precursor

Showing entry for Valencic acid

Identification

PhytoHub ID
PHUB002373
Name
Valencic acid
Systematic Name
4-(3-methylbut-2-enoxy)benzoic acid
Synonyms
  • 4-(3-Methyl-but-2-enyloxy)-benzoic acid
  • 4-(3-methylbut-2-enoxy)benzoic acid
  • 4-prenyloxybenzoic acid
  • p-[(3-methyl-2-butenyl)oxy]benzoic acid
CAS Number
28090-15-5
Average Mass
206.241
Monoisotopic Mass
206.094294311
Chemical Formula
C12H14O3
IUPAC Name
4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid
InChI Key
KLZJDQVTNOMAKU-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14)
SMILES
CC(C)=CCOC1=CC=C(C=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.60e-01 g/l
LogS (ALOGPS)
-2.76
LogP (ALOGPS)
2.87
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
46.53
Refractivity
58.89560000000001
Polarizability
22.41549519020584
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.8807182773609386
pKa (strongest acidic)
4.357170627380259
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoic acids and derivatives
Direct Parent Name
Benzoic acids
Alternative Parent Names
["Alkyl aryl ethers", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenol ethers", "Phenoxy compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Alkyl aryl ether", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.886442486);(43.05477522,1.362289634);(67.05477522,1.073796867);(69.07042529,8.085592336);(79.05477522,0.1299580123);(95.04968984,0.1581809882);(107.0496898,0.2231748534);(111.0446045,0.1326031128);(119.0496898,0.1271758633);(121.0289544,1.300249673);(121.0653399,0.1407763764);(123.0446045,0.4313176075);(123.08099,0.2907569035);(139.0395191,3.076027147);(145.0653399,0.3120295331);(147.0446045,0.1947682337);(147.08099,0.1332469078);(149.0602545,0.1461855735);(159.08099,1.664733301);(161.0602545,0.128185815);(161.09664,13.13251563);(163.0395191,0.3783825994);(163.0759046,0.137762111);(163.1122901,1.846622895);(165.0551691,0.8405054227);(167.0708192,0.1306723507);(173.0602545,0.1581487661);(179.0708192,0.2600045898);(189.0915547,29.84759016);(191.0708192,0.3598061691);(207.1021193,32.91049808)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,7.391631958);(43.05477522,1.704871745);(45.07042529,1.387452396);(51.0234751,0.3240454779);(53.03912516,0.7398207727);(67.05477522,3.663967628);(69.07042529,26.07535532);(79.05477522,0.2719213095);(95.04968984,2.523717565);(107.0496898,0.2307866884);(119.0496898,1.717100234);(121.0289544,4.667418435);(121.0653399,0.7807717868);(123.0446045,2.022129033);(131.0496898,0.2825794288);(139.0395191,3.399108657);(145.0653399,0.6492317027);(147.0446045,0.6827341638);(147.08099,0.2609389299);(149.0602545,1.462856137);(159.0446045,0.2328060632);(159.08099,1.533194275);(161.09664,12.43347025);(163.0395191,1.184307186);(163.1122901,1.850428411);(165.0551691,0.7340480448);(167.0708192,1.620206467);(173.0602545,0.3818107264);(189.0915547,13.49132285);(191.0708192,0.2629775234);(207.1021193,6.036988841)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,5.425110815);(43.05477522,2.739241116);(51.0234751,4.690587745);(53.03912516,11.13427886);(65.03912516,6.618295871);(67.05477522,6.460525676);(69.07042529,17.38402067);(79.01838972,1.734086114);(79.05477522,4.77595998);(81.03403978,0.4975781353);(91.01838972,1.313776402);(93.03403978,3.435383166);(95.04968984,3.390195132);(107.0496898,1.102106466);(109.0289544,1.1424653);(111.0446045,0.551393045);(121.0289544,8.499963842);(123.0446045,1.902713789);(131.0496898,0.4557112189);(133.0653399,0.6079200591);(135.08099,1.066594829);(139.0395191,1.902794404);(143.0496898,0.6744941336);(145.0653399,4.448377583);(147.08099,0.9462340637);(159.08099,1.914312651);(161.09664,1.949231515);(163.0759046,0.9192983174);(173.0602545,0.7969418468);(189.0915547,1.104400378);(191.0708192,0.4160068755)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(41.03912516,0.1256177522);(44.99765427,0.1070704676);(65.03912516,0.1686758792);(67.05477522,0.9591579694);(77.03912516,0.1695005806);(83.04968984,0.0827597658);(93.03403978,2.156228833);(95.04968984,0.1621751472);(107.0133043,0.0504389278);(109.0289544,0.0681747473);(109.0653399,0.1792863122);(119.0133043,2.147767263);(119.0496898,0.0524704075);(121.0289544,0.1734445409);(123.0446045,0.0939883525);(133.0653399,0.0412118398);(137.023869,15.87295494);(139.0395191,0.2647309678);(145.0653399,0.1444130336);(157.0653399,0.1626850104);(159.08099,0.499191546);(161.023869,0.1074953277);(161.09664,21.43514194);(163.0395191,0.2470231133);(165.0551691,0.1801054108);(175.0395191,0.0486676313);(177.0551691,0.152973396);(179.0708192,0.4085903125);(187.0759046,4.10058394);(189.0551691,0.1667626216);(205.0864693,49.47071202)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(51.0234751,0.2276103082);(63.0234751,0.4875388248);(65.03912516,0.6752329436);(67.05477522,1.939830585);(77.03912516,1.905966653);(79.05477522,0.327534953);(93.03403978,18.72369802);(95.04968984,0.5070779965);(105.0340398,0.200153237);(107.0133043,0.2164697201);(109.0289544,0.8939208328);(111.008219,0.2085322096);(119.0133043,6.298375383);(119.0496898,0.5585875011);(121.0289544,0.598464099);(135.08099,0.254470355);(137.023869,26.87990672);(139.0395191,0.4015579978);(145.0653399,0.2281206751);(157.0653399,0.3850608296);(159.08099,1.161430741);(161.023869,0.479380612);(161.09664,19.93825697);(163.0395191,0.7907302814);(165.0551691,0.479955667);(175.0395191,0.3176477241);(177.0551691,0.4345901227);(179.0708192,0.430135539);(187.0759046,2.539137381);(189.0551691,0.3666382779);(205.0864693,11.14398684)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,0.5454515417);(44.99765427,0.8034262843);(51.0234751,1.771915702);(63.0234751,2.599574419);(65.03912516,1.75338183);(67.01838972,4.149374237);(67.05477522,2.950771479);(68.99765427,1.774349773);(77.00273965,0.7534393315);(77.03912516,2.491640938);(79.01838972,0.2849412459);(83.01330434,0.7913423929);(89.00273965,0.2738003096);(91.01838972,0.3332223624);(93.03403978,39.74182177);(95.01330434,1.138756026);(95.04968984,0.7152235615);(107.0133043,2.41321911);(109.0289544,0.3580640919);(119.0133043,14.03967431);(119.0496898,0.3309267051);(121.0289544,0.8061746288);(131.0496898,0.8869885417);(133.0653399,0.2323380413);(137.023869,15.5427836);(139.0395191,0.229796983);(145.0653399,0.472614392);(157.0653399,0.4375072356);(161.023869,0.2513849671);(161.09664,0.7687202336);(179.0708192,0.3573739554)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(95.04914,39.55);(95.04914,39.55);(95.04914,39.55);(121.02841,33.08);(121.02841,33.08);(139.03897,81.81);(139.03897,81.81);(139.03897,81.81);(207.10157,100.0);(207.10157,100.0);(207.10157,100.0);(207.10157,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(41.03858,24.93);(43.05423,11.39);(53.03858,19.47);(67.05423,23.01);(67.05423,23.01);(69.06988,100.0);(95.04914,30.33);(95.04914,30.33);(95.04914,30.33);(107.04914,8.17);(107.04914,8.17);(107.04914,8.17);(121.02841,54.28);(121.02841,54.28);(139.03897,26.66);(139.03897,26.66);(139.03897,26.66);(189.09101,8.07);(189.09101,8.07);(205.08592,8.2);(205.08592,8.2);(205.08592,8.2)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,6.98);(41.03858,100.0);(43.05423,12.6);(51.02293,9.57);(53.03858,47.65);(65.03858,26.73);(65.03858,26.73);(67.05423,14.63);(67.05423,14.63);(69.06988,22.66);(95.04914,10.94);(95.04914,10.94);(95.04914,10.94);(97.02841,9.38);(105.03349,9.94);(105.03349,9.94);(107.04914,14.33);(107.04914,14.33);(107.04914,14.33);(109.02841,7.29);(111.04406,7.83);(119.04914,12.75);(119.04914,12.75);(121.02841,22.42);(121.02841,22.42);(139.03897,7.29);(139.03897,7.29);(139.03897,7.29)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(93.03459,88.76);(137.02442,100.0);(137.02442,100.0);(137.02442,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(93.03459,100.0);(137.02442,15.44);(137.02442,15.44);(137.02442,15.44)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,41.55);(67.01894,35.87);(67.01894,35.87);(93.03459,56.49);(107.01385,59.74);(109.0295,100.0);(137.02442,34.43);(137.02442,34.43);(137.02442,34.43)

Food Sources

NameGroup
Celery stalksVegetables, Other vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Valencic acid Valencic acid glucuronidehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC18H22O9 Detailed Intervention Studies Publications
Valencic acid Valencic acid sulfatehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC12H14O6S Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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