PhytoHub: Showing entry for 2-Hydroxymethyl-4-(1-methylethyl)benzoic acid

2-Hydroxymethyl-4-(1-methylethyl)benzoic acid

Identification

PhytoHub ID

PHUB001792

Name

2-Hydroxymethyl-4-(1-methylethyl)benzoic acid

Systematic Name

2-hydroxy-p-mentha-1,3,5-trien-7-oic acid

Synonyms

Not Available

CAS Number

20154-41-0

Average Mass

180.203

Monoisotopic Mass

180.078644246

Chemical Formula

C₁₀H₁₂O₃

IUPAC Name

2-hydroxy-4-(propan-2-yl)benzoic acid

InChI Key

QHKBRMHTGGMYFC-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H12O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h3-6,11H,1-2H3,(H,12,13)

SMILES

CC(C)C1=CC=C(C(O)=O)C(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.58e-01 g/l
LogS (ALOGPS): -2.44
LogP (ALOGPS): 3.18
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 2
Polar Surface Area: 57.53
Refractivity: 49.48590000000001
Polarizability: 18.936535737179597
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -6.289865130752812
pKa (strongest acidic): 2.9585638002169423
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 19379583

Taxonomy as Metabolite

Family: Terpenoid metabolites
Class: Monoterpenoid metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Carvacrol	Terpenoids	Monoterpenoids	Not Available	Show 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", "1-hydroxy-4-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Cumenes", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Organic oxides", "Organooxygen compounds", "Phenylpropanes", "Salicylic acids", "Vinylogous acids"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Cumene", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Salicylic acid", "Salicylic acid or derivatives", "Vinylogous acid"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(135.0804414,12.24188294);(137.0960915,4.060544507);(139.0389705,2.913280134);(145.0647913,1.801782642);(163.075356,34.0313476);(181.0859207,38.17528467)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(107.0855268,2.691263396);(121.0284058,2.770230304);(123.0440559,2.828485062);(133.0647913,2.582055299);(135.0804414,17.7831901);(137.0960915,6.220123099);(145.0647913,4.817381493);(163.075356,28.64508359);(181.0859207,12.19892109)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02292652,1.035659498);(49.00727645,3.429950681);(51.02292652,2.553363904);(55.05422664,1.955633799);(65.03857658,4.787669518);(67.05422664,4.20577774);(79.05422664,1.806043724);(81.06987671,1.302896114);(91.05422664,7.84789898);(93.06987671,8.812899903);(95.08552677,2.331874669);(105.0698767,4.993206065);(107.0855268,3.461086533);(117.0698767,4.543126405);(119.0491413,3.91081804);(121.0647913,3.328215239);(133.0647913,1.958807558);(135.0804414,5.406394721);(137.0960915,1.006372646);(145.0647913,4.264330774);(147.0440559,2.149883508);(163.075356,5.325197748)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(117.0709739,0.9064637634);(133.0658885,1.534705929);(135.0815386,37.90305366);(151.0764532,0.3516706351);(161.0608031,5.036407483);(179.0713678,52.71636958)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(93.03458836,1.572686965);(117.0709739,4.093269001);(133.0658885,4.174289624);(135.0815386,63.17008707);(161.0608031,4.738924642);(179.0713678,14.78325256)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(91.0553238,3.960841257);(93.03458836,4.798025008);(93.07097387,5.006265228);(105.0709739,4.795243143);(107.0866239,2.437811866);(117.0345884,2.696105166);(117.0709739,8.214076631);(119.0502384,14.18387795);(133.0658885,8.757188911);(135.0815386,25.24583013)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Carvacrol	Common oregano	Herbs and Spices	Publications	Show
Carvacrol	Common thyme	Herbs and Spices	Publications	Show
Carvacrol	Hop marjoram	Herbs and Spices	Publications	Show
Carvacrol	Nigella (Nigella sativa)	Herbs and Spices	Publications	Show
Carvacrol	Summer savory	Herbs and Spices	Publications	Show
Carvacrol	Sweet marjoram	Herbs and Spices	Publications	Show
Carvacrol	Thyme (Thymus capitatus )	Herbs and Spices	Publications	Show
Carvacrol	Winter savory	Herbs and Spices	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Carvacrol		2-Hydroxymethyl-4-(1-methylethyl)benzoic acid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₂O₃	180.078644246

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for 2-Hydroxymethyl-4-(1-methylethyl)benzoic acid