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Showing metabocard for Desaminotyrosine (HMDB0002199)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:41 UTC
Update Date2023-02-21 17:16:15 UTC
HMDB IDHMDB0002199
Secondary Accession Numbers
  • HMDB0061145
  • HMDB02199
  • HMDB61145
Metabolite Identification
Common NameDesaminotyrosine
DescriptionDesaminotyrosine, also known as 4-hydroxyphenylpropionic acid, is a normal constituent of human urine. It is a product of tyrosine metabolism; its concentration in urine increases in patients with gastrointestinal diseases. Desaminotyrosine is a major phenolic acid breakdown product of proanthocyanidin metabolism (PMID:15315398 ). Urinary desaminotyrosine is produced by Clostridium sporogenes and C. botulinum (PMID:29168502 ). Desaminotyrosine is also found in Acinetobacter, Bacteroides, Bifidobacteria, Bifidobacterium, Clostridium, Enterococcus, Escherichia, Eubacterium, Klebsiella, Lactobacillus, Pseudomonas, and Staphylococcus (PMID:29168502 , 28393285 , 19961416 ). Desaminotyrosine is a phenolic acid metabolite formed by the gut microflora detected after the consumption of whole grain.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002199 (Desaminotyrosine)

  Mrv1652309272007442D          

 12 12  0  0  0  0            999 V2000
 9994.8588 9994.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7181 9996.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4320 9996.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1481 9996.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8621 9996.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1481 9997.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0038 9996.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2895 9996.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5748 9996.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5748 9995.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2893 9994.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0038 9995.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 10  1  0  0  0  0
  7  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
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3D MOL for HMDB0002199 (Desaminotyrosine)

HMDB0002199
     RDKit          3D
Desaminotyrosine
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.9245   -1.1465    0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -0.1462    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    0.9986   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -0.1791   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    0.0213    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    0.0033    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    1.1783    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    1.1387   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   -0.0290   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666   -0.0267   -0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -1.2122    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -1.1880    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    1.8087    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.6581   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.1612   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    1.0036    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -0.7802    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    2.0900    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    2.0488   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632   -0.8363   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -2.1198    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -2.1241    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  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
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 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 HMDB0002199 (Desaminotyrosine)

  Mrv1652309272007442D          

 12 12  0  0  0  0            999 V2000
 9994.8588 9994.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7181 9996.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4320 9996.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1481 9996.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8621 9996.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1481 9997.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0038 9996.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2895 9996.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5748 9996.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5748 9995.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2893 9994.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0038 9995.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 10  1  0  0  0  0
  7  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002199

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)

> <INCHI_KEY>
NMHMNPHRMNGLLB-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.971746796751624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.7519974486666663

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.50593673911279

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.214213970870649

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958297991799353

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.947500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyphenyl propionic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002199 (Desaminotyrosine)

HMDB0002199
     RDKit          3D
Desaminotyrosine
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.9245   -1.1465    0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -0.1462    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    0.9986   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -0.1791   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    0.0213    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    0.0033    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    1.1783    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    1.1387   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   -0.0290   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666   -0.0267   -0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -1.2122    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -1.1880    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    1.8087    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.6581   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.1612   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    1.0036    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -0.7802    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    2.0900    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    2.0488   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632   -0.8363   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -2.1198    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -2.1241    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  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
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 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 HMDB0002199 (Desaminotyrosine)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8657.0708657.184   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8662.4078660.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8663.7408659.494   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8665.0768660.264   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8666.4098659.494   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8665.0768661.805   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8661.0748659.493   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.7408660.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8658.4068659.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8658.4068657.953   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8659.7408657.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.0748657.953   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2    7    3                                                       
CONECT    3    4    2                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    8   12    2                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11    1                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0002199 (Desaminotyrosine)

COMPND    HMDB0002199
HETATM    1  O1  UNL     1       3.924  -1.147   0.575  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.416  -0.146   0.043  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.155   0.999  -0.117  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.019  -0.179  -0.420  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.150   0.021   0.829  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.270   0.003   0.471  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.906   1.178   0.133  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.233   1.139  -0.198  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.932  -0.029  -0.199  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.267  -0.027  -0.538  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.319  -1.212   0.135  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.986  -1.188   0.469  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.135   1.809   0.488  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.794   0.658  -1.117  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.741  -1.161  -0.853  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.485   1.004   1.250  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.408  -0.780   1.548  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.314   2.090   0.145  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.744   2.049  -0.465  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.863  -0.836  -0.567  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.894  -2.120   0.124  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.500  -2.124   0.732  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5   14   15
CONECT    5    6   16   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 HMDB0002199 (Desaminotyrosine)

OC(=O)CCC1=CC=C(O)C=C1
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INCHI for HMDB0002199 (Desaminotyrosine)

InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Name3-(4-hydroxyphenyl)propanoic acid
Traditional Namehydroxyphenyl propionic acid
CAS Registry Number501-97-3
SMILES
OC(=O)CCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
InChI KeyNMHMNPHRMNGLLB-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
  • 3-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 effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point129 °CNot Available
Boiling Point352.40 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility61820 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.16HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Kidney
  • Liver
  • Spleen
Pathways
Normal Concentrations
Abnormal Concentrations
Associated Disorders and Diseases
Disease References
Irritable bowel syndrome
  1. Ponnusamy K, Choi JN, Kim J, Lee SY, Lee CH: Microbial community and metabolomic comparison of irritable bowel syndrome faeces. J Med Microbiol. 2011 Jun;60(Pt 6):817-27. doi: 10.1099/jmm.0.028126-0. Epub 2011 Feb 17. [PubMed:21330412 ]
  2. Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ]
Ulcerative colitis
  1. Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ]
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Attachment loss
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Missing teeth
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Periodontal Probing Depth
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Supragingival Plaque
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Associated OMIM IDs
DrugBank IDDB03897
Phenol Explorer Compound ID578
FooDB IDFDB000849
KNApSAcK IDC00029471
Chemspider ID9965
KEGG Compound IDC01744
BioCyc ID2-3-DIHYDROXYPHENYL-PROPIONATE
BiGG IDNot Available
Wikipedia LinkPhloretic acid
METLIN ID4148
PubChem Compound10394
PDB IDNot Available
ChEBI ID32980
Food Biomarker OntologyNot Available
VMH IDPHPPA
MarkerDB IDNot Available
Good Scents IDrw1185981
References
Synthesis ReferenceJin, Enqing. Preparation of 4-hydroxyphenylpropionic acid. Faming Zhuanli Shenqing Gongkai Shuomingshu (1998), 5 pp.
Material Safety Data Sheet (MSDS)Not Available
General References

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
Desaminotyrosine → 6-[4-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Desaminotyrosine → 3,4,5-trihydroxy-6-{[3-(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
Desaminotyrosine → 3-[4-(sulfooxy)phenyl]propanoic aciddetails