metabolite

Showing entry for Tolylacrylic acid (alpha-)

Identification

PhytoHub ID
PHUB000985
Name
Tolylacrylic acid (alpha-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
162.188
Monoisotopic Mass
162.068079562
Chemical Formula
C10H10O2
IUPAC Name
2-(4-methylphenyl)prop-2-enoic acid
InChI Key
SPMMMKHRSINRIN-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H10O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6H,2H2,1H3,(H,11,12)
SMILES
CC1=CC=C(C=C1)C(=C)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.32e-01 g/l
LogS (ALOGPS)
-2.41
LogP (ALOGPS)
2.66
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
37.3
Refractivity
46.78470000000001
Polarizability
17.360448040324464
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.381936519929073
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
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
Styrenes
Direct Parent Name
Styrenes
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Toluenes"]
External Descriptor Annotations
Not Available
Substituent Names
["Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Styrene", "Toluene"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,2.655054112);(27.02292522,1.109607762);(44.99710422,1.113500609);(49.00727602,1.278701404);(51.02292522,2.664813587);(53.00219012,1.314708861);(65.03857442,1.173409127);(70.00492882,1.104907506);(75.02292522,1.250717529);(77.03857442,2.217247746);(87.02292522,1.857893611);(89.03857442,1.668336481);(90.04639902,1.577618611);(91.05422362,1.680555286);(92.06204822,1.699863961);(114.046399,3.052445102);(115.0542236,3.580380866);(116.0620482,11.97954158);(117.065438,1.221259517);(117.0698728,10.39021903);(118.0732669,1.060794113);(118.0776974,11.67694357);(119.0810957,1.193914642);(134.0362272,1.467006534);(135.0440518,1.333304836);(144.0569623,6.124843577);(145.0647869,6.445173918);(146.0362272,2.087206589);(147.0440518,2.429562536);(161.059701,4.515484815);(162.0675256,7.074982577)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.0495460398);(41.03912516,0.0326848767);(44.99765427,0.0126934448);(51.0234751,0.0563936235);(53.03912516,0.0807359469);(55.05477522,0.0014563088);(65.03912516,0.0223777582);(67.05477522,0.1124102155);(71.01330434,1.132051129);(75.0234751,0.0026876628);(77.03912516,0.0650336218);(79.05477522,0.0010148545);(89.03912516,0.0859305073);(91.05477522,0.0358716467);(93.07042529,2.739751794);(97.0289544,0.0916231012);(101.0391252,0.0110326529);(103.0547752,0.0249068235);(111.0446045,0.1194512945);(117.0704253,22.87832044);(119.0496898,0.0436620527);(119.0860754,3.248420285);(123.0446045,0.095117803);(135.0446045,0.1990263059);(137.0602545,0.3220227053);(147.0446045,0.0894398249);(163.0759046,68.44633728)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(27.0234751,0.1186833977);(41.03912516,0.1025545567);(44.99765427,0.0332120379);(51.0234751,0.3143105865);(53.03912516,0.2313346957);(55.05477522,0.00919169);(65.03912516,0.1182122734);(67.05477522,0.2917959196);(71.01330434,2.231669657);(75.0234751,0.0351189851);(77.03912516,0.4044856591);(79.05477522,0.0139644731);(89.03912516,0.9602400859);(91.05477522,0.6124891141);(93.07042529,6.069899798);(97.0289544,0.1088057454);(101.0391252,0.0671346091);(103.0547752,0.1252543204);(111.0446045,0.1303673412);(117.0704253,49.17946224);(119.0496898,0.369435151);(119.0860754,8.03619251);(123.0446045,0.1093175658);(135.0446045,0.5646940543);(137.0602545,1.104791728);(147.0446045,0.1577198271);(163.0759046,28.49966197)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,1.570549952);(41.03912516,1.306070228);(44.99765427,0.1508028019);(51.0234751,3.970599182);(53.03912516,1.885402757);(55.05477522,0.1589357123);(65.03912516,3.657137477);(67.05477522,4.051723444);(71.01330434,2.068998339);(75.0234751,0.1995255953);(77.03912516,5.35406361);(79.05477522,0.1754130652);(89.03912516,8.519864656);(91.05477522,8.829031843);(93.07042529,12.75610827);(97.0289544,0.1127743365);(101.0391252,1.767302778);(103.0547752,2.58297316);(111.0446045,0.0855573528);(117.0704253,32.47644986);(119.0496898,0.2851450018);(119.0860754,5.961908666);(123.0446045,0.1332726298);(135.0446045,0.2990450976);(137.0602545,0.344444712);(147.0446045,0.1553535527);(163.0759046,1.14154592)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(25.00782503,0.0196764451);(39.0234751,0.0641645471);(44.99765427,0.1369767203);(49.00782503,0.0058339772);(51.0234751,0.0017677607);(53.03912516,0.0010259272);(63.0234751,0.0016296199);(65.03912516,0.0561139063);(68.99765427,0.1776425528);(75.0234751,0.0092452463);(77.03912516,0.006882295);(85.0289544,0.0085164862);(87.0234751,0.0016176461);(89.03912516,0.0063059247);(91.05477522,0.613370269);(95.01330434,0.0488725346);(101.0391252,0.1470312494);(109.0289544,0.0104995481);(111.0446045,0.0032661164);(115.0547752,0.6444747066);(117.0704253,27.97977807);(121.0289544,0.0405122478);(133.0289544,0.0390214903);(135.0446045,0.1097205924);(145.0289544,0.03671016);(161.0602545,69.82934396)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(25.00782503,0.2407007799);(39.0234751,0.1286661939);(44.99765427,0.3895521537);(49.00782503,0.0298478008);(51.0234751,0.0158908276);(53.03912516,0.021784115);(63.0234751,0.0142804241);(65.03912516,0.0904278666);(68.99765427,1.269165073);(75.0234751,0.0868444952);(77.03912516,0.1028054339);(85.0289544,0.0256978863);(87.0234751,0.0452429268);(89.03912516,0.0678170929);(91.05477522,5.164800619);(95.01330434,0.0454854942);(101.0391252,0.5858736897);(109.0289544,0.0611094636);(111.0446045,0.0190237794);(115.0547752,2.771678498);(117.0704253,53.80294696);(121.0289544,0.097099516);(133.0289544,0.1228949535);(135.0446045,0.4024977855);(145.0289544,0.1058224565);(161.0602545,34.29204372)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(25.00782503,1.057772985);(39.0234751,1.101424832);(44.99765427,4.456725583);(49.00782503,1.079779848);(51.0234751,0.6978617621);(53.03912516,0.1105075188);(63.0234751,0.6902497242);(65.03912516,1.660583311);(68.99765427,11.12929352);(75.0234751,1.625059954);(77.03912516,0.6921300212);(85.0289544,0.1446681272);(87.0234751,0.4990586321);(89.03912516,0.4337215373);(91.05477522,36.53774147);(95.01330434,0.1473884722);(101.0391252,7.856710847);(109.0289544,0.1542180718);(111.0446045,0.1416434297);(115.0547752,4.972143765);(117.0704253,19.99185625);(121.0289544,0.3176894708);(133.0289544,0.4864847682);(135.0446045,0.5785949993);(145.0289544,0.473474502);(161.0602545,2.963216606)

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 Tolylacrylic acid (alpha-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H10O2162.068079562 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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