metabolite

Showing entry for 2,5-dihydroxy-p-cymene

Identification

PhytoHub ID
PHUB001825
Name
2,5-dihydroxy-p-cymene
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
166.22
Monoisotopic Mass
166.099379691
Chemical Formula
C10H14O2
IUPAC Name
2-methyl-5-(propan-2-yl)benzene-1,4-diol
InChI Key
OQIOHYHRGZNZCW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3
SMILES
CC(C)C1=C(O)C=C(C)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.84e+00 g/l
LogS (ALOGPS)
-1.54
LogP (ALOGPS)
2.20
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
40.46
Refractivity
49.25180000000001
Polarizability
18.716055673484295
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.641401006323232
pKa (strongest acidic)
10.183236086967778
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
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
ThymolTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Aromatic monoterpenoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Cumenes", "Hydrocarbon derivatives", "Hydroquinones", "Meta cresols", "Monocyclic monoterpenoids", "Organooxygen compounds", "Ortho cresols", "Phenylpropanes", "Toluenes"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Cumene", "Hydrocarbon derivative", "Hydroquinone", "M-cresol", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "O-cresol", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Toluene"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(27.02292522,0.8833106072);(39.02292522,1.02830012);(41.03857442,1.273042687);(43.05422362,2.56819003);(55.05422362,0.9793905713);(67.01783932,2.022011683);(69.03348852,0.9608467702);(83.04913772,1.370447651);(95.04913772,1.050691116);(97.06478692,1.077213099);(121.0647869,1.818136488);(122.0362272,1.260540445);(123.0440518,1.862927443);(123.0804361,3.117167122);(124.0518764,2.14129728);(125.059701,1.097813445);(126.0675256,0.9172986937);(134.0726115,0.7455290393);(135.0440518,0.8882560528);(135.0804361,1.708531431);(136.0882607,1.248247828);(137.0960853,3.490132643);(138.1039099,1.600878969);(148.0882607,1.306215484);(149.0960853,0.823315512);(150.0675256,2.242769713);(151.0753502,14.17969244);(152.0787586,1.462568694);(165.0909994,2.408325919);(166.098824,10.47235798);(167.1022385,1.202114523)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(123.0440559,1.864374483);(125.0597059,6.671945261);(139.1117415,1.639707587);(149.0960915,3.526170051);(151.075356,0.7584683512);(167.1066561,78.02743395)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(39.02292652,1.527982557);(41.03857658,1.548231163);(43.05422664,4.587634188);(55.05422664,1.623460117);(69.0334912,2.427827723);(93.0334912,1.84958259);(95.04914126,3.83721132);(97.06479133,5.241492154);(123.0440559,4.07680354);(125.0597059,12.54179288);(137.0960915,4.901556173);(139.1117415,5.319571233);(149.0960915,2.654368972);(151.075356,1.564145739);(167.1066561,26.76972969)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02292652,5.29833484);(41.03857658,3.348009956);(43.05422664,1.697627413);(49.00727645,1.902415812);(55.05422664,9.205250747);(57.06987671,6.764700583);(65.03857658,9.059840159);(67.05422664,11.70549771);(69.0334912,4.511272907);(69.06987671,5.75778947);(71.08552677,1.123376613);(81.06987671,1.125366053);(83.04914126,1.024369812);(93.0334912,1.20469125);(95.04914126,2.380512022);(97.06479133,1.998923435);(121.1011768,2.918806189);(123.0804414,2.19563941);(133.0647913,1.415701252);(139.1117415,1.86471036);(149.0960915,2.303850418);(151.075356,1.680767938)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(67.0553238,0.9469715617);(69.07097387,0.3965115082);(123.045153,1.025404166);(137.0971886,1.465053906);(147.0815386,1.492516276);(165.0921032,91.92245165)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(39.02402368,1.479682558);(123.045153,8.558942639);(123.0815386,1.653029156);(137.0971886,7.08691198);(147.0815386,2.738715101);(165.0921032,64.0470707)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(39.02402368,4.211088891);(41.03967374,3.182394512);(55.0553238,2.097589438);(65.00328823,1.683260398);(65.03967374,2.157298777);(67.0189383,2.571290943);(67.0553238,5.330299667);(69.03458836,3.097609283);(69.07097387,3.786358222);(81.03458836,2.084046436);(93.03458836,5.406205499);(95.05023842,5.032771786);(97.06588849,2.791734758);(107.0138529,1.964486805);(121.0658885,6.132087261);(123.045153,5.892501132);(123.0815386,2.513100033);(133.0658885,2.444859373);(135.0815386,1.74390074);(137.0971886,7.158052507);(147.0815386,2.617820788);(149.0608031,3.463324983);(165.0921032,3.514591119)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
ThymolCommon oreganoHerbs and Spices PublicationsShow
ThymolCommon thymeHerbs and Spices PublicationsShow
ThymolNigella (Nigella sativa)Herbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Thymol 2,5-dihydroxy-p-cymeneNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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