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Showing metabocard for Phenyllactic acid (HMDB0000779)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:06 UTC
HMDB IDHMDB0000779
Secondary Accession Numbers
  • HMDB00779
Metabolite Identification
Common NamePhenyllactic acid
Description
Structure
Data?1582752155
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000779 (Phenyllactic acid)

<string xmlns="http://www.chemspider.com/">
  Mrv1652304222011142D          

 12 12  0  0  1  0            999 V2000
    4.0108   -3.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -3.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -3.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -0.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -0.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334   -2.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -1.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
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3D MOL for HMDB0000779 (Phenyllactic acid)

HMDB0000779
     RDKit          3D
Phenyllactic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    4.0031    0.0631    0.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -0.0080    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.3048   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -0.4245    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -0.7104    1.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    0.6814   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    0.3357   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816    0.6558    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    0.3345    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -0.3434    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -0.6807   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -0.3411   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    1.2606   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -1.3593   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -1.5769    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.6302    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.8167   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    1.1884    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    0.5885    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323   -0.5954    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -1.2080   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -0.6120   -1.9056 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0000779 (Phenyllactic acid)

<string xmlns="http://www.chemspider.com/">
  Mrv1652304222011142D          

 12 12  0  0  1  0            999 V2000
    4.0108   -3.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -3.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -3.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -0.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -0.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334   -2.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -1.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000779

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CC1=CC=CC=C1)C(O)=O

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

> <INCHI_KEY>
VOXXWSYKYCBWHO-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.69530388015452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.1844968496666666

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.19195842902614

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.020980916532307

> <JCHEM_PKA_STRONGEST_BASIC>
-3.837374293517553

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.458800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-phenyllactic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000779 (Phenyllactic acid)

HMDB0000779
     RDKit          3D
Phenyllactic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    4.0031    0.0631    0.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -0.0080    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.3048   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -0.4245    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -0.7104    1.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    0.6814   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    0.3357   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816    0.6558    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    0.3345    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -0.3434    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -0.6807   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -0.3411   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    1.2606   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -1.3593   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -1.5769    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.6302    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.8167   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    1.1884    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    0.5885    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323   -0.5954    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -1.2080   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -0.6120   -1.9056 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

PDB for HMDB0000779 (Phenyllactic acid)

HEADER    PROTEIN                                 22-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: <string xmlns="http://www.chemspider.com/">       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-20         0                                  
HETATM    1  O   UNK     0       7.487  -6.947   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.719  -5.619   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.177  -5.619   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.409  -4.284   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.177  -2.956   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.409  -1.621   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.873  -1.621   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.105  -2.956   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.873  -4.284   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.487  -4.284   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.022  -4.284   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.719  -2.956   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0000779 (Phenyllactic acid)

COMPND    HMDB0000779
HETATM    1  O1  UNL     1       4.003   0.063   0.951  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.158  -0.008   0.028  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.511   0.305  -1.276  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.752  -0.424   0.275  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.519  -0.710   1.609  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.835   0.681  -0.221  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.592   0.336  -0.007  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.282   0.656   1.142  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.612   0.335   1.342  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.288  -0.343   0.341  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.622  -0.681  -0.829  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.294  -0.341  -0.989  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.371   1.261  -1.616  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.597  -1.359  -0.297  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.947  -1.577   1.813  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.127   1.630   0.275  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.070   0.817  -1.298  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.743   1.188   1.924  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.153   0.589   2.250  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.332  -0.595   0.499  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.177  -1.208  -1.589  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.794  -0.612  -1.906  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    6   14
CONECT    5   15
CONECT    6    7   16   17
CONECT    7    8    8   12
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   22
END
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SMILES for HMDB0000779 (Phenyllactic acid)

OC(CC1=CC=CC=C1)C(O)=O
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INCHI for HMDB0000779 (Phenyllactic acid)

InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Name2-hydroxy-3-phenylpropanoic acid
Traditional Nameβ-phenyllactic acid
CAS Registry Number828-01-3
SMILES
OC(CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
InChI KeyVOXXWSYKYCBWHO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Hydroxy acid
  • Monocyclic benzene moiety
  • Alpha-hydroxy acid
  • Tertiary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point98 °CNot Available
Boiling Point331.00 °C. @ 332.00 mm Hg (est)The Good Scents Company Information System
Water Solubility64210 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.83HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg134.3630932474
[M-H]-Not Available134.549http://allccs.zhulab.cn/database/detail?ID=AllCCS00000430
[M+H]+Not Available137.91http://allccs.zhulab.cn/database/detail?ID=AllCCS00000430
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
Abnormal Concentrations
Associated Disorders and Diseases
Disease References
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 ]
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 ]
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 ]
Phenylketonuria
  1. Monch E, Kneer J, Jakobs C, Arnold M, Diehl H, Batzler U: Examination of urine metabolites in the newborn period and during protein loading tests at 6 months of age--Part 1. Eur J Pediatr. 1990;149 Suppl 1:S17-24. [PubMed:2091926 ]
  2. Clemens PC, Schunemann MH, Hoffmann GF, Kohlschutter A: Plasma concentrations of phenyllactic acid in phenylketonuria. J Inherit Metab Dis. 1990;13(2):227-8. [PubMed:2116554 ]
  3. Rampini S, Vollmin JA, Bosshard HR, Muller M, Curtius HC: Aromatic acids in urine of healthy infants, persistent hyperphenylalaninemia, and phenylketonuria, before and after phenylalanine load. Pediatr Res. 1974 Jul;8(7):704-9. [PubMed:4837567 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093343
KNApSAcK IDC00000150
Chemspider ID1263
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1303
PDB IDNot Available
ChEBI ID50392
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000250
Good Scents IDNot Available
References
Synthesis ReferenceYu, Jian Ming; Xue, Fen. A method of synthesis of phenyllactic acid and substituted phenyllactic acids. Chinese Chemical Letters (1993), 4(8), 673-4.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Iijima S, Ishii A, Miyakoshi T, Odaira T, Musha M: Studies on the experimental phenylketonuria in rats. Tohoku J Exp Med. 1975 Oct;117(2):167-78. [PubMed:1209606 ]
  2. Sarkissian CN, Scriver CR, Mamer OA: Measurement of phenyllactate, phenylacetate, and phenylpyruvate by negative ion chemical ionization-gas chromatography/mass spectrometry in brain of mouse genetic models of phenylketonuria and non-phenylketonuria hyperphenylalaninemia. Anal Biochem. 2000 May 1;280(2):242-9. [PubMed:10790306 ]
  3. Beloborodova NV, Khodakova AS, Bairamov IT, Olenin AY: Microbial origin of phenylcarboxylic acids in the human body. Biochemistry (Mosc). 2009 Dec;74(12):1350-5. [PubMed:19961416 ]
  4. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

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
Phenyllactic acid → 3-phenyl-2-(sulfooxy)propanoic aciddetails
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
Phenyllactic acid → 6-(1-carboxy-2-phenylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Phenyllactic acid → 3,4,5-trihydroxy-6-[(2-hydroxy-3-phenylpropanoyl)oxy]oxane-2-carboxylic aciddetails