Aromatic hydrocarbon", "Benzenoid", "Cadinane sesquiterpenoid", "Hydrocarbon", "Polycyclic hydrocarbon", "Sesquiterpenoid", "Tetralin", "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 | (41.03857442,2.900977753);(43.05422362,6.992895388);(55.05422362,0.8376678576);(91.05422362,0.7412285572);(117.0698728,1.675728085);(118.0776974,1.301435469);(119.085522,1.117333864);(131.085522,1.456451822);(143.085522,1.533334211);(144.0933466,1.341113331);(145.1011712,3.465235995);(146.1089958,1.337993955);(147.1168204,1.914268052);(158.1089958,1.706157099);(159.1168204,34.6633323);(160.120224,4.734225632);(160.124645,2.691033934);(161.1324696,2.359620403);(162.1402942,0.9177955006);(163.1481188,0.8655760661);(172.124645,1.232706522);(173.1324696,3.103815324);(174.1402942,2.226822052);(175.1481188,1.611331401);(176.1559434,0.9821817892);(177.163768,0.7411882405);(186.1402942,2.443588243);(187.1481188,8.937921445);(188.1515264,1.426181766);(201.163768,0.9112588766);(202.1715926,1.829599064) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05477522,0.2056523732);(53.03912516,0.1234934883);(55.05477522,0.1759460896);(57.07042529,2.366377849);(67.05477522,0.1447140627);(69.07042529,0.5907287909);(71.08607535,1.179057486);(83.08607535,0.5926683443);(85.10172542,1.786571043);(93.07042529,0.1863381077);(95.08607535,0.1333953978);(97.10172542,0.1318526359);(99.11737548,0.1318526359);(105.0704253,0.1311613281);(107.0860754,0.1299795339);(109.1017254,0.2219247554);(111.1173755,0.5142028694);(117.0704253,0.6239008483);(119.0860754,1.87898226);(145.1017254,0.3189687177);(147.1173755,2.409462242);(149.1330255,0.2201803307);(151.1486756,0.2378261981);(159.1173755,2.720358838);(161.1330255,6.094654639);(163.1486756,0.531865227);(173.1330255,0.4460879347);(175.1486756,1.06004045);(177.1643257,0.5172188577);(187.1486756,1.341414767);(203.1799757,72.8531219) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,0.6797888474);(43.05477522,1.183711824);(53.03912516,1.06357173);(55.05477522,0.8433159722);(57.07042529,14.17274814);(59.08607535,0.6915597588);(67.05477522,0.7196745872);(69.07042529,2.025754618);(71.08607535,3.111985078);(81.07042529,1.000101884);(83.08607535,2.11396275);(85.10172542,4.252410488);(93.07042529,0.4925808866);(111.1173755,1.209593254);(117.0704253,2.549932308);(119.0860754,4.829632825);(121.1017254,0.4645593127);(123.1173755,0.3996951411);(133.1017254,0.5089432906);(145.1017254,4.664362327);(147.1173755,12.12072025);(151.1486756,0.493886605);(153.1643257,0.3813173931);(159.1173755,5.051576435);(161.1330255,6.426907738);(163.1486756,1.13487587);(173.1330255,1.95774466);(175.1486756,3.808266729);(177.1643257,2.764830586);(187.1486756,2.204277502);(203.1799757,16.67771121) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,4.627630903);(43.05477522,1.835568346);(53.03912516,5.01023653);(55.05477522,3.166552424);(57.07042529,12.259847);(59.08607535,1.373853366);(67.05477522,3.636628234);(69.07042529,5.095343527);(71.08607535,2.291182558);(81.07042529,3.054609143);(83.08607535,2.715890654);(85.10172542,1.72829773);(93.07042529,1.998134095);(95.08607535,1.479148052);(97.10172542,1.567659514);(99.11737548,1.567659514);(103.0547752,1.101210685);(117.0704253,5.76193705);(119.0860754,3.4375754);(121.1017254,1.149931842);(123.1173755,0.9714449777);(131.0860754,2.722423773);(145.1017254,2.272787866);(147.1173755,3.74382068);(159.1173755,3.255827697);(161.1330255,1.376548053);(163.1486756,1.534141762);(173.1330255,3.133466875);(175.1486756,2.948292893);(177.1643257,3.072451948);(187.1486756,10.1098969) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (27.0234751,0.0445413213);(39.0234751,0.0590097177);(53.03912516,0.0115524181);(57.07042529,0.0174019743);(65.03912516,0.0539707411);(67.05477522,0.0089992736);(69.07042529,0.1642011079);