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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-07-16 18:00:13 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240382

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Protocatechuic acid 4-O-sulfate

Description

Protocatechuic acid 4-O-sulfate, also known as protocatechuate 4-O-sulphate or 3-hydroxy-sulfonyloxybenzoic acid, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on Protocatechuic acid 4-O-sulfate.

Structure

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


  Mrv1652307161920002D          

 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    1.0313    0.0000 O   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
   -1.7879   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -0.2058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    0.5109    0.0000 O   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  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  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 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
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240382

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
NGQYUDIZIPNWJV-UHFFFAOYSA-N

> <FORMULA>
C7H6O7S

> <MOLECULAR_WEIGHT>
234.18

> <EXACT_MASS>
233.983423707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.099005961385547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
1.1983847343333331

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.011374229951698

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6927450756577658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.463335649553195

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
47.2678

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JUL-19         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  O   UNK     0      -0.667   1.925   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.337  -1.155   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      -2.004  -0.384   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0      -1.233   0.954   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.775   0.954   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.667  -1.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11   12                                                            
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12    8                                                       
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
Protocatechuate 4-O-sulfate	Generator
Protocatechuate 4-O-sulphate	Generator
Protocatechuic acid 4-O-sulfuric acid	Generator
Protocatechuic acid 4-O-sulphuric acid	Generator
3-Hydroxy-sulfonyloxybenzoic acid	HMDB
3-HSOB	HMDB
3-Hydroxy-4-(sulfooxy)benzoic acid	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

3-hydroxy-4-(sulfooxy)benzoic acid

Traditional Name

3-hydroxy-4-(sulfooxy)benzoic acid

CAS Registry Number

76496-12-3

SMILES

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

InChI Identifier

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

InChI Key

NGQYUDIZIPNWJV-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-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240382)

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	-0.74	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	19.1 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
DeepCCS	[M+H]+	150.19	30932474
DeepCCS	[M-H]-	147.794	30932474
DeepCCS	[M-2H]-	180.966	30932474
DeepCCS	[M+Na]+	156.21	30932474
AllCCS	[M+H]+	150.3	32859911
AllCCS	[M+H-H2O]+	146.7	32859911
AllCCS	[M+NH4]+	153.7	32859911
AllCCS	[M+Na]+	154.6	32859911
AllCCS	[M-H]-	141.6	32859911
AllCCS	[M+Na-2H]-	142.1	32859911
AllCCS	[M+HCOO]-	142.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.71 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7621 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.63 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1087.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	329.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	81.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	195.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	83.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	351.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	447.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	158.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	738.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	273.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1197.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	255.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	679.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	209.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	324.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Protocatechuic acid 4-O-sulfate	OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1	3902.0	Standard polar	33892256
Protocatechuic acid 4-O-sulfate	OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1	1710.5	Standard non polar	33892256
Protocatechuic acid 4-O-sulfate	OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1	2014.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Protocatechuic acid 4-O-sulfate,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2092.1	Semi standard non polar	33892256
Protocatechuic acid 4-O-sulfate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OS(=O)(=O)O	2120.8	Semi standard non polar	33892256
Protocatechuic acid 4-O-sulfate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(=O)O)C=C1O	2179.5	Semi standard non polar	33892256
Protocatechuic acid 4-O-sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1	2092.2	Semi standard non polar	33892256
Protocatechuic acid 4-O-sulfate,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	2088.2	Semi standard non polar	33892256
Protocatechuic acid 4-O-sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2138.6	Semi standard non polar	33892256
Protocatechuic acid 4-O-sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2154.4	Semi standard non polar	33892256
Protocatechuic acid 4-O-sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2321.2	Standard non polar	33892256
Protocatechuic acid 4-O-sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2667.9	Standard polar	33892256
Protocatechuic acid 4-O-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2388.5	Semi standard non polar	33892256
Protocatechuic acid 4-O-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OS(=O)(=O)O	2413.6	Semi standard non polar	33892256
Protocatechuic acid 4-O-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(=O)O)C=C1O	2444.9	Semi standard non polar	33892256
Protocatechuic acid 4-O-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	2610.6	Semi standard non polar	33892256
Protocatechuic acid 4-O-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1	2633.3	Semi standard non polar	33892256
Protocatechuic acid 4-O-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2645.0	Semi standard non polar	33892256
Protocatechuic acid 4-O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2830.1	Semi standard non polar	33892256
Protocatechuic acid 4-O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3100.6	Standard non polar	33892256
Protocatechuic acid 4-O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2908.6	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 4-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uyi-1930000000-deb2d79f265b4d78fef5	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Protocatechuic acid 4-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 4-O-sulfate 10V, Positive-QTOF	splash10-001i-0390000000-ccabed7b27f365f5acce	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 20V, Positive-QTOF	splash10-0a5i-0910000000-db7894fff6e16da697fc	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 40V, Positive-QTOF	splash10-0udi-9600000000-eca3a36d6ed818fe4678	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 10V, Negative-QTOF	splash10-001i-0490000000-d91ee7d59a18f565a1cc	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 20V, Negative-QTOF	splash10-0pc9-0910000000-52f458406ef93824b774	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 40V, Negative-QTOF	splash10-0a4i-2900000000-cd6ebf2a6acafa9bc032	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 10V, Positive-QTOF	splash10-0159-0090000000-70fd210f71ae39326901	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 20V, Positive-QTOF	splash10-0ap0-0930000000-21b7bd3deabbd872dc8d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 40V, Positive-QTOF	splash10-059j-8900000000-bfc1e338c96f342c2042	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 10V, Negative-QTOF	splash10-001i-0090000000-64544088b0077a7c18b9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 20V, Negative-QTOF	splash10-000i-0930000000-6970a84c2f09d44c272d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Protocatechuic acid 4-O-sulfate 40V, Negative-QTOF	splash10-000w-6900000000-bb35c50253bc33d60b5d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB031321

KNApSAcK ID

Not Available

Chemspider ID

169832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

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 4-O-sulfate (HMDB0240382)

MOL for HMDB0240382 (Protocatechuic acid 4-O-sulfate)

3D MOL for HMDB0240382 (Protocatechuic acid 4-O-sulfate)

3D SDF for HMDB0240382 (Protocatechuic acid 4-O-sulfate)

3D-SDF for HMDB0240382 (Protocatechuic acid 4-O-sulfate)

PDB for HMDB0240382 (Protocatechuic acid 4-O-sulfate)

3D PDB for HMDB0240382 (Protocatechuic acid 4-O-sulfate)

SMILES for HMDB0240382 (Protocatechuic acid 4-O-sulfate)

INCHI for HMDB0240382 (Protocatechuic acid 4-O-sulfate)

Structure for HMDB0240382 (Protocatechuic acid 4-O-sulfate)

3D Structure for HMDB0240382 (Protocatechuic acid 4-O-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra