Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:17:39 UTC

Update Date

2020-11-09 23:21:31 UTC

HMDB ID

HMDB0059982

Secondary Accession Numbers

HMDB59982

Metabolite Identification

Common Name

4-hydroxybenzoic acid-4-O-sulphate

Description

4-hydroxybenzoic acid-4-O-sulphate is a conjugate of 4-hydroxybenzoic acid and sulphate. 4-phenylbutyric acid is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the γ-globin gene and affects hPPARγ activation. (CHEBI:41500)

Structure

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


  Mrv1652303102016572D          

 14 14  0  0  0  0            999 V2000
    0.2551   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -1.6794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -0.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -2.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841   -2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059982

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

> <INCHI_KEY>
RJTYSXVYCZAUHE-UHFFFAOYSA-N

> <FORMULA>
C7H6O6S

> <MOLECULAR_WEIGHT>
218.184

> <EXACT_MASS>
217.988508614

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.274947234483605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
0.851950056

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.224170856366528

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5663350291443185

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
45.28690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(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  C   UNK     0       0.476  -0.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.810  -0.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.857  -0.055   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.810   1.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.857   1.485   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.476   2.255   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.476   3.795   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.857   4.565   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.810   4.565   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.476  -2.365   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       1.810  -3.135   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       2.580  -1.801   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.040  -4.469   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.144  -3.905   0.000  0.00  0.00           O+0
CONECT    1    2    3   10                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11                                                       
CONECT   11   10   13   12   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxybenzoate-4-O-sulfate	Generator
4-Hydroxybenzoate-4-O-sulphate	Generator
4-Hydroxybenzoic acid-4-O-sulfuric acid	Generator
4-Hydroxybenzoic acid-4-O-sulphuric acid	Generator
4-(Sulfooxy)benzoate	Generator
4-(Sulphooxy)benzoate	Generator
4-(Sulphooxy)benzoic acid	Generator
4-Hydroxybenzoate 4-O-sulfate	Generator
4-Hydroxybenzoate 4-O-sulphate	Generator
4-Hydroxybenzoic acid 4-O-sulfuric acid	Generator
4-Hydroxybenzoic acid 4-O-sulphuric acid	Generator

Chemical Formula

C₇H₆O₆S

Average Molecular Weight

218.184

Monoisotopic Molecular Weight

217.988508614

IUPAC Name

4-(sulfooxy)benzoic acid

Traditional Name

4-(sulfooxy)benzoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

InChI Key

RJTYSXVYCZAUHE-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
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Benzenoid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059982)

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
Water Solubility	2.78 g/L	ALOGPS
logP	-0.91	ALOGPS
logP	0.85	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.29 m³·mol⁻¹	ChemAxon
Polarizability	18.27 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]+	148.477	31661259
DarkChem	[M-H]-	142.95	31661259
DeepCCS	[M+H]+	145.865	30932474
DeepCCS	[M-H]-	143.469	30932474
DeepCCS	[M-2H]-	176.759	30932474
DeepCCS	[M+Na]+	151.791	30932474
AllCCS	[M+H]+	145.7	32859911
AllCCS	[M+H-H2O]+	141.7	32859911
AllCCS	[M+NH4]+	149.4	32859911
AllCCS	[M+Na]+	150.5	32859911
AllCCS	[M-H]-	138.7	32859911
AllCCS	[M+Na-2H]-	139.2	32859911
AllCCS	[M+HCOO]-	139.9	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.	4.29 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5217 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1111.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	329.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	92.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	200.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	310.2 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	381.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	199.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	753.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	291.8 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	1091.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	222.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	550.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	212.8 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	251.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-hydroxybenzoic acid-4-O-sulphate	OC(=O)C1=CC=C(OS(O)(=O)=O)C=C1	3580.3	Standard polar	33892256
4-hydroxybenzoic acid-4-O-sulphate	OC(=O)C1=CC=C(OS(O)(=O)=O)C=C1	1651.1	Standard non polar	33892256
4-hydroxybenzoic acid-4-O-sulphate	OC(=O)C1=CC=C(OS(O)(=O)=O)C=C1	1958.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-hydroxybenzoic acid-4-O-sulphate,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O)C=C1	1946.6	Semi standard non polar	33892256
4-hydroxybenzoic acid-4-O-sulphate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(=O)O)C=C1	2064.1	Semi standard non polar	33892256
4-hydroxybenzoic acid-4-O-sulphate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	1971.3	Semi standard non polar	33892256
4-hydroxybenzoic acid-4-O-sulphate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2070.6	Standard non polar	33892256
4-hydroxybenzoic acid-4-O-sulphate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2651.1	Standard polar	33892256
4-hydroxybenzoic acid-4-O-sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OS(=O)(=O)O)C=C1	2242.9	Semi standard non polar	33892256
4-hydroxybenzoic acid-4-O-sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(=O)O)C=C1	2332.2	Semi standard non polar	33892256
4-hydroxybenzoic acid-4-O-sulphate,2TBDMS,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=C1	2509.4	Semi standard non polar	33892256
4-hydroxybenzoic acid-4-O-sulphate,2TBDMS,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=C1	2563.5	Standard non polar	33892256
4-hydroxybenzoic acid-4-O-sulphate,2TBDMS,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=C1	2780.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00y0-3930000000-4cafa70d8f92aa8d2e7b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate GC-MS (1 TMS) - 70eV, Positive	splash10-0fk9-8490000000-00dca0f4a33122436c6d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 10V, Negative-QTOF	splash10-014r-1890000000-21971529a937750ab646	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 30V, Negative-QTOF	splash10-0006-9200000000-4c031637db4f8f5af9d9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 10V, Positive-QTOF	splash10-0uxr-0290000000-22f965679e6ee4eec6fc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 20V, Positive-QTOF	splash10-0fk9-0960000000-ba412848c4ed4bb4f103	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 40V, Positive-QTOF	splash10-03di-9100000000-90b89c265513a3aba1fd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 10V, Negative-QTOF	splash10-014i-0490000000-72571253054ef2548070	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 20V, Negative-QTOF	splash10-00rl-3920000000-6fd9b49382c4a983a7f2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 40V, Negative-QTOF	splash10-0006-9600000000-4d293a0ed6674e1822d9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 10V, Positive-QTOF	splash10-014i-0090000000-425b35e8af5f26b0cda9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 20V, Positive-QTOF	splash10-0uxr-0390000000-a7c5464a902a4f729940	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 40V, Positive-QTOF	splash10-0a4i-7900000000-acb31aa2cbcfb141cf2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 10V, Negative-QTOF	splash10-00di-0900000000-ff32c1b87d0a3d4d9ee2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 20V, Negative-QTOF	splash10-00di-0910000000-1005ff47ab97345013f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxybenzoic acid-4-O-sulphate 40V, Negative-QTOF	splash10-0fdn-9400000000-17bc7a2fad3ce3238d66	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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)	Male	Normal	22827565	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

FDB031313

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

18690341

PDB ID

Not Available

ChEBI ID

88700

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

van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]

Showing metabocard for 4-hydroxybenzoic acid-4-O-sulphate (HMDB0059982)

MOL for HMDB0059982 (4-hydroxybenzoic acid-4-O-sulphate)

3D MOL for HMDB0059982 (4-hydroxybenzoic acid-4-O-sulphate)

3D SDF for HMDB0059982 (4-hydroxybenzoic acid-4-O-sulphate)

3D-SDF for HMDB0059982 (4-hydroxybenzoic acid-4-O-sulphate)

PDB for HMDB0059982 (4-hydroxybenzoic acid-4-O-sulphate)

3D PDB for HMDB0059982 (4-hydroxybenzoic acid-4-O-sulphate)

SMILES for HMDB0059982 (4-hydroxybenzoic acid-4-O-sulphate)

INCHI for HMDB0059982 (4-hydroxybenzoic acid-4-O-sulphate)

Structure for HMDB0059982 (4-hydroxybenzoic acid-4-O-sulphate)

3D Structure for HMDB0059982 (4-hydroxybenzoic acid-4-O-sulphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra