metabolite

Showing entry for 1-Hydroxyisopropylbenzoic acid (p-)

Identification

PhytoHub ID
PHUB000987
Name
1-Hydroxyisopropylbenzoic acid (p-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
180.203
Monoisotopic Mass
180.078644246
Chemical Formula
C10H12O3
IUPAC Name
4-(2-hydroxypropan-2-yl)benzoic acid
InChI Key
SLFZJKUFAVHARP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12)
SMILES
CC(C)(O)C1=CC=C(C=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.54e+00 g/l
LogS (ALOGPS)
-2.07
LogP (ALOGPS)
1.71
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
49.1871
Polarizability
18.887216443792695
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.0260484099267284
pKa (strongest acidic)
4.0619619602535915
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
Cymene-pTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical
CuminaldehydeTerpenoidsMonoterpenoidsNot 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", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenylpropane", "Tertiary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,2.525766953);(27.02292522,2.466050618);(29.03857442,1.340092182);(41.03857442,3.098713304);(43.01783932,4.206762747);(44.99710422,2.105244775);(57.03348852,3.49437759);(58.04131312,1.824293762);(59.04913772,3.674225735);(93.03348852,1.372488043);(95.01275342,1.604027589);(97.02840262,1.424397262);(105.0334885,2.122088045);(107.0127534,3.343236413);(117.0698728,1.229935371);(119.0491377,2.70025733);(119.085522,2.159473636);(121.0647869,5.332242777);(122.0362272,2.736985215);(123.0440518,3.301270902);(134.0726115,1.179584527);(135.0804361,2.014226735);(136.0882607,1.591998705);(145.0647869,2.837262311);(147.0440518,9.839171453);(149.0233167,1.963752524);(162.0675256,5.738902992);(163.0753502,7.01976819);(164.0467905,2.09885205);(165.0546151,9.937678623);(180.0780889,3.716871643)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.0380012491);(44.99765427,0.0088553289);(51.0234751,0.0075721845);(53.03912516,0.001914091);(59.04968984,0.0689228751);(67.05477522,0.0341414679);(79.05477522,0.2668890791);(85.06533991,0.0291863688);(93.07042529,0.0153230321);(95.01330434,0.0019640349);(95.04968984,0.0002099505);(97.0289544,0.0711471457);(109.0653399,0.0010493534);(111.08099,0.0107511031);(119.0860754,2.1841711);(121.0653399,0.0258872162);(123.0446045,6.8609645);(135.0446045,0.0229827428);(137.0602545,0.0260889351);(137.09664,1.688486604);(147.0446045,0.5713307542);(153.0551691,0.0299325316);(155.0708192,0.0173882169);(163.0759046,46.02694365);(165.0551691,0.7451803673);(181.0864693,41.24471612)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,0.3723690731);(44.99765427,0.0269924635);(51.0234751,0.1227647747);(53.03912516,0.1366490073);(59.04968984,0.3481947126);(67.05477522,0.0785577506);(79.05477522,2.821507679);(85.06533991,0.0519375698);(93.07042529,0.1094109011);(95.01330434,0.016347108);(95.04968984,0.0015449936);(97.0289544,0.2626873828);(109.0653399,0.0049961151);(111.08099,0.0989941711);(119.0860754,7.563892678);(121.0653399,0.0847859142);(123.0446045,27.27215903);(135.0446045,0.0950666724);(137.0602545,0.064228687);(137.09664,3.541555161);(147.0446045,1.048511394);(153.0551691,0.0317923026);(155.0708192,0.0482606512);(163.0759046,34.3959003);(165.0551691,0.5325190856);(181.0864693,20.86837442)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,0.9626965945);(44.99765427,0.1323204512);(51.0234751,1.677092768);(53.03912516,0.6105026129);(59.04968984,0.3315922031);(67.05477522,0.8727572595);(79.05477522,2.511739026);(85.06533991,0.0354876735);(93.07042529,5.951027473);(95.01330434,0.0625657172);(95.04968984,0.6027074004);(97.0289544,0.9606216863);(109.0653399,0.3059159019);(111.08099,0.4563607176);(119.0860754,37.8994906);(121.0653399,3.320054519);(123.0446045,3.796294356);(135.0446045,1.351909273);(137.0602545,1.061071573);(137.09664,2.244629019);(147.0446045,15.54624474);(153.0551691,0.1480107291);(155.0708192,0.0752018374);(163.0759046,16.35717945);(165.0551691,1.828175765);(181.0864693,0.8983506498)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.1727739294);(25.00782503,0.0008666053);(49.00782503,0.0008839009);(51.0234751,0.0016462274);(57.03403978,0.0340877429);(68.99765427,0.0240293103);(77.03912516,0.3559851875);(83.04968984,0.0362564589);(91.05477522,0.001736009);(93.03403978,0.0000559445);(95.01330434,0.0195721582);(107.0496898,0.0022125508);(109.0653399,0.0174654109);(117.0704253,8.7397202);(119.0496898,0.2299162096);(121.0289544,2.317605876);(135.08099,17.24443434);(145.0289544,0.1204535217);(151.0395191,0.0091509);(153.0551691,0.0471086877);(161.0602545,10.51402769);(163.0395191,0.352341993);(179.0708192,59.75766915)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.2595945449);(25.00782503,0.0041697195);(49.00782503,0.0164573849);(51.0234751,0.0311349101);(57.03403978,0.1090549203);(68.99765427,0.017267193);(77.03912516,10.48667467);(83.04968984,0.0377343685);(91.05477522,0.0190726025);(93.03403978,0.0005777665);(95.01330434,0.059014506);(107.0496898,0.0180825662);(109.0653399,0.1473948452);(117.0704253,19.39626562);(119.0496898,0.498908815);(121.0289544,11.39723665);(135.08099,23.28554434);(145.0289544,0.0713495202);(151.0395191,0.0500797095);(153.0551691,0.0583858774);(161.0602545,9.610708933);(163.0395191,0.2917488725);(179.0708192,24.13354167)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(17.00273965,0.6297467966);(25.00782503,0.1699161261);(49.00782503,0.8115572721);(51.0234751,2.004856699);(57.03403978,0.7738141422);(68.99765427,0.8795627148);(77.03912516,23.06663569);(83.04968984,1.073507543);(91.05477522,0.286201227);(93.03403978,0.5998140635);(95.01330434,0.5210518671);(107.0496898,0.1966129761);(109.0653399,3.317255986);(117.0704253,12.64314913);(119.0496898,9.192394981);(121.0289544,11.21386394);(135.08099,22.19488507);(145.0289544,0.4891174477);(151.0395191,0.2119392124);(153.0551691,0.4423620301);(161.0602545,1.444566307);(163.0395191,2.845129447);(179.0708192,4.992059329)

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
CuminaldehydeCuminHerbs 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 1-Hydroxyisopropylbenzoic acid (p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H12O3180.078644246 Publications
Cuminaldehyde 1-Hydroxyisopropylbenzoic acid (p-)rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H12O3180.078644246 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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