(81.07042529,0.0074482222);(83.08607535,0.0677797154);(85.10172542,0.0079773667);(91.05477522,0.0157202905);(109.1017254,0.010941678);(115.0547752,0.007866863);(117.0704253,0.0679328498);(119.0860754,0.0079773667);(131.0860754,0.1638037856);(133.1017254,0.0067097686);(135.1173755,0.0539707411);(143.0860754,0.0107939126);(145.1017254,0.1455657348);(147.1173755,0.0079773667);(149.1330255,0.0114951082);(151.1486756,0.0071146053);(157.1017254,0.043786473);(159.1173755,0.3147389686);(161.1330255,0.1311646259);(171.1173755,0.0402579566);(173.1330255,0.3103933612);(175.1486756,0.1749872156);(185.1330255,0.4990268453);(201.1643257,97.52489262) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (39.0234751,0.098460053);(41.03912516,0.0344613311);(43.05477522,0.0527949719);(53.03912516,0.0598770257);(55.05477522,0.0358340635);(57.07042529,0.0796542029);(65.03912516,0.0805849206);(69.07042529,0.4008180781);(81.07042529,0.0848185613);(83.08607535,0.1465812823);(85.10172542,0.0893285997);(91.05477522,0.0435127946);(109.1017254,0.0843801701);(115.0547752,0.0854844285);(117.0704253,0.1476015901);(119.0860754,0.0893285997);(131.0860754,0.4001930037);(135.1173755,0.0805849206);(143.0860754,0.1194598397);(145.1017254,0.4272141902);(147.1173755,0.0893285997);(149.1330255,0.0593804354);(151.1486756,0.0441426239);(157.1017254,0.8279195196);(159.1173755,2.76544535);(161.1330255,0.5852003849);(171.1173755,0.2324036095);(173.1330255,0.4585340772);(175.1486756,0.5497587043);(185.1330255,1.351080983);(201.1643257,90.39583309) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,0.759115769);(41.03912516,0.3895048372);(49.00782503,0.3963782547);(53.03912516,0.5074179245);(55.05477522,1.037321897);(57.07042529,0.5187816512);(65.03912516,0.5425109633);(69.07042529,1.594258348);(81.07042529,0.8292880438);(83.08607535,0.9192106973);(85.10172542,0.3947904367);(109.1017254,0.8242819338);(115.0547752,1.144912669);(117.0704253,1.481010463);(119.0860754,0.3947904367);(131.0860754,1.285600686);(135.1173755,0.5425109633);(141.0704253,0.6215002533);(143.0860754,4.486607896);(145.1017254,4.232899016);(147.1173755,0.3947904367);(151.1486756,0.3763542876);(157.1017254,4.461727386);(159.1173755,8.261342486);(161.1330255,4.160159597);(169.1017254,7.894270887);(171.1173755,5.400955738);(173.1330255,5.725612959);(175.1486756,4.055445897);(185.1330255,20.82846392);(201.1643257,15.53818327) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (91.05423,8.07);(91.05423,8.07);(91.05423,8.07);(91.05423,8.07);(91.05423,8.07);(91.05423,8.07);(119.08553,4.23);(119.08553,4.23);(119.08553,4.23);(119.08553,4.23);(119.08553,4.23);(145.10118,8.69);(145.10118,8.69);(145.10118,8.69);(145.10118,8.69);(145.10118,8.69);(145.10118,8.69);(145.10118,8.69);(145.10118,8.69);(145.10118,8.69);(145.10118,8.69);(159.11683,10.32);(159.11683,10.32);(159.11683,10.32);(159.11683,10.32);(159.11683,10.32);(159.11683,10.32);(159.11683,10.32);(159.11683,10.32);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(161.13248,45.0);(203.17943,100.0);(203.17943,100.0);(203.17943,100.0);(203.17943,100.0);(203.17943,100.0);(203.17943,100.0);(203.17943,100.0);(203.17943,100.0);(203.17943,100.0);(203.17943,100.0);(203.17943,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.05423,9.02);(55.05423,16.01);(55.05423,16.01);(69.06988,15.29);(69.06988,15.29);(79.05423,8.81);(79.05423,8.81);(79.05423,8.81);(79.05423,8.81);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(93.06988,46.4);(93.06988,46.4);(93.06988,46.4);(93.06988,46.4);(93.06988,46.4);(95.08553,12.05);(95.08553,12.05);(95.08553,12.05);(95.08553,12.05);(95.08553,12.05);(105.06988,18.67);(105.06988,18.67);(105.06988,18.67);(119.08553,28.19);(119.08553,28.19);(119.08553,28.19);(119.08553,28.19);(119.08553,28.19);(121.10118,8.2);(121.10118,8.2);(121.10