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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-12 18:57:27 UTC

Update Date

2020-11-09 23:30:14 UTC

HMDB ID

HMDB0124993

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Protocatechuic acid 3-O-sulfate

Description

Protocatechuic acid sulfate, also known as 3,4-DHBA sulfate, is an endogenous phenolic acid metabolite found to be elevated in mice urine after rye-bran supplemented diets which makes this compound a potential urinary biomarker of whole grain intake (PMID: 25944556 ). BioTransformer predicts that protocatechuic acid 3-O-sulfate is a product of 3,4-dihydroxybenzoic acid metabolism via a 3-O-sulfation-of-phenolic-compound reaction catalyzed by sulfotransferase 1A3 (P0DMM9) and sulfotransferase enzymes (PMID: 30612223 ).

Structure

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


  Mrv1652303102017002D          

 15 15  0  0  0  0            999 V2000
    3.2153    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    0.6183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  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
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0124993

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
GSFKEOSQCKWCLH-UHFFFAOYSA-N

> <FORMULA>
C7H6O7S

> <MOLECULAR_WEIGHT>
234.18

> <EXACT_MASS>
233.983423707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.011285984419956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
1.1983847343333331

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.125478097027699

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.69575942997587

> <JCHEM_PKA_STRONGEST_BASIC>
-4.517435120762646

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
47.2678

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  O   UNK     0       6.002   1.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.668   1.925   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.668   3.465   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.334   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001   1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.667   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.001  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.667  -1.155   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.337   1.925   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      -2.004   1.154   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0      -1.233  -0.183   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.775  -0.183   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.667   1.925   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7                                                            
CONECT   11   12                                                            
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12    6                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4-Dihydroxybenzoate 3-O-sulfate	Generator
3,4-Dihydroxybenzoate 3-O-sulphate	Generator
3,4-Dihydroxybenzoic acid 3-O-sulfuric acid	Generator
3,4-Dihydroxybenzoic acid 3-O-sulphuric acid	Generator
4-Hydroxy-3-(sulfooxy)benzoate	Generator
4-Hydroxy-3-(sulphooxy)benzoate	Generator
4-Hydroxy-3-(sulphooxy)benzoic acid	Generator
4-Hydroxy-3-(sulfooxy)benzoic acid	HMDB
5-Carboxy-2-hydroxyphenyl sulfate	HMDB
5-Carboxy-2-hydroxyphenyl sulphate	HMDB
Protocatechuic acid 3-sulfate	HMDB
Protocatechuic acid 3-sulphate	HMDB
Protocatechuic acid sulfate	HMDB
Protocatechuic acid sulphate	HMDB
3,4-DHBA sulfate	HMDB
3,4-DHBA sulphate	HMDB

Chemical Formula

C₇H₆O₇S

Average Molecular Weight

234.18

Monoisotopic Molecular Weight

233.983423707

IUPAC Name

4-hydroxy-3-(sulfooxy)benzoic acid

Traditional Name

4-hydroxy-3-(sulfooxy)benzoic acid

CAS Registry Number

76496-11-2

SMILES

OC(=O)C1=CC(OS(O)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C7H6O7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)

InChI Key

GSFKEOSQCKWCLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.71	ALOGPS
logP	1.2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.27 m³·mol⁻¹	ChemAxon
Polarizability	19.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	152.622	31661259
DarkChem	[M-H]-	147.829	31661259
DeepCCS	[M+H]+	153.169	30932474
DeepCCS	[M-H]-	150.773	30932474
DeepCCS	[M-2H]-	184.191	30932474
DeepCCS	[M+Na]+	159.081	30932474
AllCCS	[M+H]+	149.0	32859911
AllCCS	[M+H-H2O]+	145.1	32859911
AllCCS	[M+NH4]+	152.6	32859911
AllCCS	[M+Na]+	153.6	32859911
AllCCS	[M-H]-	139.8	32859911
AllCCS	[M+Na-2H]-	140.2	32859911
AllCCS	[M+HCOO]-	140.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Protocatechuic acid 3-O-sulfate	OC(=O)C1=CC(OS(O)(=O)=O)=C(O)C=C1	3893.6	Standard polar	33892256
Protocatechuic acid 3-O-sulfate	OC(=O)C1=CC(OS(O)(=O)=O)=C(O)C=C1	1696.6	Standard non polar	33892256
Protocatechuic acid 3-O-sulfate	OC(=O)C1=CC(OS(O)(=O)=O)=C(O)C=C1	2020.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Protocatechuic acid 3-O-sulfate,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OS(=O)(=O)O)=C1	2095.6	Semi standard non polar	33892256
Protocatechuic acid 3-O-sulfate,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OS(=O)(=O)O	2129.8	Semi standard non polar	33892256
Protocatechuic acid 3-O-sulfate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC(C(=O)O)=CC=C1O	2173.3	Semi standard non polar	33892256
Protocatechuic acid 3-O-sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1	2103.9	Semi standard non polar	33892256
Protocatechuic acid 3-O-sulfate,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2112.8	Semi standard non polar	33892256
Protocatechuic acid 3-O-sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C	2146.9	Semi standard non polar	33892256
Protocatechuic acid 3-O-sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2159.1	Semi standard non polar	33892256
Protocatechuic acid 3-O-sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2323.7	Standard non polar	33892256
Protocatechuic acid 3-O-sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2667.2	Standard polar	33892256
Protocatechuic acid 3-O-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OS(=O)(=O)O)=C1	2385.3	Semi standard non polar	33892256
Protocatechuic acid 3-O-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OS(=O)(=O)O	2420.4	Semi standard non polar	33892256
Protocatechuic acid 3-O-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(C(=O)O)=CC=C1O	2440.0	Semi standard non polar	33892256
Protocatechuic acid 3-O-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1	2630.0	Semi standard non polar	33892256
Protocatechuic acid 3-O-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2632.8	Semi standard non polar	33892256
Protocatechuic acid 3-O-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2660.9	Semi standard non polar	33892256
Protocatechuic acid 3-O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2842.7	Semi standard non polar	33892256
Protocatechuic acid 3-O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3106.0	Standard non polar	33892256
Protocatechuic acid 3-O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2906.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Protocatechuic acid 3-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uyi-1930000000-dbe378b15d10b18bfc8d	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Protocatechuic acid 3-O-sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-059i-7094000000-250fc934a1cd3def170a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Protocatechuic acid 3-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Protocatechuic acid 3-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 3-O-sulfate 10V, Positive-QTOF	splash10-001i-0090000000-ce78d31adc86e11036a9	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 3-O-sulfate 20V, Positive-QTOF	splash10-05o0-1980000000-65650bc6469bbeb3ff82	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 3-O-sulfate 40V, Positive-QTOF	splash10-0udi-9410000000-f022bd1eab2dd5568136	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 3-O-sulfate 10V, Negative-QTOF	splash10-001i-0490000000-a6fe4c80266f8e0d5790	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 3-O-sulfate 20V, Negative-QTOF	splash10-0pbi-0910000000-95dfcda1a97998c39e92	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 3-O-sulfate 40V, Negative-QTOF	splash10-0a4i-2900000000-d2e3d6937cfcba24199a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 3-O-sulfate 10V, Negative-QTOF	splash10-001i-0090000000-87648273c9aefe644cb1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 3-O-sulfate 20V, Negative-QTOF	splash10-0019-0960000000-40ee51c333f6079d686d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 3-O-sulfate 40V, Negative-QTOF	splash10-014j-9100000000-88a140d83590944a8582	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 3-O-sulfate 10V, Positive-QTOF	splash10-015i-0490000000-bed33871b3ace11b6bc4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 3-O-sulfate 20V, Positive-QTOF	splash10-05nr-0930000000-348a1c3eb47e39ef970e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 3-O-sulfate 40V, Positive-QTOF	splash10-0zg0-9600000000-33101aed9a8c8c7be6e3	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031322

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71316222

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform. 2019 Jan 5;11(1):2. doi: 10.1186/s13321-018-0324-5. [PubMed:30612223 ]
Pekkinen J, Rosa-Sibakov N, Micard V, Keski-Rahkonen P, Lehtonen M, Poutanen K, Mykkanen H, Hanhineva K: Amino acid-derived betaines dominate as urinary markers for rye bran intake in mice fed high-fat diet--A nontargeted metabolomics study. Mol Nutr Food Res. 2015 Aug;59(8):1550-62. doi: 10.1002/mnfr.201500066. Epub 2015 May 28. [PubMed:25944556 ]
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 ]

Showing metabocard for Protocatechuic acid 3-O-sulfate (HMDB0124993)

MOL for HMDB0124993 (Protocatechuic acid 3-O-sulfate)

3D MOL for HMDB0124993 (Protocatechuic acid 3-O-sulfate)

3D SDF for HMDB0124993 (Protocatechuic acid 3-O-sulfate)

3D-SDF for HMDB0124993 (Protocatechuic acid 3-O-sulfate)

PDB for HMDB0124993 (Protocatechuic acid 3-O-sulfate)

3D PDB for HMDB0124993 (Protocatechuic acid 3-O-sulfate)

SMILES for HMDB0124993 (Protocatechuic acid 3-O-sulfate)

INCHI for HMDB0124993 (Protocatechuic acid 3-O-sulfate)

Structure for HMDB0124993 (Protocatechuic acid 3-O-sulfate)

3D Structure for HMDB0124993 (Protocatechuic acid 3-O-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra