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Showing metabocard for Protocatechuic acid (HMDB0001856)

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enzymes (4) Show 4 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-02-21 08:21:58 UTC
Update Date2023-02-21 17:15:50 UTC
HMDB IDHMDB0001856
Secondary Accession Numbers
  • HMDB01856
Metabolite Identification
Common NameProtocatechuic acid
DescriptionProtocatechuic acid, also known as protocatechuate or 3,4-dihydroxybenzoate, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. The enzyme protocatechuate 3,4-dioxygenase uses 3,4-dihydroxybenzoate and O2 to produce 3-carboxy-cis,cis-muconate. Protocatechuic acid is a drug. In the analogous hardening of the cockroach ootheca, the phenolic substance concerned is protocatechuic acid. Protocatechuic acid is a mild, balsamic, and phenolic tasting compound. Outside of the human body, protocatechuic acid is found, on average, in the highest concentration in a few different foods, such as garden onions, cocoa powders, and star anises and in a lower concentration in lentils, liquors, and red raspberries. Protocatechuic acid has also been detected, but not quantified in several different foods, such as cloud ear fungus, american pokeweeds, common mushrooms, fruits, and feijoa. This could make protocatechuic acid a potential biomarker for the consumption of these foods. It is also found in Allium cepa (17,540 ppm). It is a major metabolite of antioxidant polyphenols found in green tea. Similarly, PCA was reported to increase proliferation and inhibit apoptosis of neural stem cells. In vitro testing documented antioxidant and anti-inflammatory activity of PCA, while liver protection in vivo was measured by chemical markers and histological assessment.
Structure
Data?1676999750
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001856 (Protocatechuic acid)


  Mrv1652309272007452D          

 11 11  0  0  0  0            999 V2000
   -0.8703    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  9  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0001856 (Protocatechuic acid)

HMDB0001856
     RDKit          3D
Protocatechuic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.2677   -0.6454   -0.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    0.2249   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    1.5030   -0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -0.0901   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -1.3525   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -1.6538   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -0.7069    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -1.0414    0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    0.5545    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    1.5150    0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.8540    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    1.6422    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -2.1289   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731   -2.6499   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -0.3426    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    2.4641    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    1.8537    0.3743 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
M  END
Download

3D SDF for HMDB0001856 (Protocatechuic acid)


  Mrv1652309272007452D          

 11 11  0  0  0  0            999 V2000
   -0.8703    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  9  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001856

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

> <INCHI_KEY>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

> <FORMULA>
C7H6O4

> <MOLECULAR_WEIGHT>
154.121

> <EXACT_MASS>
154.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.8515611568227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxybenzoic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.0236980806666667

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.401748678864411

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.160229176821464

> <JCHEM_PKA_STRONGEST_BASIC>
-6.341303650784174

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
37.275999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001856 (Protocatechuic acid)

HMDB0001856
     RDKit          3D
Protocatechuic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.2677   -0.6454   -0.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    0.2249   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    1.5030   -0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -0.0901   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -1.3525   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -1.6538   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -0.7069    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -1.0414    0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    0.5545    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    1.5150    0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.8540    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    1.6422    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -2.1289   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731   -2.6499   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -0.3426    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    2.4641    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    1.8537    0.3743 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  8 15  1  0
 10 16  1  0
 11 17  1  0
M  END
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PDB for HMDB0001856 (Protocatechuic acid)

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  C   UNK     0      -1.625   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.958   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.292   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.292  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.958  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.625  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.626   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.626  -1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.291   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.291   3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.043   0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    1   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0001856 (Protocatechuic acid)

COMPND    HMDB0001856
HETATM    1  O1  UNL     1       3.268  -0.645  -0.847  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.463   0.225  -0.449  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.936   1.503  -0.170  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.042  -0.090  -0.277  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.561  -1.353  -0.549  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.789  -1.654  -0.386  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.692  -0.707   0.053  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.040  -1.041   0.206  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.203   0.555   0.324  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.084   1.515   0.762  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.139   0.854   0.161  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.268   1.642   0.791  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.230  -2.129  -0.896  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.173  -2.650  -0.601  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.696  -0.343   0.528  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.769   2.464   0.976  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.537   1.854   0.374  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5    5   11
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8    9
CONECT    8   15
CONECT    9   10   11   11
CONECT   10   16
CONECT   11   17
END
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SMILES for HMDB0001856 (Protocatechuic acid)

OC(=O)C1=CC(O)=C(O)C=C1
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INCHI for HMDB0001856 (Protocatechuic acid)

InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4,5-Dihydroxybenzoic acidChEBI
4-Carboxy-1,2-dihydroxybenzeneChEBI
Protocatehuic acidChEBI
3,4-Dihydroxybenzoic acidKegg
ProtocatechuateKegg
4,5-DihydroxybenzoateGenerator
ProtocatehuateGenerator
3,4-DihydroxybenzoateGenerator
Protocatechuic acid, monosodium saltHMDB
Protocatechuic acid, carboxy-14C-labeledHMDB
2,4-DihydroxybenzoateHMDB
2,4-Dihydroxybenzoic acidHMDB
b-ResorcylateHMDB
b-Resorcylic acidHMDB
beta-ResorcylateHMDB
beta-Resorcylic acidHMDB
3,4-DHBAHMDB
1,2-Dihydroxybenzene-4-carboxylic acidPhytoBank
Protocatechoic acidPhytoBank
Proto-catechuic acidPhytoBank
Protocatechuic acidHMDB
Chemical FormulaC7H6O4
Average Molecular Weight154.121
Monoisotopic Molecular Weight154.026608673
IUPAC Name3,4-dihydroxybenzoic acid
Traditional Name3,4-dihydroxybenzoic acid
CAS Registry Number99-50-3
SMILES
OC(=O)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChI KeyYQUVCSBJEUQKSH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHydroxybenzoic acid derivatives
Alternative Parents
Substituents
  • Dihydroxybenzoic acid
  • Hydroxybenzoic acid
  • Benzoic acid
  • Benzoyl
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point221 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility18.2 mg/mL at 14 °CYALKOWSKY,SH & DANNENFELSER,RM (1992)
LogP0.86HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available122.3http://allccs.zhulab.cn/database/detail?ID=AllCCS00000298
Predicted Molecular Properties
PropertyValueSource
Water Solubility12.4 g/LALOGPS
logP1.32ALOGPS
logP1.02ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)4.16ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.28 m³·mol⁻¹ChemAxon
Polarizability13.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.1731661259
DarkChem[M-H]-128.29331661259
AllCCS[M+H]+132.79232859911
AllCCS[M-H]-127.06332859911
DeepCCS[M+H]+133.25630932474
DeepCCS[M-H]-130.17830932474
DeepCCS[M-2H]-167.17830932474
DeepCCS[M+Na]+142.67730932474
AllCCS[M+H]+132.832859911
AllCCS[M+H-H2O]+128.332859911
AllCCS[M+NH4]+137.032859911
AllCCS[M+Na]+138.232859911
AllCCS[M-H]-127.132859911
AllCCS[M+Na-2H]-128.332859911
AllCCS[M+HCOO]-129.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Protocatechuic acidOC(=O)C1=CC(O)=C(O)C=C12799.2Standard polar33892256
Protocatechuic acidOC(=O)C1=CC(O)=C(O)C=C11513.6Standard non polar33892256
Protocatechuic acidOC(=O)C1=CC(O)=C(O)C=C11503.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Protocatechuic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(O)C(O)=C11814.1Semi standard non polar33892256
Protocatechuic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)O)=CC=C1O1749.4Semi standard non polar33892256
Protocatechuic acid,1TMS,isomer #3C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1O1791.0Semi standard non polar33892256
Protocatechuic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(O)=C11771.4Semi standard non polar33892256
Protocatechuic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=C(O)C(O[Si](C)(C)C)=C11747.8Semi standard non polar33892256
Protocatechuic acid,2TMS,isomer #3C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1O[Si](C)(C)C1778.8Semi standard non polar33892256
Protocatechuic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C11809.4Semi standard non polar33892256
Protocatechuic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(O)=C12065.6Semi standard non polar33892256
Protocatechuic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC=C1O2005.0Semi standard non polar33892256
Protocatechuic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1O2054.4Semi standard non polar33892256
Protocatechuic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C12288.9Semi standard non polar33892256
Protocatechuic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C12234.8Semi standard non polar33892256
Protocatechuic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C2280.4Semi standard non polar33892256
Protocatechuic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12482.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Protocatechuic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-0006-0913000000-0933eeed3701393aa41f2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Protocatechuic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0006-0911000000-ca1452bfe34749c0d8c12014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Protocatechuic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-00dl-9711000000-595a58baf84bb73670ae2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Protocatechuic acid GC-MS (3 TMS)splash10-0006-4912000000-a095cbdb4d3809a9b7752014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Protocatechuic acid EI-B (Non-derivatized)splash10-0gb9-9800000000-f08a8e55f19d388091c02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Protocatechuic acid GC-EI-TOF (Non-derivatized)splash10-0006-0913000000-0933eeed3701393aa41f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Protocatechuic acid GC-EI-TOF (Non-derivatized)splash10-0006-0911000000-ca1452bfe34749c0d8c12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Protocatechuic acid GC-EI-TOF (Non-derivatized)splash10-00dl-9711000000-595a58baf84bb73670ae2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Protocatechuic acid GC-MS (Non-derivatized)splash10-0006-4912000000-a095cbdb4d3809a9b7752017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Protocatechuic acid GC-EI-TOF (Non-derivatized)splash10-0006-0911000000-c141d09a094e57440cd42017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Protocatechuic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-114r-2900000000-ad8c99ac8e347f2d0a022016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Protocatechuic acid GC-MS (3 TMS) - 70eV, Positivesplash10-05aj-4092000000-dfefa4fd6fad51de9dbc2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Protocatechuic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Protocatechuic 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 - Protocatechuic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-03di-0900000000-9e8a76eec66c42952ee92012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Protocatechuic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0296-9100000000-145f71b183841a31fdc82012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Protocatechuic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-014i-9000000000-9044e5839d8d0b8f8ee62012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Protocatechuic acid EI-B (HITACHI M-52) , Positive-QTOFsplash10-0gb9-9800000000-f08a8e55f19d388091c02012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Protocatechuic acid LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOFsplash10-0a4i-0900000000-58c9b8232fbc187217d42012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Protocatechuic