metabolite

Showing entry for 2-(3-Methylphenyl)propan-2-ol

Identification

PhytoHub ID
PHUB000965
Name
2-(3-Methylphenyl)propan-2-ol
Systematic Name
m-mentha-1,3,5-trien-8-ol 
Synonyms
  • m-Cymen-8-ol
CAS Number
5208-37-7
Average Mass
150.221
Monoisotopic Mass
150.104465071
Chemical Formula
C10H14O
IUPAC Name
2-(3-methylphenyl)propan-2-ol
InChI Key
NARIBLVZTLPQJB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O/c1-8-5-4-6-9(7-8)10(2,3)11/h4-7,11H,1-3H3
SMILES
CC1=CC=CC(=C1)C(C)(C)O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.32e+00 g/l
LogS (ALOGPS)
-2.06
LogP (ALOGPS)
2.52
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
46.9721
Polarizability
17.73949658680398
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9629391610187037
pKa (strongest acidic)
14.624739000871733
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
CareneTerpenoidsMonoterpenoidsNot 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
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,0.7458648452);(27.02292522,0.7687135562);(39.02292522,2.474764389);(41.03857442,4.792623906);(43.01783932,5.378479025);(51.02292522,1.657844989);(57.03348852,1.562579816);(58.04131312,1.468797337);(59.04913772,3.677763635);(63.02292522,2.11819152);(64.03074982,1.274177668);(65.03857442,3.917566334);(67.05422362,3.108911635);(90.04639902,2.732436758);(91.05422362,8.710191026);(92.05761766,0.6916551395);(92.06204822,2.907412158);(93.03348852,0.7564262867);(93.06987282,3.995705306);(107.0491377,1.506912466);(109.0647869,1.233114291);(116.0620482,0.8409042408);(117.0698728,6.224923693);(119.0491377,2.747361826);(132.0933466,3.561866959);(133.1011712,5.430082209);(134.0726115,3.544025132);(135.0804361,14.99443137);(136.0838416,1.540983724);(149.0960853,1.637866317);(150.1039099,3.997422447)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.1757685641);(43.05477522,0.0237982225);(51.0234751,0.0375175645);(53.03912516,0.0057483833);(59.04968984,0.0699529126);(65.03912516,0.1098922379);(67.05477522,0.1702595739);(69.07042529,0.0125485873);(77.03912516,0.0089182423);(83.08607535,0.0030020144);(85.06533991,0.029668361);(91.05477522,0.0156149143);(93.07042529,7.307447855);(107.0860754,0.0487300021);(109.0653399,0.0132649421);(111.08099,0.0795271286);(117.0704253,0.7340592196);(125.09664,0.0563535017);(133.1017254,48.10784051);(135.08099,0.8711361603);(151.1122901,42.1189511)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,0.6078853242);(43.05477522,0.1463503653);(51.0234751,0.2311068607);(53.03912516,0.060506545);(59.04968984,0.366208096);(65.03912516,0.4765230629);(67.05477522,0.7851084832);(69.07042529,0.039735422);(77.03912516,0.1782656683);(83.08607535,0.0176312478);(85.06533991,0.0549136017);(91.05477522,0.090976852);(93.07042529,31.51646393);(107.0860754,0.3367377537);(109.0653399,0.0659348181);(111.08099,0.1356984103);(117.0704253,1.601134254);(125.09664,0.2386961551);(133.1017254,39.67279873);(135.08099,0.9112456233);(151.1122901,22.4660788)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,3.266256147);(43.05477522,0.1685021576);(51.0234751,2.346494058);(53.03912516,0.2084264227);(59.04968984,0.3534730427);(65.03912516,3.872213899);(67.05477522,5.016284065);(69.07042529,0.7491883103);(77.03912516,0.9040523277);(83.08607535,0.1812827864);(85.06533991,0.0387630261);(91.05477522,1.124115882);(93.07042529,10.69137186);(107.0860754,4.048763914);(109.0653399,0.2882522802);(111.08099,0.1521939095);(117.0704253,34.85892353);(125.09664,0.2510202585);(133.1017254,27.68175216);(135.08099,2.798940412);(151.1122901,0.9997295492)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.2067631227);(25.00782503,0.0058805007);(39.0234751,0.0120971639);(41.03912516,0.0019454974);(49.00782503,0.0062200175);(51.0234751,0.00081106);(57.03403978,0.0407937019);(63.0234751,0.0065132565);(65.03912516,0.0579275088);(67.01838972,0.0001344792);(75.0234751,0.0005985744);(81.07042529,0.0012114973);(83.04968984,0.0418317454);(85.06533991,0.0184555187);(89.03912516,0.0003004568);(91.05477522,3.260744246);(93.03403978,0.0001235145);(99.08098997,0.0024370944);(105.0704253,0.0076133483);(107.0496898,0.0050462688);(109.0653399,0.0619687046);(115.0547752,0.1569394309);(123.08099,0.1724673244);(131.0860754,14.1033085);(133.0653399,0.59878063);(149.09664,81.22908683)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.3714625658);(25.00782503,0.0194490252);(39.0234751,0.1258269724);(41.03912516,0.0269056972);(49.00782503,0.0289740305);(51.0234751,0.0140683863);(57.03403978,0.1560503535);(63.0234751,0.0494902171);(65.03912516,0.3026384842);(67.01838972,0.0003338209);(75.0234751,0.0337957413);(81.07042529,0.0084320388);(83.04968984,0.0474658011);(85.06533991,0.0090735118);(89.03912516,0.005586994);(91.05477522,27.86449639);(93.03403978,0.0007573648);(99.08098997,0.015600888);(105.0704253,0.0402053014);(107.0496898,0.0255691832);(109.0653399,0.1851720738);(115.0547752,0.1597578071);(123.08099,0.2942188078);(131.0860754,20.83132384);(133.0653399,1.372821479);(149.09664,48.01052322)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(17.00273965,0.8034665021);(25.00782503,0.1890717919);(39.0234751,1.069032444);(41.03912516,1.159885087);(49.00782503,2.130654696);(51.0234751,0.8920336398);(57.03403978,0.9872757519);(63.0234751,0.8628857968);(65.03912516,4.736318405);(67.01838972,0.2346374394);(75.0234751,1.309334811);(81.07042529,0.0828028116);(83.04968984,0.7518359075);(85.06533991,0.2611173582);(89.03912516,0.2658615249);(91.05477522,47.77060643);(93.03403978,0.2601829427);(99.08098997,0.2773158794);(105.0704253,0.4496949085);(107.0496898,1.390267217);(109.0653399,1.334609382);(115.0547752,1.471536767);(123.08099,1.972366314);(131.0860754,4.489673304);(133.0653399,10.89775586);(149.09664,13.94977702)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
CareneGrape wineBeverages, Alcoholic PublicationsShow
CareneMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow
CarenePepperHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Carene 2-(3-Methylphenyl)propan-2-olrabbiturine (minor)Not AvailableNot AvailableNot AvailableNot AvailableC10H14O150.104465071 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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