precursor

Showing entry for Myrcene

Identification

PhytoHub ID
PHUB000067
Name
Myrcene
Systematic Name
Not Available
Synonyms
  • Myrcene-beta
CAS Number
123-35-3
Average Mass
136.238
Monoisotopic Mass
136.125200515
Chemical Formula
C10H16
IUPAC Name
7-methyl-3-methylideneocta-1,6-diene
InChI Key
UAHWPYUMFXYFJY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
SMILES
CC(C)=CCCC(=C)C=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.75e-02 g/l
LogS (ALOGPS)
-3.25
LogP (ALOGPS)
4.32
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
0.0
Refractivity
48.37899999999999
Polarizability
17.680736601338346
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
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
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Acyclic monoterpenoids
Alternative Parent Names
["Alkatrienes", "Branched unsaturated hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations
["Acyclic monoterpenoids", "Linear monoterpenes", "a monoterpenoid", "monoterpene"]
Substituent Names
["Acyclic monoterpenoid", "Acyclic olefin", "Aliphatic acyclic compound", "Alkatriene", "Branched unsaturated hydrocarbon", "Hydrocarbon", "Olefin", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
GC-MSEI-BpositiveNot AvailableView Spectrum(55.0,2.34);(67.0,5.66);(69.0,52.0);(77.0,7.8);(79.0,10.23);(93.0,58.1);(94.0,10.63);(107.0,2.92);(121.0,4.88);(136.0,3.95)
GC-MSEI-BpositiveNot AvailableView Spectrum(27.0,18.94);(28.0,1.06);(29.0,5.39);(38.0,1.24);(39.0,25.87);(40.0,4.9);(41.0,97.95);(42.0,3.91);(43.0,3.11);(50.0,1.91);(51.0,6.41);(52.0,3.26);(53.0,15.22);(54.0,1.62);(55.0,3.3);(63.0,1.54);(65.0,5.88);(66.0,2.26);(67.0,10.64);(68.0,4.57);(69.0,84.59);(70.0,4.02);(77.0,12.34);(78.0,2.01);(79.0,13.86);(80.0,7.44);(81.0,1.63);(82.0,1.36);(91.0,12.49);(92.0,9.11);(93.0,99.99);(94.0,10.25);(105.0,1.52);(107.0,2.22);(121.0,4.06);(136.0,4.23)
GC-MSEI-BpositiveNot AvailableView Spectrum(55.0,2.34);(67.0,5.66);(69.0,52.0);(77.0,7.8);(79.0,10.23);(93.0,58.1);(94.0,10.63);(107.0,2.92);(121.0,4.88);(136.0,3.95)
GC-MSEI-BpositiveNot AvailableView Spectrum(27.0,18.94);(28.0,1.06);(29.0,5.39);(38.0,1.24);(39.0,25.87);(40.0,4.9);(41.0,97.95);(42.0,3.91);(43.0,3.11);(50.0,1.91);(51.0,6.41);(52.0,3.26);(53.0,15.22);(54.0,1.62);(55.0,3.3);(63.0,1.54);(65.0,5.88);(66.0,2.26);(67.0,10.64);(68.0,4.57);(69.0,84.59);(70.0,4.02);(77.0,12.34);(78.0,2.01);(79.0,13.86);(80.0,7.44);(81.0,1.63);(82.0,1.36);(91.0,12.49);(92.0,9.11);(93.0,99.99);(94.0,10.25);(105.0,1.52);(107.0,2.22);(121.0,4.06);(136.0,4.23)
GC-MSGC-EI-QPositiveNot AvailableView Spectrum(40.1,1.03950104);(41.1,19.95841996);(42.1,0.8316008316);(43.1,0.8316008316);(50.1,0.6237006237);(51.1,1.663201663);(52.1,1.03950104);(53.1,3.534303534);(54.1,0.4158004158);(55.1,0.8316008316);(63.0,0.6237006237);(65.1,1.871101871);(66.1,0.8316008316);(67.1,3.118503119);(68.1,1.03950104);(69.1,16.63201663);(70.1,0.8316008316);(77.1,3.742203742);(78.1,0.6237006237);(79.1,3.95010395);(80.1,1.871101871);(81.1,0.4158004158);(91.1,5.197505198);(92.1,2.494802495);(93.1,20.79002079);(94.1,2.079002079);(105.1,0.6237006237);(107.1,0.6237006237);(121.1,1.03950104);(136.1,0.8316008316)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,1.103265255);(27.02292522,1.258172705);(39.02292522,1.476878221);(41.03857442,7.617839893);(42.04639902,1.402273545);(43.05422362,3.595384893);(51.02292522,3.223010922);(52.03074982,1.808142306);(53.03857442,7.47519006);(54.04639902,2.820281737);(55.05422362,8.655050021);(56.06204822,1.732158556);(57.06987282,1.917737254);(65.03857442,6.517237532);(66.04639902,2.04290709);(67.05422362,13.73059783);(69.06987282,0.9473152057);(79.05422362,1.552906114);(80.06204822,1.21121465);(81.06987282,2.345374392);(83.08552202,1.45537893);(93.06987282,4.252981529);(94.07769742,0.9551699636);(95.08552202,2.99862436);(107.085522,1.618555401);(108.0933466,1.048901054);(109.1011712,2.056125896);(120.0933466,2.414284495);(121.1011712,5.763844928);(135.1168204,2.260123601);(136.124645,2.743071662)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,0.9753617649);(27.02292522,1.573553965);(39.02292522,1.713064891);(41.03857442,6.464821566);(42.04639902,0.9921914693);(43.05422362,2.414813019);(51.02292522,2.921429893);(52.03074982,1.532852957);(53.03857442,6.291776351);(54.04639902,2.389005879);(55.05422362,5.745100022);(56.06204822,1.464939112);(57.06987282,1.62135088);(65.03857442,5.509998194);(66.04639902,1.528691692);(67.05422362,11.57727608);(79.05422362,1.312904408);(80.06204822,1.024021374);(81.06987282,1.98289668);(83.08552202,1.431267293);(93.06987282,3.574566805);(95.08552202,2.725071268);(107.085522,1.368407595);(109.1011712,1.738351552);(120.0933466,2.041156723);(121.1011712,5.300264822);(135.1168204,1.314378249);(136.124645,2.342255703)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,0.9753617649);(27.02292522,1.573553965);(39.02292522,1.713064891);(41.03857442,6.464821566);(42.04639902,0.9921914693);(43.05422362,2.414813019);(51.02292522,2.921429893);(52.03074982,1.532852957);(53.03857442,6.291776351);(54.04639902,2.389005879);(55.05422362,5.745100022);(56.06204822,1.464939112);(57.06987282,1.62135088);(65.03857442,5.509998194);(66.04639902,1.528691692);(67.05422362,11.57727608);(79.05422362,1.312904408);(80.06204822,1.024021374);(81.06987282,1.98289668);(83.08552202,1.431267293);(93.06987282,3.574566805);(95.08552202,2.725071268);(107.085522,1.368407595);(109.1011712,1.738351552);(120.0933466,2.041156723);(121.1011712,5.300264822);(135.1168204,1.314378249);(136.124645,2.342255703)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.1173184526);(29.03912516,0.0717198295);(41.03912516,0.5347524153);(43.05477522,0.647555379);(45.07042529,0.0773609918);(51.0234751,0.8604307134);(53.03912516,1.5039954);(55.05477522,0.5986990973);(57.07042529,0.7536734478);(59.08607535,0.073739516);(65.03912516,0.0829971618);(67.05477522,0.6575355403);(69.07042529,0.6929445711);(71.08607535,0.0734490323);(77.03912516,0.0050501685);(79.05477522,0.5523456175);(81.07042529,2.508833301);(83.08607535,1.170704287);(85.10172542,0.5557650549);(87.11737548,0.0605725627);(91.05477522,0.005236022);(93.07042529,6.424236432);(95.08607535,5.876752179);(97.10172542,1.565097732);(105.0704253,0.0061657717);(107.0860754,1.452721746);(109.1017254,1.135346326);(111.1173755,1.574501525);(121.1017254,2.197335223);(137.1330255,68.1631645)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(27.0234751,0.6361878126);(29.03912516,0.2067312079);(41.03912516,2.235569727);(43.05477522,0.6966184075);(45.07042529,0.4963180927);(51.