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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:19:51 UTC

Update Date

2023-02-21 17:29:40 UTC

HMDB ID

HMDB0060016

Secondary Accession Numbers

HMDB60016

Metabolite Identification

Common Name

Pyrogallol-1-O-sulphate

Description

Pyrogallol-1-O-sulphate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Pyrogallol-1-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Pyrogallol-1-O-sulphate is a conjugate of Pyrogallol and sulphate. Pyrogallol sulfate in the urine is a biomarker for the consumption of legumes. Pyrogallol or benzene-1,2,3-triol is a benzenetriol. The aquatic plant Myriophyllum spicatum produces pyrogallic acid.

Structure

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


  Mrv1652303102016582D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   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  4  1  0  0  0  0
  8  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060016

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C(OS(O)(=O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)

> <INCHI_KEY>
NGVLEQPKHLWZLN-UHFFFAOYSA-N

> <FORMULA>
C6H6O6S

> <MOLECULAR_WEIGHT>
206.173

> <EXACT_MASS>
205.988508614

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.860043264000893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
1.2372365046666665

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.169991391954106

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5938631822315257

> <JCHEM_PKA_STRONGEST_BASIC>
-4.72986729172083

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
41.9925

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,3-dihydroxyphenyl)oxidanesulfonic 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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    6   12                                                  
CONECT    6    4    5    8                                                  
CONECT    7    4                                                            
CONECT    8    6                                                            
CONECT    9   13                                                            
CONECT   10   13                                                            
CONECT   11   13                                                            
CONECT   12    5   13                                                       
CONECT   13    9   10   11   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pyrogallol-1-O-sulfate	Generator
Pyrogallol-1-O-sulfuric acid	Generator
Pyrogallol-1-O-sulphuric acid	Generator
(2,3-Dihydroxyphenyl)oxidanesulfonate	Generator
(2,3-Dihydroxyphenyl)oxidanesulphonate	Generator
(2,3-Dihydroxyphenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₆H₆O₆S

Average Molecular Weight

206.173

Monoisotopic Molecular Weight

205.988508614

IUPAC Name

(2,3-dihydroxyphenyl)oxidanesulfonic acid

Traditional Name

(2,3-dihydroxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=C(O)C(OS(O)(=O)=O)=CC=C1

InChI Identifier

InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)

InChI Key

NGVLEQPKHLWZLN-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
Phenoxy compound
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0060016)

