metabolite

Showing entry for Cymen-8-ol (p-)

Identification

PhytoHub ID
PHUB000983
Name
Cymen-8-ol (p-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
150.221
Monoisotopic Mass
150.104465071
Chemical Formula
C10H14O
IUPAC Name
2-(4-methylphenyl)propan-2-ol
InChI Key
XLPDVYGDNRIQFV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3
SMILES
CC1=CC=C(C=C1)C(C)(C)O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.22e+00 g/l
LogS (ALOGPS)
-2.09
LogP (ALOGPS)
2.53
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
46.9721
Polarizability
17.823212956917107
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9602058931878785
pKa (strongest acidic)
14.630987898518795
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Cymene-pTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Phenylpropanes
Direct Parent Name
Phenylpropanes
Alternative Parent Names
["Aromatic alcohols", "Hydrocarbon derivatives", "Tertiary alcohols", "Toluenes"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Phenylpropane", "Tertiary alcohol", "Toluene"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
GC-MSEI-BpositiveNot AvailableView Spectrum(15.0,1.7);(27.0,2.14);(29.0,1.15);(31.0,1.32);(39.0,6.22);(41.0,2.82);(43.0,99.99);(44.0,2.06);(50.0,1.4);(51.0,4.22);(53.0,1.13);(59.0,2.18);(63.0,3.8);(64.0,1.13);(65.0,7.69);(66.0,1.01);(67.0,1.98);(68.0,1.76);(74.0,1.11);(77.0,4.0);(79.0,1.0);(89.0,2.18);(90.0,1.0);(91.0,14.3);(92.0,2.94);(93.0,1.14);(105.0,2.2);(107.0,1.5);(115.0,2.89);(117.0,1.26);(119.0,3.31);(133.0,1.22);(135.0,60.79);(136.0,6.27);(150.0,8.33)
GC-MSEI-BpositiveNot AvailableView Spectrum(15.0,1.7);(27.0,2.14);(29.0,1.15);(31.0,1.32);(39.0,6.22);(41.0,2.82);(43.0,99.99);(44.0,2.06);(50.0,1.4);(51.0,4.22);(53.0,1.13);(59.0,2.18);(63.0,3.8);(64.0,1.13);(65.0,7.69);(66.0,1.01);(67.0,1.98);(68.0,1.76);(74.0,1.11);(77.0,4.0);(79.0,1.0);(89.0,2.18);(90.0,1.0);(91.0,14.3);(92.0,2.94);(93.0,1.14);(105.0,2.2);(107.0,1.5);(115.0,2.89);(117.0,1.26);(119.0,3.31);(133.0,1.22);(135.0,60.79);(136.0,6.27);(150.0,8.33)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,1.405886413);(39.02292522,1.199908594);(41.03857442,4.154516833);(43.01783932,4.748192467);(49.00727602,1.272848344);(51.02292522,4.438476201);(52.03074982,0.7881215253);(53.03857442,1.856926718);(57.03348852,3.37870482);(58.04131312,1.614303892);(59.04913772,5.364214179);(65.03857442,1.655678447);(67.05422362,1.107314087);(77.03857442,3.798197202);(90.04639902,2.735289924);(91.05422362,8.086134581);(92.06204822,2.910322176);(93.06987282,4.036141072);(107.0491377,0.8422419843);(116.0620482,0.8787713979);(117.0698728,6.373134875);(119.0491377,2.688816848);(121.0647869,1.008290594);(123.0804361,0.7702018811);(132.0933466,3.769991746);(133.1011712,5.768062604);(134.0726115,3.021150509);(135.0804361,13.64322194);(136.0838416,1.402119389);(149.0960853,1.2898596);(150.1039099,3.992959153)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,1.60173685);(39.02292522,1.040110992);(41.03857442,3.05272871);(51.02292522,2.17709943);(65.03857442,0.787781909);(71.03115062,2.134375639);(73.04679982,10.66188732);(74.04796012,0.9122975706);(75.02606472,3.281445225);(77.03857442,2.093392571);(89.04171392,6.159803418);(90.04639902,0.7637912587);(91.05422362,1.06503299);(91.05736312,2.057895058);(92.06204822,1.015410121);(115.0573631,3.226694073);(117.0698728,2.996147398);(131.0886615,1.319747396);(132.0933466,0.9754348997);(133.1011712,6.518765999);(135.0804361,1.393314962);(139.0573631,0.7817852639);(149.0960853,1.167923596);(151.1117345,0.7993875133);(179.0886615,0.8024047877);(191.0886615,1.573204152);(206.1121353,2.010587811);(207.1199599,12.19407692);(208.1223422,2.294762056);(221.1356091,0.9289455998);(222.1434337,1.305697674)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,1.276697203);(27.02292522,0.9086284124);(39.02292522,1.130311787);(41.03857442,4.754060252);(43.01783932,4.942487526);(49.00727602,1.135808642);(51.02292522,3.918705428);(53.03857442,1.610772321);(57.03348852,3.21055822);(58.04131312,1.347619025);(59.04913772,2.948865787);(65.03857442,1.522079482);(67.05422362,0.9913356677);(77.03857442,3.39967887);(90.04639902,2.284001878);(91.05422362,3.593906511);(92.06204822,2.68166434);(93.06987282,1.247035245);(117.0698728,5.810678291);(119.0491377,2.436272615);(132.0933466,3.146772714);(133.1011712,5.349491918);(134.0726115,2.521474812);(135.0804361,12.25913982);(136.0838416,1.259876715);(149.0960853,1.218163386);(150.1039099,3.324125096)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.0621073604);(43.05477522,0.0003758409);(51.0234751,0.0706455814);(53.03912516,0.1112753004);(57.07042529,0.0054981835);(59.04968984,0.0698807961);(65.03912516,0.003905585);(67.05477522,0.0939184635);(75.0234751,0.0029000061);(77.03912516,0.0452844598);(81.07042529,0.0522923619);(85.06533991,0.0296345932);(93.07042529,7.263188272);(99.08098997,0.030962815);(105.0704253,0.0804940525);(107.0496898,0.0004032445);(107.0860754,0.1142865299);(109.0653399,0.0003386389);(111.08099,0.0577054924);(117.0704253,0.6421513599);(119.0496898,0.0071370115);(123.08099,0.099564295);(125.09664,0.1984909811);(133.1017254,48.08917519);(135.08099,0.8107639206);(151.1122901,42.05761967)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,0.5104344135);(43.05477522,0.0124811782);(51.0234751,0.2565469572);(53.03912516,0.276978012);(57.07042529,0.0482801944);(59.04968984,0.3634328757);(65.03912516,0.1214933788);(67.05477522,0.518190774);(75.0234751,0.0259177433);(77.03912516,0.5174015953);(81.07042529,0.105233518);(85.06533991,0.054454117);(93.07042529,31.1136499);(99.08098997,0.0435388912);(105.0704253,0.5735493532);(107.0496898,0.0024049034);(107.0860754,0.9335019129);(109.0653399,0.00169433);(111.08099,0.0899881391);(117.0704253,1.309415778);(119.0496898,0.0175501121);(123.08099,0.2480934798);(125.09664,0.7550776778);(133.1017254,39.18005888);(135.08099,0.702466304);(151.1122901,22.21816558)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,1.879720192);(43.05477522,0.039035185);(51.0234751,4.494010506);(53.03912516,1.784731444);(57.07042529,0.4370046898);(59.04968984,0.3494267256);(65.03912516,0.4405703641);(67.05477522,2.572488256);(75.0234751,0.1423692681);(77.03912516,4.961338477);(81.07042529,1.302121446);(85.06533991,0.0381512677);(93.07042529,9.037437086);(99.08098997,0.0240174434);(105.0704253,5.085695544);(107.0496898,0.1859008686);(107.0860754,5.875389108);(109.0653399,0.204118753);(111.08099,0.1275717277);(117.0704253,29.33808372);(119.0496898,0.8838669632);(123.08099,0.293733469);(125.09664,0.2781697766);(133.1017254,26.85647421);(135.08099,2.387864876);(151.1122901,0.9807086318)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.2068927869);(25.00782503,0.0058841885);(39.0234751,0.0687155174);(49.00782503,0.0038317115);(51.0234751,0.0080071055);(57.03403978,0.0408192842);(63.0234751,0.0002377628);(65.03912516,0.0271404499);(67.01838972,0.0001345364);(75.0234751,0.0018669275);(79.05477522,0.0021017979);(81.07042529,0.0007769997);(83.04968984,0.0418348669);(91.05477522,3.261799521);(93.03403978,0.0000762112);(97.06533991,0.0068507768);(99.08098997,0.0024559133);(103.0547752,0.0004174128);(105.0704253,0.0176753027);(107.0496898,0.0003080695);(109.0653399,0.0470785189);(115.0547752,0.1566314182);(117.0340398,0.0015973109);(121.0653399,0.0480958166);(123.08099,0.1271198076);(131.0860754,14.11672214);(133.0653399,0.5067195159);(149.09664,81.29820833)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.3724201343);(25.00782503,0.0194991615);(39.0234751,0.1460809465);(49.00782503,0.0597300299);(51.0234751,0.1072717412);(57.03403978,0.1564526253);(63.0234751,0.0104049549);(65.03912516,0.1435114323);(67.01838972,0.0003344311);(75.0234751,0.0530006479);(79.05477522,0.0250035156);(81.07042529,0.0056258637);(83.04968984,0.0476100993);(91.05477522,27.91163147);(93.03403978,0.0004517029);(97.06533991,0.0499075978);(99.08098997,0.0124107567);(103.0547752,0.0090219361);(105.0704253,0.170229975);(107.0496898,0.0010823438);(109.0653399,0.1411111563);(115.0547752,0.1597817328);(117.0340398,0.0028498786);(121.0653399,0.1949260561);(123.08099,0.3858538628);(131.0860754,20.89538482);(133.0653399,0.7321824682);(149.09664,48.18622866)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(17.00273965,0.8182724495);(25.00782503,0.1925559285);(39.0234751,1.569927433);(49.00782503,2.465132852);(51.0234751,1.73365131);(57.03403978,1.00546886);(63.0234751,0.5556516449);(65.03912516,2.666824359);(67.01838972,0.2380263772);(75.0234751,3.551934875);(79.05477522,0.4181195138);(81.07042529,0.1913602578);(83.04968984,0.7994432462);(91.05477522,48.22636343);(93.03403978,0.1818027175);(97.06533991,0.3484224462);(99.08098997,0.2083738633);(103.0547752,0.065472545);(105.0704253,0.6524730873);(107.0496898,0.402945423);(109.0653399,1.154449699);(115.0547752,1.455905121);(117.0340398,0.5200667732);(121.0653399,1.067238267);(123.08099,1.508285487);(131.0860754,4.643030573);(133.0653399,9.003152888);(149.09664,14.35564857)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(131.08662,25.21);(131.08662,25.21);(131.08662,25.21);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(57.03459,12.79);(91.05532,13.61);(91.05532,13.61);(91.05532,13.61);(91.05532,13.61);(91.05532,13.61);(131.08662,36.63);(131.08662,36.63);(131.08662,36.63);(149.09719,100.0);(149.09719,100.0);(149.09719,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(49.00837,11.22);(57.03459,19.76);(65.03967,28.18);(65.03967,28.18);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(91.05532,100.0);(115.05532,45.8);(123.08154,9.76);(123.08154,9.76);(149.09719,22.67);(149.09719,22.67);(149.09719,22.67)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03858,8.57);(91.05423,40.87);(91.05423,40.87);(91.05423,40.87);(91.05423,40.87);(91.05423,40.87);(93.06988,55.36);(93.06988,55.36);(93.06988,55.36);(93.06988,55.36);(93.06988,55.36);(133.10118,100.0);(133.10118,100.0);(133.10118,100.0);(133.10118,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(39.02293,6.76);(41.03858,34.73);(59.04914,10.99);(65.03858,8.74);(65.03858,8.74);(77.03858,10.22);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(93.06988,22.27);(93.06988,22.27);(93.06988,22.27);(93.06988,22.27);(93.06988,22.27);(107.08553,7.54);(107.08553,7.54);(117.06988,12.94);(117.06988,12.94);(117.06988,12.94);(133.10118,24.39);(133.10118,24.39);(133.10118,24.39);(133.10118,24.39);(151.11174,6.14);(151.11174,6.14);(151.11174,6.14);(151.11174,6.14)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,10.12);(41.03858,11.63);(49.00728,17.54);(51.02293,58.56);(65.03858,44.13);(65.03858,44.13);(67.05423,19.18);(67.05423,19.18);(77.03858,29.46);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(93.06988,36.99);(93.06988,36.99);(93.06988,36.99);(93.06988,36.99);(93.06988,36.99);(117.06988,20.87);(117.06988,20.87);(117.06988,20.87)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Cymene-pCommon thymeHerbs and Spices PublicationsShow
Cymene-pGrape wineBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cymene-p Cymen-8-ol (p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H14O150.104465071 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back