0234751,5.120574629);(53.03912516,4.16621776);(55.05477522,1.255983889);(57.07042529,2.466904884);(59.08607535,0.3935398751);(65.03912516,0.431789912);(67.05477522,3.066514257);(69.07042529,2.187553874);(71.08607535,0.3878692882);(77.03912516,0.2941933065);(79.05477522,2.523016709);(81.07042529,12.51853152);(83.08607535,4.753805007);(85.10172542,1.190820197);(87.11737548,0.1661575604);(91.05477522,0.1735808105);(93.07042529,4.936776743);(95.08607535,3.360921013);(97.10172542,4.713104602);(105.0704253,0.1302052437);(107.0860754,2.083549758);(109.1017254,1.026753526);(111.1173755,1.027224149);(121.1017254,5.116883298);(137.1330255,32.23610294)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,0.5149796358);(29.03912516,0.0411494978);(41.03912516,4.610949386);(43.05477522,1.156883275);(45.07042529,0.0860555228);(51.0234751,19.62422167);(53.03912516,23.61773261);(55.05477522,5.926289909);(57.07042529,3.084703325);(59.08607535,0.663089081);(65.03912516,3.026816025);(67.05477522,10.33475139);(69.07042529,2.486036024);(71.08607535,0.4755761811);(77.03912516,0.1136853427);(79.05477522,4.734542862);(81.07042529,9.544747373);(83.08607535,1.784638986);(85.10172542,0.6372809961);(87.11737548,0.5047457018);(91.05477522,0.3486318129);(93.07042529,1.010724932);(95.08607535,0.4053761613);(97.10172542,0.0664349356);(105.0704253,1.202694594);(107.0860754,0.6649802972);(109.1017254,0.3850122671);(111.1173755,0.291801824);(121.1017254,2.356177701);(137.1330255,0.2992906839)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(15.0234751,0.0113046247);(25.00782503,0.007806898);(27.0234751,0.0091412067);(39.0234751,0.0155929518);(41.03912516,0.0804285698);(43.05477522,0.0206260946);(49.00782503,0.0045318304);(51.0234751,0.036478384);(53.03912516,0.1425557554);(55.05477522,0.1233099403);(57.07042529,0.0089515358);(63.0234751,0.0000193689);(65.03912516,0.0056968866);(67.05477522,0.1146295297);(69.07042529,0.0091981364);(77.03912516,0.0071700318);(79.05477522,0.0414558368);(81.07042529,0.0262391341);(83.08607535,0.0464124709);(85.10172542,0.0052984966);(91.05477522,0.2567664313);(93.07042529,0.3644663949);(95.08607535,0.4750173831);(103.0547752,0.0009516728);(105.0704253,0.0087421468);(107.0860754,0.0579386077);(109.1017254,0.3156000773);(119.0860754,2.049391663);(135.1173755,95.75427794)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(15.0234751,0.2750740639);(25.00782503,0.0976873365);(27.0234751,0.0827261649);(39.0234751,0.1724621785);(41.03912516,0.304469376);(43.05477522,0.1852806282);(49.00782503,0.0417206261);(51.0234751,0.2085003007);(53.03912516,0.4495292081);(55.05477522,0.6454744779);(57.07042529,0.0302013352);(63.0234751,0.0002183646);(65.03912516,0.0370528906);(67.05477522,0.6426175824);(69.07042529,0.0312914784);(77.03912516,0.0412284507);(79.05477522,0.3541737622);(81.07042529,0.1501790424);(83.08607535,0.2217313439);(85.10172542,0.0203841846);(91.05477522,0.7463950161);(93.07042529,2.379425718);(95.08607535,2.425198599);(103.0547752,0.00362666);(105.0704253,0.2772521511);(107.0860754,0.5654023765);(109.1017254,1.409835637);(119.0860754,1.755395222);(135.1173755,86.44546582)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(15.0234751,0.1753320416);(25.00782503,0.4962327482);(27.0234751,0.2322298414);(39.0234751,1.500094725);(41.03912516,1.426566166);(43.05477522,0.7381536325);(49.00782503,1.18530932);(51.0234751,3.276724356);(53.03912516,5.451278);(55.05477522,7.622643304);(57.07042529,0.6902272816);(63.0234751,0.4620035147);(65.03912516,2.704282085);(67.05477522,7.581652201);(69.07042529,1.082671658);(77.03912516,2.498309174);(79.05477522,6.072408989);(81.07042529,1.329298728);(83.08607535,1.607886889);(85.10172542,0.5184262794);(91.05477522,2.103950396);(93.07042529,4.728292224);(95.08607535,1.246379438);(103.0547752,3.267564082);(105.0704253,0.8119405369);(107.0860754,1.842098113);(109.1017254,2.86176418);(119.0860754,26.03430442);(135.1173755,10.45197567)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(53.03858,9.15);(55.05423,16.63);(55.05423,16.63);(67.05423,7.11);(67.05423,7.11);(79.05423,17.17);(79.05423,17.17);(79.05423,17.17);(81.06988,100.0);(81.06988,100.0);(81.06988,100.0);(83.08553,16.97)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(39.02293,15.74);(41.03858,41.76);(53.03858,37.88);(55.05423,66.31);(55.05423,66.31);(65.03858,46.96);(65.03858,46.96);(67.05423,22.64);(67.05423,22.64);(79.05423,95.23);(79.05423,95.23);(79.05423,95.23);(81.06988,100.0);(81.06988,100.0);(81.06988,100.0);(83.08553,19.42);(95.08553,17.56);(95.08553,17.56)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,20.87);(51.02293,19.47);(53.03858,100.0);(55.05423,28.6);(55.05423,28.6);(65.03858,21.25);(65.03858,21.25);(67.05423,60.58);(67.05423,60.58);(77.03858,24.63);(77.03858,24.63);(79.05423,56.19);(79.05423,56.19);(79.05423,56.19)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(109.10227,47.46);(135.11792,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(67.05532,10.1);(67.05532,10.1);(105.07097,15.8);(107.08662,8.1);(109.10227,15.76);(135.11792,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(51.02402,37.77);(65.03967,48.43);(65.03967,48.43);(67.05532,100.0);(67.05532,100.0);(79.05532,8.95);(79.05532,8.95);(79.05532,8.95);(89.03967,7.58);(89.03967,7.58);(89.03967,7.58);(91.05532,20.62);(91.05532,20.62);(91.05532,20.62);(93.07097,42.73);(93.07097,42.73);(93.07097,42.73);(103.05532,8.41);(103.05532,8.41);(103.05532,8.41);(119.08662,10.05);(119.08662,10.05);(119.08662,10.05)

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
BeerBeverages, Alcoholic PublicationsShow
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow
Mandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow
ParsleyHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Myrcene LimonenerabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H16136.125200515 Publications
Myrcene Limonene-8,9-diolrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H18O2170.13067982 Publications
Myrcene Myrcene-3(10)-glycolrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H18O2170.13067982 Publications
Myrcene Myrcene (3-Hydroxy, 10-carboxylic acid)rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H16O3184.109944375 Publications
Myrcene Myrcene-1,2-glycolrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H18O2170.13067982 Publications
Myrcene Myrcene (2-hydroxy, 1-carboxylic acid)rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H16O3184.109944375 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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