acid LC-ESI-QTOF , negative-QTOFsplash10-0a4i-0900000000-58c9b8232fbc187217d42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Protocatechuic acid , negative-QTOFsplash10-0a4i-0900000000-43a650326b83e2dfe5892017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Protocatechuic acid , positive-QTOFsplash10-0a4i-0900000000-61ebd9558aeeb60dda892017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Protocatechuic acid 40V, Negative-QTOFsplash10-0a4i-6900000000-dbc2159e590d48566b2c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Protocatechuic acid 35V, Negative-QTOFsplash10-0a4i-0900000000-e6774ca1e916f97ad70d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Protocatechuic acid 35V, Negative-QTOFsplash10-0a4i-0900000000-0bc46bd9df728e43dc632021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Protocatechuic acid 20V, Negative-QTOFsplash10-0a4i-1900000000-0d999db8c8012fe5222c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Protocatechuic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-7ecb0cf92a0c6bd881502021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protocatechuic acid 10V, Positive-QTOFsplash10-0a4r-0900000000-99ac3661fc7809f287962015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protocatechuic acid 20V, Positive-QTOFsplash10-0a4r-0900000000-df55ffdd340947acfac92015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protocatechuic acid 40V, Positive-QTOFsplash10-0pc9-9500000000-201668ae66ab0379946f2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protocatechuic acid 10V, Positive-QTOFsplash10-0a4r-0900000000-99ac3661fc7809f287962015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protocatechuic acid 20V, Positive-QTOFsplash10-0a4r-0900000000-df55ffdd340947acfac92015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protocatechuic acid 40V, Positive-QTOFsplash10-0pc9-9500000000-201668ae66ab0379946f2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protocatechuic acid 10V, Negative-QTOFsplash10-0udi-0900000000-0595d63853a488b9c6cf2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protocatechuic acid 20V, Negative-QTOFsplash10-0pb9-0900000000-d794b62eb087aaa84f942015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protocatechuic acid 40V, Negative-QTOFsplash10-0a4i-9700000000-32a6fa42639cb300cdc92015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protocatechuic acid 10V, Negative-QTOFsplash10-0udi-0900000000-0595d63853a488b9c6cf2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protocatechuic acid 20V, Negative-QTOFsplash10-0pb9-0900000000-d794b62eb087aaa84f942015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Protocatechuic acid 40V, Negative-QTOFsplash10-0a4i-9700000000-32a6fa42639cb300cdc92015-05-27Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Fibroblasts
  • Testis
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.49 +/- 0.062 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.226 +/- 0.044 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.224 +/- 0.036 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.231 +/- 0.037 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.267 +/- 0.046 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.253 +/- 0.039 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.239 +/- 0.044 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.2 +/- 0.034 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified1.232 +/- 1.033 uMAdult (>18 years old)Male
Normal		 details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 412 details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 412 details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 412 details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 412 details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 412 details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 412 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
FecesDetected and Quantified5.126 +/- 3.0496 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified6.424 +/- 7.786 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified7.397 +/- 11.420 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified8.111 +/- 6.683 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0.973 (0.0130-6.0148) nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleNormal details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.229 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.0330-1.110 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.048 +/- 0.008 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
UrineDetected and Quantified0.07 +/- 0.012 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.037 +/- 0.003 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 412 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 412 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 412 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 412 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 412 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 412 details
UrineDetected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
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 ]
  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 ]
Associated OMIM IDs
DrugBank IDDB03946
Phenol Explorer Compound ID412
FooDB IDFDB031135
KNApSAcK IDC00002668
Chemspider ID71
KEGG Compound IDC00230
BioCyc ID3-4-DIHYDROXYBENZOATE
BiGG IDNot Available
Wikipedia LinkProtocatechuic_acid
METLIN ID6350
PubChem Compound72
PDB IDNot Available
ChEBI ID36062
Food Biomarker OntologyNot Available
VMH ID34DHB
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Kristinsson J, Snorradottir I, Johannsson M: The metabolism of mebeverine in man: identification of urinary metabolites by gas chromatography/mass spectrometry. Pharmacol Toxicol. 1994 Mar;74(3):174-80. [PubMed:8008724 ]
  2. Liu KS, Tsao SM, Yin MC: In vitro antibacterial activity of roselle calyx and protocatechuic acid. Phytother Res. 2005 Nov;19(11):942-5. [PubMed:16317650 ]
  3. Ali BH, Al Wabel N, Blunden G: Phytochemical, pharmacological and toxicological aspects of Hibiscus sabdariffa L.: a review. Phytother Res. 2005 May;19(5):369-75. [PubMed:16106391 ]
  4. Petersen JR, Bissell MG, Mohammad AA: Laser induced resonance energy transfer--a novel approach towards achieving high sensitivity in capillary electrophoresis. I. Clinical diagnostic application. J Chromatogr A. 1996 Sep 13;744(1-2):37-44. [PubMed:8843662 ]
  5. Babich H, Sedletcaia A, Kenigsberg B: In vitro cytotoxicity of protocatechuic acid to cultured human cells from oral tissue: involvement in oxidative stress. Pharmacol Toxicol. 2002 Nov;91(5):245-53. [PubMed:12570031 ]
  6. Szumilo J: [Protocatechuic acid in cancer prevention]. Postepy Hig Med Dosw (Online). 2005;59:608-15. [PubMed:16407799 ]
  7. Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]

Enzymes

Enzyme Details
1. Catechol O-methyltransferase
General function:
Involved in magnesium ion binding
Specific function:
Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:
COMT
Uniprot ID:
P21964
Molecular weight:
30036.77
Reactions
Protocatechuic acid → Vanillic 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
Protocatechuic acid → 6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Protocatechuic acid → 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Protocatechuic acid → 6-(3,4-dihydroxybenzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Enzyme Details
3. Glycine N-acyltransferase
General function:
Involved in glycine N-acyltransferase activity
Specific function:
Mitochondrial acyltransferase which transfers an acyl group to the N-terminus of glycine and glutamine, although much less efficiently. Can conjugate numerous substrates to form a variety of N-acylglycines, with a preference for benzoyl-CoA over phenylacetyl-CoA as acyl donors. Thereby detoxify xenobiotics, such as benzoic acid or salicylic acid, and endogenous organic acids, such as isovaleric acid.
Gene Name:
GLYAT
Uniprot ID:
Q6IB77
Molecular weight:
18506.33
Reactions
Protocatechuic acid → 2-{[(3,4-dihydroxyphenyl)(hydroxy)methylidene]amino}acetic aciddetails
Enzyme Details
4. 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
Protocatechuic acid → Protocatechuic acid 3-O-sulfatedetails