Myrcenol
precursor
Showing entry for Myrcenol
Identification
- PhytoHub ID
- PHUB000068
- Name
- Myrcenol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 152.237
- Monoisotopic Mass
- 152.120115135
- Chemical Formula
- C10H16O
- IUPAC Name
- (2Z)-2-methyl-6-methylideneocta-2,7-dien-1-ol
- InChI Key
- IEVYLQISZQFFGA-YFHOEESVSA-N
- InChI Identifier
InChI=1S/C10H16O/c1-4-9(2)6-5-7-10(3)8-11/h4,7,11H,1-2,5-6,8H2,3H3/b10-7-
- SMILES
C\C(CO)=C\CCC(=C)C=C
- Structure
Structure for Myrcenol
Calculated Properties
- Solubility (ALOGPS)
- 5.96e-01 g/l
- LogS (ALOGPS)
- -2.41
- LogP (ALOGPS)
- 2.69
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 5
- Polar Surface Area
- 20.23
- Refractivity
- 50.1537
- Polarizability
- 18.54113863973876
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.079706837139099
- pKa (strongest acidic)
- 16.64401729049131
- 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
- ["Fatty alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acyclic monoterpenoid", "Alcohol", "Aliphatic acyclic compound", "Fatty acyl", "Fatty alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (31.01783932,2.389784903);(39.02292522,3.266380776);(41.03857442,3.459603228);(51.02292522,5.256376523);(52.03074982,1.340449802);(53.03857442,11.21599915);(54.04639902,1.552712196);(55.05422362,5.919179075);(57.03348852,3.195446977);(59.04913772,1.625217221);(65.03857442,8.758167465);(66.04639902,1.742299754);(67.05422362,9.195256294);(69.03348852,1.25144339);(69.06987282,1.898928464);(71.04913772,1.431897606);(83.04913772,2.098282307);(85.06478692,4.164177861);(93.06987282,2.155548722);(95.08552202,2.811467189);(107.085522,1.59071855);(120.0933466,1.695238938);(121.1011712,4.454592285);(122.1089958,1.586672634);(123.1168204,2.684300198);(134.1089958,2.085357916);(135.1168204,2.560384266);(136.0882607,1.444459794);(137.0960853,3.600644549);(151.1117345,2.161181186);(152.1195591,1.40783078) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.6515509009);(51.0234751,0.6655465202);(53.03912516,1.216064281);(55.01838972,0.9251778369);(55.05477522,0.5023676469);(57.03403978,1.297411094);(59.04968984,2.304207913);(67.05477522,2.110065271);(69.07042529,0.6071456906);(71.04968984,1.280823417);(73.06533991,0.4226959735);(79.05477522,0.4148945605);(81.07042529,1.705200105);(83.04968984,0.3176542773);(83.08607535,0.5694323921);(85.06533991,0.9636516298);(93.07042529,3.403272447);(95.08607535,3.135931622);(97.10172542,0.3934534383);(99.08098997,0.5543515151);(105.0704253,0.3988890623);(107.0860754,0.6794819099);(109.1017254,0.6001204095);(121.1017254,3.12078071);(123.08099,0.6905347741);(123.1173755,1.375973872);(125.09664,0.551103734);(127.1122901,0.8117347536);(135.1173755,32.15913568);(137.09664,1.102996608);(153.1279402,35.06834996) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.467741317);(51.0234751,3.783015306);(53.03912516,3.343835987);(55.01838972,2.606693273);(55.05477522,0.9592845018);(57.03403978,1.210012385);(67.05477522,8.943900292);(69.07042529,1.647350444);(71.04968984,4.02524605);(73.06533991,0.8303023977);(77.03912516,1.07720417);(79.05477522,1.611035789);(81.03403978,0.9253957169);(81.07042529,6.143169473);(83.04968984,0.8254440187);(83.08607535,1.451652853);(85.06533991,2.024253113);(93.07042529,7.354543837);(95.04968984,0.802899268);(95.08607535,2.827219547);(97.06533991,1.096033602);(97.10172542,1.628014811);(99.08098997,1.072442354);(105.0704253,0.9056133084);(107.0860754,0.9090979611);(119.0860754,1.526020945);(121.1017254,1.96702577);(123.1173755,1.713599895);(135.1173755,25.52109233);(137.09664,1.439031642);(153.1279402,8.361827637) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.8608574155);(41.03912516,6.071944378);(51.0234751,15.61051556);(53.03912516,20.05744403);(55.01838972,2.661625106);(55.05477522,4.865842184);(57.03403978,1.913776913);(57.07042529,0.9262769013);(59.08607535,0.741688171);(65.03912516,1.947751785);(67.05477522,12.03941183);(69.07042529,2.150686244);(71.04968984,3.799175271);(73.06533991,0.4910768047);(77.03912516,1.696244771);(79.05477522,3.897139674);(81.03403978,1.088930372);(81.07042529,4.561466688);(83.04968984,0.4401179098);(83.08607535,1.569378246);(85.06533991,0.5831662176);(93.07042529,2.483048238);(95.08607535,1.046347722);(99.11737548,0.4747223818);(105.0704253,0.6697424505);(107.0860754,1.788495998);(109.1017254,0.8857721315);(119.0860754,2.148471736);(121.1017254,0.5124745947);(135.1173755,1.550537199);(137.09664,0.4658710682) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.7273471993);(29.00273965,0.282044921);(31.01838972,0.1610659515);(51.0234751,0.0331014101);(53.03912516,0.1262692921);(55.01838972,0.0897768041);(55.05477522,0.0272621489);(57.03403978,0.4027034237);(59.04968984,0.2323292679);(65.03912516,0.025281825);(67.05477522,0.1237228771);(71.04968984,0.0933126417);(79.05477522,0.0315385165);(81.07042529,0.1013752667);(83.04968984,0.0237795472);(85.06533991,0.0626597901);(91.05477522,0.1275700386);(93.07042529,0.1993452895);(95.08607535,0.1184537675);(97.10172542,0.0757022073);(99.08098997,0.0286117294);(105.0704253,0.0662769755);(107.0860754,0.0759605373);(117.0704253,0.0779762483);(119.0860754,0.4208389831);(121.1017254,7.399278946);(123.08099,0.0424471667);(125.09664,0.1928969744);(133.1017254,13.57454733);(135.08099,1.620985572);(151.1122901,73.43553735) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.175723886);(17.00273965,1.643433471);(29.00273965,0.3601450471);(31.01838972,0.1623208827);(41.03912516,0.162694505);(51.0234751,0.1739738113);(53.03912516,0.3814132105);(55.01838972,0.7443750492);(55.05477522,0.1687942746);(57.03403978,1.127505979);(59.04968984,1.213763236);(65.03912516,0.2085585961);(67.05477522,0.6233880013);(71.04968984,0.3972378942);(79.05477522,0.2075492939);(81.07042529,0.4365491011);(85.06533991,0.1969501931);(91.05477522,0.5472024434);(93.07042529,1.6104994);(95.08607535,1.08924788);(97.10172542,0.1946708111);(105.0704253,0.386684398);(107.0860754,0.4118148563);(119.0860754,1.697980387);(121.0653399,0.1771153001);(121.1017254,18.10225225);(123.08099,0.317589641);(125.09664,0.5369556862);(133.1017254,18.772312);(135.08099,1.546311005);(151.1122901,46.22498751) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,1.427177041);(39.0234751,3.611412267);(41.00273965,1.318658254);(41.03912516,3.054546734);(51.0234751,1.906292384);(53.00273965,1.085168938);(53.03912516,3.68764057);(55.01838972,5.389416502);(55.05477522,1.264228949);(57.03403978,5.220531129);(59.04968984,3.238957992);(65.03912516,2.829911418);(67.05477522,5.705806644);(69.03403978,1.307173407);(69.07042529,1.26969003);(71.04968984,1.946206665);(77.03912516,1.792209213);(79.05477522,3.126302948);(81.07042529,2.393174245);(91.05477522,2.34618297);(93.07042529,5.267070009);(95.08607535,3.389062535);(103.0547752,1.900663082);(105.0704253,7.062403593);(117.0704253,2.113655338);(119.0496898,1.011518665);(119.0860754,2.922063768);(121.1017254,12.19123632);(133.1017254,1.438920876);(135.08099,6.792091235);(151.1122901,1.990626273) |
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