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Showing metabocard for 4-Hydroxyphenyl-2-propionic acid (HMDB0041683)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-12 03:36:10 UTC
Update Date2023-02-21 17:28:55 UTC
HMDB IDHMDB0041683
Secondary Accession Numbers
  • HMDB41683
Metabolite Identification
Common Name4-Hydroxyphenyl-2-propionic acid
Description4-Hydroxyphenyl-2-propionic 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. 4-Hydroxyphenyl-2-propionic acid has been detected in multiple biofluids, such as urine and blood (PMID: 20428313 ). Within the cell, 4-hydroxyphenyl-2-propionic acid is primarily located in the cytoplasm.
Structure
Data?1677000535
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041683 (4-Hydroxyphenyl-2-propionic acid)

      
  Mrv1652305081823172D          

 12 12  0  0  0  0            999 V2000
   -0.9281    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
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3D MOL for HMDB0041683 (4-Hydroxyphenyl-2-propionic acid)

HMDB0041683
     RDKit          3D
4-Hydroxyphenyl-2-propionic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.9271    0.2079   -1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    0.5603    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -0.1413    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.4877    1.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -1.5195    1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    0.3012    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    1.3625    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    1.1683    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -0.0980    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698   -0.2707    0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -1.1660    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -0.9690    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    0.3629   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    0.9485   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -0.8200   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    1.6723    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -2.1070    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    2.3970    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    2.0014    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437   -0.3971    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -2.1542    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -1.8272   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0041683 (4-Hydroxyphenyl-2-propionic acid)

      
  Mrv1652305081823172D          

 12 12  0  0  0  0            999 V2000
   -0.9281    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041683

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)

> <INCHI_KEY>
ZHMMPVANGNPCBW-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.768579958339338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.850415062

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504758566815747

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.078091199354523

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9586718523887905

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.92100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyhydratropate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0041683 (4-Hydroxyphenyl-2-propionic acid)

HMDB0041683
     RDKit          3D
4-Hydroxyphenyl-2-propionic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.9271    0.2079   -1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    0.5603    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -0.1413    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.4877    1.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -1.5195    1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    0.3012    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    1.3625    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    1.1683    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -0.0980    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698   -0.2707    0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -1.1660    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -0.9690    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    0.3629   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    0.9485   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -0.8200   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    1.6723    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -2.1070    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    2.3970    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    2.0014    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437   -0.3971    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -2.1542    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -1.8272   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0041683 (4-Hydroxyphenyl-2-propionic acid)

HEADER    PROTEIN                                 08-MAY-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAY-18         0                                  
HETATM    1  C   UNK     0      -1.732   3.520   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.066   2.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.066   1.210   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.732   0.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.399   1.210   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.399   2.750   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.935   0.440   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.400   3.520   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.733   2.750   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.400   5.060   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.067   3.520   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.733   1.210   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8   11   12                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0041683 (4-Hydroxyphenyl-2-propionic acid)

COMPND    HMDB0041683
HETATM    1  C1  UNL     1      -1.927   0.208  -1.390  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.516   0.560   0.042  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.315  -0.141   1.035  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.020   0.488   1.853  1.00  0.00           O  
HETATM    5  O2  UNL     1      -2.314  -1.520   1.097  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.067   0.301   0.131  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.794   1.362   0.269  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.157   1.168   0.356  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.685  -0.098   0.306  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.070  -0.271   0.397  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.835  -1.166   0.168  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.451  -0.969   0.080  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.034   0.363  -1.471  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.415   0.948  -2.040  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.614  -0.820  -1.587  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.711   1.672   0.105  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.943  -2.107   0.540  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.450   2.397   0.316  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.832   2.001   0.465  1.00  0.00           H  
HETATM   20  H8  UNL     1       4.544  -0.397   1.278  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.250  -2.154   0.130  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.190  -1.827  -0.028  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    6   16
CONECT    3    4    4    5
CONECT    5   17
CONECT    6    7    7   12
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   11
CONECT   10   20
CONECT   11   12   12   21
CONECT   12   22
END
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SMILES for HMDB0041683 (4-Hydroxyphenyl-2-propionic acid)

CC(C(O)=O)C1=CC=C(O)C=C1
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INCHI for HMDB0041683 (4-Hydroxyphenyl-2-propionic acid)

InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxyphenyl-2-propionateGenerator
2-HPPA CPDHMDB
2-(4-Hydroxyphenyl)propionic acidHMDB
4-Hydroxy-α-methylbenzeneacetic acidHMDB
2-(4-Hydroxyphenyl)propanoic acidHMDB
2-(p-Hydroxyphenyl)-propionic acidHMDB
Methyl 4-hydroxyphenylacetic acidHMDB
4-Hydroxyhydratropic acidHMDB
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Name2-(4-hydroxyphenyl)propanoic acid
Traditional Name4-hydroxyhydratropate
CAS Registry Number938-96-5
SMILES
CC(C(O)=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
InChI KeyZHMMPVANGNPCBW-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 2-phenylpropanoic-acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.84 g/LALOGPS
logP1.52ALOGPS
logP1.85ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.92 m³·mol⁻¹ChemAxon
Polarizability16.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.7831661259
DarkChem[M-H]-132.48331661259
DeepCCS[M+H]+133.84530932474
DeepCCS[M-H]-130.99430932474
DeepCCS[M-2H]-167.11930932474
DeepCCS[M+Na]+142.29130932474
AllCCS[M+H]+135.332859911
AllCCS[M+H-H2O]+130.932859911
AllCCS[M+NH4]+139.432859911
AllCCS[M+Na]+140.632859911
AllCCS[M-H]-134.332859911
AllCCS[M+Na-2H]-135.332859911
AllCCS[M+HCOO]-136.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.3.25 minutes32390414
Predicted by Siyang on May 30, 202210.3706 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.89 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid37.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1317.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid323.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid122.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid186.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid102.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid417.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid390.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)101.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid804.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid344.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1037.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid259.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid300.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate435.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA228.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water123.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxyphenyl-2-propionic acidCC(C(O)=O)C1=CC=C(O)C=C13109.9Standard polar33892256
4-Hydroxyphenyl-2-propionic acidCC(C(O)=O)C1=CC=C(O)C=C11550.8Standard non polar33892256
4-Hydroxyphenyl-2-propionic acidCC(C(O)=O)C1=CC=C(O)C=C11619.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxyphenyl-2-propionic acid,1TMS,isomer #1CC(C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C11655.6Semi standard non polar33892256
4-Hydroxyphenyl-2-propionic acid,1TMS,isomer #2CC(C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C11635.9Semi standard non polar33892256
4-Hydroxyphenyl-2-propionic acid,2TMS,isomer #1CC(C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C11661.3Semi standard non polar33892256
4-Hydroxyphenyl-2-propionic acid,1TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C11915.2Semi standard non polar33892256
4-Hydroxyphenyl-2-propionic acid,1TBDMS,isomer #2CC(C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C11916.8Semi standard non polar33892256
4-Hydroxyphenyl-2-propionic acid,2TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12153.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenyl-2-propionic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-4900000000-e57ad67ceeefc0162be22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenyl-2-propionic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00g3-9640000000-3de19c58f9e40303ed0f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenyl-2-propionic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid LC-ESI-QQ , negative-QTOFsplash10-014i-0900000000-0d1c1fd48877d2f300572017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid LC-ESI-QQ , negative-QTOFsplash10-01b9-2900000000-0e20fe3cb14a45fb328f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid LC-ESI-QQ , negative-QTOFsplash10-014i-4900000000-9945b825ae4cd1e9e1582017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid LC-ESI-QQ , negative-QTOFsplash10-00kf-9700000000-b25269bd8454951950fb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid LC-ESI-QQ , negative-QTOFsplash10-0006-9200000000-7284c76e93a8edba4eae2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid 40V, Negative-QTOFsplash10-00kf-9400000000-12fe471e799b97235adb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid 20V, Negative-QTOFsplash10-014i-3900000000-17f695af01e19cdbf4ac2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid 10V, Negative-QTOFsplash10-01b9-1900000000-9f66de1879e0b19978c92021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid 10V, Positive-QTOFsplash10-014j-0900000000-234abc35f0b9f45adbd22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid 20V, Positive-QTOFsplash10-006t-1900000000-a44e00b2e6f6e3490e2e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid 40V, Positive-QTOFsplash10-0fxy-9700000000-0a97f98fd80379ea68982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid 10V, Negative-QTOFsplash10-014i-0900000000-3de25720a4f194f0da7d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid 20V, Negative-QTOFsplash10-00xr-0900000000-f5c493ba5fa35fca91a82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid 40V, Negative-QTOFsplash10-006x-9400000000-47e0704f057baaa82a6a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid 10V, Negative-QTOFsplash10-01b9-0900000000-53d480b3d16086df53ea2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid 20V, Negative-QTOFsplash10-006x-8900000000-01950ade1861822322192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid 40V, Negative-QTOFsplash10-0006-9700000000-052ca9a80507cd8361612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid 10V, Positive-QTOFsplash10-00di-1900000000-a5e3783e63935aa6da352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid 20V, Positive-QTOFsplash10-00di-6900000000-c358ae72c73ee60a79452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl-2-propionic acid 40V, Positive-QTOFsplash10-00or-9100000000-3daa5e359535bef6a5582021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.266 +/- 0.106 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.094 +/- 0.021 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.168 +/- 0.038 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.246 +/- 0.071 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.094 +/- 0.011 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.087 +/- 0.015 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.192 +/- 0.108 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.393 +/- 0.339 uMAdult (>18 years old)Male
Normal		 details
UrineDetected and Quantified0.466 +/- 0.116 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029844
KNApSAcK IDNot Available
Chemspider ID92601
KEGG Compound IDC03080
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102526
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Enzymes

Enzyme Details
1. 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
4-Hydroxyphenyl-2-propionic acid → 6-[4-(1-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
4-Hydroxyphenyl-2-propionic acid → 3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)propanoyl]oxy}oxane-2-carboxylic aciddetails
Enzyme Details
2. Sulfotransferase 1A3
General function:
sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:
SULT1A3
Uniprot ID:
P0DMM9
Molecular weight:
34195.96
Reactions
4-Hydroxyphenyl-2-propionic acid → 2-[4-(sulfooxy)phenyl]propanoic aciddetails