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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:53:27 UTC

Update Date

2023-02-21 17:26:56 UTC

HMDB ID

HMDB0039427

Secondary Accession Numbers

HMDB39427

Metabolite Identification

Common Name

2-Hydroxy-3-(4-methoxyphenyl)propanoic acid

Description

2-Hydroxy-3-(4-methoxyphenyl)propanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and ryes (Secale cereale). This could make 2-hydroxy-3-(4-methoxyphenyl)propanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652307171819252D          

 14 14  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039427

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CC(O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13)

> <INCHI_KEY>
GEDLJGYFEOYKEG-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.1999

> <EXACT_MASS>
196.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.79912431093264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(4-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.0268255840000002

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.207394062903912

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6845370802111317

> <JCHEM_PKA_STRONGEST_BASIC>
-3.830314476296235

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
49.922000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(4-methoxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUL-18         0                                  
HETATM    1  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    7    9                                                       
CONECT    7    2    3    6                                                  
CONECT    8    4    5   14                                                  
CONECT    9    6   10   11                                                  
CONECT   10    9   12   13                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    1    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0039427
HETATM    1  C1  UNL     1      -4.729   0.192  -0.122  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.702   0.312   0.792  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.349   0.325   0.515  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.810   0.217  -0.742  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.459   0.232  -0.991  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.389   0.363   0.085  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.837   0.388  -0.093  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.500  -0.957  -0.036  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.068  -1.842  -0.985  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.974  -0.832  -0.184  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.630  -1.461  -1.050  1.00  0.00           O  
HETATM   12  O4  UNL     1       4.706   0.010   0.655  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.093   0.477   1.386  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.475   0.454   1.570  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.195  -0.799  -0.180  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.428   0.543  -1.143  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.549   0.905   0.184  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.473   0.116  -1.574  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.042   0.147  -1.983  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.267   1.099   0.639  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.052   0.815  -1.107  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.313  -1.354   1.000  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.263  -1.484  -1.875  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.638   1.010   0.417  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.556   0.581   2.245  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.890   0.541   2.576  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   13
CONECT    7    8   20   21
CONECT    8    9   10   22
CONECT    9   23
CONECT   10   11   11   12
CONECT   12   24
CONECT   13   14   14   25
CONECT   14   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-3-(4-methoxyphenyl)propanoate	Generator
2-Hydroxy-4'-methoxyphloretate	Generator

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.1999

Monoisotopic Molecular Weight

196.073558872

IUPAC Name

2-hydroxy-3-(4-methoxyphenyl)propanoic acid

Traditional Name

2-hydroxy-3-(4-methoxyphenyl)propanoic acid

CAS Registry Number

28030-15-1

SMILES

COC1=CC=C(CC(O)C(O)=O)C=C1

InChI Identifier

InChI=1S/C10H12O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13)

InChI Key

GEDLJGYFEOYKEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039427)
Cytoplasm (HMDB: HMDB0039427)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039427)

Source

Exogenous

Exogenous (HMDB: HMDB0039427)

Food

Food (HMDB: HMDB0039427)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Rye (FooDB: FOOD00169)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0039427)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039427)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	104 - 105 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	39090 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.02 g/L	ALOGPS
logP	0.92	ALOGPS
logP	1.03	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	49.92 m³·mol⁻¹	ChemAxon
Polarizability	19.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.761	31661259
DarkChem	[M-H]-	144.121	31661259
DeepCCS	[M+H]+	141.604	30932474
DeepCCS	[M-H]-	139.236	30932474
DeepCCS	[M-2H]-	174.46	30932474
DeepCCS	[M+Na]+	149.714	30932474
AllCCS	[M+H]+	144.2	32859911
AllCCS	[M+H-H2O]+	140.1	32859911
AllCCS	[M+NH4]+	148.0	32859911
AllCCS	[M+Na]+	149.1	32859911
AllCCS	[M-H]-	143.5	32859911
AllCCS	[M+Na-2H]-	144.2	32859911
AllCCS	[M+HCOO]-	145.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.43 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6236 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.54 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	62.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1429.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	314.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	121.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	357.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	398.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	125.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	831.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	367.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	988.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	249.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	315.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	390.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	233.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	102.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-3-(4-methoxyphenyl)propanoic acid	COC1=CC=C(CC(O)C(O)=O)C=C1	3190.9	Standard polar	33892256
2-Hydroxy-3-(4-methoxyphenyl)propanoic acid	COC1=CC=C(CC(O)C(O)=O)C=C1	1685.0	Standard non polar	33892256
2-Hydroxy-3-(4-methoxyphenyl)propanoic acid	COC1=CC=C(CC(O)C(O)=O)C=C1	1760.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-3-(4-methoxyphenyl)propanoic acid,1TMS,isomer #1	COC1=CC=C(CC(O[Si](C)(C)C)C(=O)O)C=C1	1816.7	Semi standard non polar	33892256
2-Hydroxy-3-(4-methoxyphenyl)propanoic acid,1TMS,isomer #2	COC1=CC=C(CC(O)C(=O)O[Si](C)(C)C)C=C1	1756.2	Semi standard non polar	33892256
2-Hydroxy-3-(4-methoxyphenyl)propanoic acid,2TMS,isomer #1	COC1=CC=C(CC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	1812.8	Semi standard non polar	33892256
2-Hydroxy-3-(4-methoxyphenyl)propanoic acid,1TBDMS,isomer #1	COC1=CC=C(CC(O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	2080.8	Semi standard non polar	33892256
2-Hydroxy-3-(4-methoxyphenyl)propanoic acid,1TBDMS,isomer #2	COC1=CC=C(CC(O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	2003.8	Semi standard non polar	33892256
2-Hydroxy-3-(4-methoxyphenyl)propanoic acid,2TBDMS,isomer #1	COC1=CC=C(CC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	2310.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fkc-3900000000-89f7497ce29140e69b71	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0100-9362000000-a9b7fc61dc2b5ea348d1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid 10V, Positive-QTOF	splash10-002b-0900000000-6ccbe4588ea44935fe6c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid 20V, Positive-QTOF	splash10-0ufs-0900000000-b29089901e38719e69d7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid 40V, Positive-QTOF	splash10-0a4i-4900000000-d2af3de1cc46914070c2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid 10V, Negative-QTOF	splash10-0002-1900000000-74676802bd7f6840f11f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid 20V, Negative-QTOF	splash10-0fdk-1900000000-5e2c775322a1993e89e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid 40V, Negative-QTOF	splash10-0abi-3900000000-cfe6f037808518919f3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid 10V, Negative-QTOF	splash10-00di-9200000000-7dd61f7a544cfbeea2a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid 20V, Negative-QTOF	splash10-00di-9300000000-95b440432758389c7f47	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid 40V, Negative-QTOF	splash10-0a70-8900000000-152ee7d9babd0a7ff13d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid 10V, Positive-QTOF	splash10-0f92-0900000000-5c27ea8c1ae5475e73ef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid 20V, Positive-QTOF	splash10-00di-3900000000-157ec5bc8dedd58b7f49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid 40V, Positive-QTOF	splash10-00bc-9500000000-a0faf64a91f6d7cbdeee	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019022

KNApSAcK ID

Not Available

Chemspider ID

14060380

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14868260

PDB ID

Not Available

ChEBI ID

173970

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1622281

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

2-Hydroxy-3-(4-methoxyphenyl)propanoic acid → 3-(4-methoxyphenyl)-2-(sulfooxy)propanoic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

2-Hydroxy-3-(4-methoxyphenyl)propanoic acid → 6-[1-carboxy-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
2-Hydroxy-3-(4-methoxyphenyl)propanoic acid → 3,4,5-trihydroxy-6-{[2-hydroxy-3-(4-methoxyphenyl)propanoyl]oxy}oxane-2-carboxylic acid	details

Showing metabocard for 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid (HMDB0039427)

MOL for HMDB0039427 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

3D MOL for HMDB0039427 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

3D SDF for HMDB0039427 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

3D-SDF for HMDB0039427 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

PDB for HMDB0039427 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

3D PDB for HMDB0039427 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

SMILES for HMDB0039427 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

INCHI for HMDB0039427 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

Structure for HMDB0039427 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

3D Structure for HMDB0039427 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions

Reactions