118,8.2);(121.10118,8.2);(133.10118,9.06);(133.10118,9.06);(133.10118,9.06);(133.10118,9.06);(133.10118,9.06);(145.10118,18.5);(145.10118,18.5);(145.10118,18.5);(145.10118,18.5);(145.10118,18.5);(145.10118,18.5);(145.10118,18.5);(145.10118,18.5);(145.10118,18.5);(145.10118,18.5);(147.11683,13.08);(147.11683,13.08);(147.11683,13.08);(147.11683,13.08);(147.11683,13.08);(147.11683,13.08);(147.11683,13.08);(147.11683,13.08);(147.11683,13.08);(159.11683,16.39);(159.11683,16.39);(159.11683,16.39);(159.11683,16.39);(159.11683,16.39);(159.11683,16.39);(159.11683,16.39);(159.11683,16.39);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(161.13248,28.61);(163.14813,8.37);(163.14813,8.37);(163.14813,8.37);(163.14813,8.37);(163.14813,8.37);(203.17943,55.05);(203.17943,55.05);(203.17943,55.05);(203.17943,55.05);(203.17943,55.05);(203.17943,55.05);(203.17943,55.05);(203.17943,55.05);(203.17943,55.05);(203.17943,55.05);(203.17943,55.05) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,27.26);(43.05423,21.61);(55.05423,22.38);(55.05423,22.38);(65.03858,7.23);(65.03858,7.23);(67.05423,6.65);(67.05423,6.65);(77.03858,21.31);(77.03858,21.31);(79.05423,32.14);(79.05423,32.14);(79.05423,32.14);(79.05423,32.14);(89.03858,7.06);(89.03858,7.06);(89.03858,7.06);(89.03858,7.06);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(93.06988,11.37);(93.06988,11.37);(93.06988,11.37);(93.06988,11.37);(93.06988,11.37);(95.08553,8.06);(95.08553,8.06);(95.08553,8.06);(95.08553,8.06);(95.08553,8.06);(105.06988,7.32);(105.06988,7.32);(105.06988,7.32);(117.06988,10.44);(117.06988,10.44);(117.06988,10.44);(117.06988,10.44);(117.06988,10.44);(119.08553,10.77);(119.08553,10.77);(119.08553,10.77);(119.08553,10.77);(119.08553,10.77);(145.10118,10.67);(145.10118,10.67);(145.10118,10.67);(145.10118,10.67);(145.10118,10.67);(145.10118,10.67);(145.10118,10.67);(145.10118,10.67);(145.10118,10.67);(145.10118,10.67);(147.11683,7.46);(147.11683,7.46);(147.11683,7.46);(147.11683,7.46);(147.11683,7.46);(147.11683,7.46);(147.11683,7.46);(147.11683,7.46);(147.11683,7.46);(159.11683,9.86);(159.11683,9.86);(159.11683,9.86);(159.11683,9.86);(159.11683,9.86);(159.11683,9.86);(159.11683,9.86);(159.11683,9.86);(187.14813,11.53);(187.14813,11.53);(187.14813,11.53);(187.14813,11.53);(187.14813,11.53);(187.14813,11.53) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (199.14922,10.35);(199.14922,10.35);(199.14922,10.35);(199.14922,10.35);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0);(201.16487,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (91.05532,24.29);(91.05532,24.29);(91.05532,24.29);(131.08662,63.31);(131.08662,63.31);(131.08662,63.31);(141.07097,100.0);(141.07097,100.0);(143.08662,77.46);(143.08662,77.46);(143.08662,77.46);(143.08662,77.46);(145.10227,24.91);(145.10227,24.91);(145.10227,24.91);(145.10227,24.91);(145.10227,24.91);(145.10227,24.91);(157.10227,67.87);(157.10227,67.87);(157.10227,67.87);(157.10227,67.87);(157.10227,67.87);(157.10227,67.87);(157.10227,67.87);(159.11792,42.8);(159.11792,42.8);(159.11792,42.8);(159.11792,42.8);(159.11792,42.8);(159.11792,42.8);(159.11792,42.8);(159.11792,42.8);(159.11792,42.8);(159.11792,42.8);(159.11792,42.8);(159.11792,42.8);(169.10227,37.91);(169.10227,37.91);(169.10227,37.91);(169.10227,37.91);(169.10227,37.91);(185.13357,21.14);(185.13357,21.14);(185.13357,21.14);(185.13357,21.14);(185.13357,21.14);(185.13357,21.14);(185.13357,21.14);(199.14922,34.74);(199.14922,34.74);(199.14922,34.74);(199.14922,34.74);(201.16487,16.46);(201.16487,16.46);(201.16487,16.46);(201.16487,16.46);(201.16487,16.46);(201.16487,16.46);(201.16487,16.46);(201.16487,16.46);(201.16487,16.46);(201.16487,16.46);(201.16487,16.46) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | 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