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	9.73 g/L	ALOGPS
logP	-0.69	ALOGPS
logP	1.24	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.99 m³·mol⁻¹	ChemAxon
Polarizability	16.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	143.706	31661259
DarkChem	[M-H]-	137.843	31661259
DeepCCS	[M+H]+	140.13	30932474
DeepCCS	[M-H]-	137.734	30932474
DeepCCS	[M-2H]-	172.212	30932474
DeepCCS	[M+Na]+	146.4	30932474
AllCCS	[M+H]+	143.8	32859911
AllCCS	[M+H-H2O]+	139.7	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.7	32859911
AllCCS	[M-H]-	133.6	32859911
AllCCS	[M+Na-2H]-	134.4	32859911
AllCCS	[M+HCOO]-	135.3	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.	3.44 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0809 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.06 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1015.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	349.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	89.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	212.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	429.4 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	505.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	168.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	813.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	289.3 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	1141.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	293.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	658.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	247.8 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	327.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyrogallol-1-O-sulphate	OC1=C(O)C(OS(O)(=O)=O)=CC=C1	3486.5	Standard polar	33892256
Pyrogallol-1-O-sulphate	OC1=C(O)C(OS(O)(=O)=O)=CC=C1	1625.7	Standard non polar	33892256
Pyrogallol-1-O-sulphate	OC1=C(O)C(OS(O)(=O)=O)=CC=C1	1740.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyrogallol-1-O-sulphate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C1O	1899.5	Semi standard non polar	33892256
Pyrogallol-1-O-sulphate,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=CC=C1OS(=O)(=O)O	1883.0	Semi standard non polar	33892256
Pyrogallol-1-O-sulphate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C1O	1899.1	Semi standard non polar	33892256
Pyrogallol-1-O-sulphate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C	1939.4	Semi standard non polar	33892256
Pyrogallol-1-O-sulphate,2TMS,isomer #2	C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O	1906.9	Semi standard non polar	33892256
Pyrogallol-1-O-sulphate,2TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=CC=C1OS(=O)(=O)O[Si](C)(C)C	1863.3	Semi standard non polar	33892256
Pyrogallol-1-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	1952.2	Semi standard non polar	33892256
Pyrogallol-1-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	2069.5	Standard non polar	33892256
Pyrogallol-1-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	2362.0	Standard polar	33892256
Pyrogallol-1-O-sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C1O	2167.5	Semi standard non polar	33892256
Pyrogallol-1-O-sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1OS(=O)(=O)O	2154.2	Semi standard non polar	33892256
Pyrogallol-1-O-sulphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C1O	2161.3	Semi standard non polar	33892256
Pyrogallol-1-O-sulphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C	2434.0	Semi standard non polar	33892256
Pyrogallol-1-O-sulphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O	2397.7	Semi standard non polar	33892256
Pyrogallol-1-O-sulphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2384.6	Semi standard non polar	33892256
Pyrogallol-1-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2629.5	Semi standard non polar	33892256
Pyrogallol-1-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2841.5	Standard non polar	33892256
Pyrogallol-1-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2633.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrogallol-1-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0570-7920000000-a7ccc06d113eb4fd3337	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrogallol-1-O-sulphate GC-MS (2 TMS) - 70eV, Positive	splash10-00g1-6392000000-d6be44d97643a59189d2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrogallol-1-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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 10V, Positive-QTOF	splash10-0a4i-0390000000-af17223abf956fbc0381	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 20V, Positive-QTOF	splash10-0570-1910000000-0c71c445bdda888892f7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 40V, Positive-QTOF	splash10-0gbj-9100000000-40a7eee22fd280644da1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 10V, Negative-QTOF	splash10-0udi-0090000000-d046451f755082a02052	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 20V, Negative-QTOF	splash10-004i-2930000000-9e40b0c6715f7610c831	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 40V, Negative-QTOF	splash10-0059-9700000000-79ddb37c1a0c68d31b34	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 10V, Positive-QTOF	splash10-0a6r-0950000000-f757b8c726cbc827f28a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 20V, Positive-QTOF	splash10-0a4i-1900000000-acfb7fb0823f45fad68d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 40V, Positive-QTOF	splash10-0zgi-9200000000-dc8378c3309434371465	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 10V, Negative-QTOF	splash10-0udi-0090000000-b346cb631d4a34e2848b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 20V, Negative-QTOF	splash10-0f7k-9040000000-b1e3325828761570b2bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrogallol-1-O-sulphate 40V, Negative-QTOF	splash10-0002-9100000000-89d6b04da68ddd41b8d4	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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	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	26269369	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

FDB093749

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

54110629

PDB ID

Not Available

ChEBI ID

89613

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 Pyrogallol-1-O-sulphate (HMDB0060016)

MOL for HMDB0060016 (Pyrogallol-1-O-sulphate)

3D MOL for HMDB0060016 (Pyrogallol-1-O-sulphate)

3D SDF for HMDB0060016 (Pyrogallol-1-O-sulphate)

3D-SDF for HMDB0060016 (Pyrogallol-1-O-sulphate)

PDB for HMDB0060016 (Pyrogallol-1-O-sulphate)

3D PDB for HMDB0060016 (Pyrogallol-1-O-sulphate)

SMILES for HMDB0060016 (Pyrogallol-1-O-sulphate)

INCHI for HMDB0060016 (Pyrogallol-1-O-sulphate)

Structure for HMDB0060016 (Pyrogallol-1-O-sulphate)

3D Structure for HMDB0060016 (Pyrogallol-1-O-sulphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra