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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 17:49:57 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240694

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methylpyrogallol sulfate 3

Description

Methylpyrogallol sulfate 3, also known as 2-methoxyresorcinol monosulfate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Methylpyrogallol sulfate 3 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Methylpyrogallol sulfate 3.

Structure

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


  Mrv1652309241920262D          

 14 14  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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   -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    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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240694

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O6S/c1-12-7-5(8)3-2-4-6(7)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)

> <INCHI_KEY>
ARLAWMCEVZUXEY-UHFFFAOYSA-N

> <FORMULA>
C7H8O6S

> <MOLECULAR_WEIGHT>
220.2

> <EXACT_MASS>
220.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.656952196570657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-hydroxy-2-methoxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
0.7331305606666665

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.531632886894174

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.445482541671427

> <JCHEM_PKA_STRONGEST_BASIC>
-4.983254466667848

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
46.4748

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-hydroxy-2-methoxyphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-SEP-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-19         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   3.850   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   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1   12                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7    8                                                  
CONECT    6    4    7   13                                                  
CONECT    7    5    6   12                                                  
CONECT    8    5                                                            
CONECT    9   14                                                            
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12    1    7                                                       
CONECT   13    6   14                                                       
CONECT   14    9   10   11   13                                             
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
2-Methoxyresorcinol monosulfate	ChEBI
2-Methylpyrogallol 1-O-sulfate	ChEBI
2-Methylpyrogallol 1-sulfate	ChEBI
2-Methylpyrogallol monosulfate	ChEBI
2-Methylpyrogallol sulfate	ChEBI
2-Methoxyresorcinol monosulfuric acid	Generator
2-Methoxyresorcinol monosulphate	Generator
2-Methoxyresorcinol monosulphuric acid	Generator
2-Methylpyrogallol 1-O-sulfuric acid	Generator
2-Methylpyrogallol 1-O-sulphate	Generator
2-Methylpyrogallol 1-O-sulphuric acid	Generator
2-Methylpyrogallol 1-sulfuric acid	Generator
2-Methylpyrogallol 1-sulphate	Generator
2-Methylpyrogallol 1-sulphuric acid	Generator
2-Methylpyrogallol monosulfuric acid	Generator
2-Methylpyrogallol monosulphate	Generator
2-Methylpyrogallol monosulphuric acid	Generator
2-Methylpyrogallol sulfuric acid	Generator
2-Methylpyrogallol sulphate	Generator
2-Methylpyrogallol sulphuric acid	Generator
Methylpyrogallol sulfuric acid 3	Generator
Methylpyrogallol sulphate 3	Generator
Methylpyrogallol sulphuric acid 3	Generator
2-Methyl-pyrogallol-1-O-sulfate	HMDB
2-Methyl-pyrogallol-1-O-sulfuric acid	HMDB
2-Methyl-pyrogallol-1-O-sulphuric acid	HMDB

Chemical Formula

C₇H₈O₆S

Average Molecular Weight

220.2

Monoisotopic Molecular Weight

220.004159152

IUPAC Name

(3-hydroxy-2-methoxyphenyl)oxidanesulfonic acid

Traditional Name

(3-hydroxy-2-methoxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC=C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C7H8O6S/c1-12-7-5(8)3-2-4-6(7)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)

InChI Key

ARLAWMCEVZUXEY-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
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
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: HMDB0240694)

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	-0.67	ALOGPS
logP	0.73	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.47 m³·mol⁻¹	ChemAxon
Polarizability	18.66 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]+	143.101	30932474
DeepCCS	[M-H]-	139.274	30932474
DeepCCS	[M-2H]-	176.461	30932474
DeepCCS	[M+Na]+	152.0	30932474

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.	4.11 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9178 minutes	33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1202.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	326.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	108.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	191.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	80.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	401.3 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	454.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	130.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	843.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	309.7 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	1122.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	228.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	302.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	520.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	273.9 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	186.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methylpyrogallol sulfate 3	COC1=C(O)C=CC=C1OS(O)(=O)=O	3424.8	Standard polar	33892256
Methylpyrogallol sulfate 3	COC1=C(O)C=CC=C1OS(O)(=O)=O	1647.6	Standard non polar	33892256
Methylpyrogallol sulfate 3	COC1=C(O)C=CC=C1OS(O)(=O)=O	1734.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methylpyrogallol sulfate 3,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC=C1OS(=O)(=O)O	1890.5	Semi standard non polar	33892256
Methylpyrogallol sulfate 3,1TMS,isomer #2	COC1=C(O)C=CC=C1OS(=O)(=O)O[Si](C)(C)C	1797.9	Semi standard non polar	33892256
Methylpyrogallol sulfate 3,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC=C1OS(=O)(=O)O[Si](C)(C)C	1851.0	Semi standard non polar	33892256
Methylpyrogallol sulfate 3,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC=C1OS(=O)(=O)O[Si](C)(C)C	1978.3	Standard non polar	33892256
Methylpyrogallol sulfate 3,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC=C1OS(=O)(=O)O[Si](C)(C)C	2533.6	Standard polar	33892256
Methylpyrogallol sulfate 3,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1OS(=O)(=O)O	2137.0	Semi standard non polar	33892256
Methylpyrogallol sulfate 3,1TBDMS,isomer #2	COC1=C(O)C=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2079.4	Semi standard non polar	33892256
Methylpyrogallol sulfate 3,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2331.3	Semi standard non polar	33892256
Methylpyrogallol sulfate 3,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2504.7	Standard non polar	33892256
Methylpyrogallol sulfate 3,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2661.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-methylpyrogallol 1-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 - Methylpyrogallol sulfate 3 10V, Positive-QTOF	splash10-00di-0090000000-6376cab9627754003c6e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 20V, Positive-QTOF	splash10-0fkc-2970000000-382b2059116434d92336	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 40V, Positive-QTOF	splash10-00nu-9100000000-7473b2e637c8df14fdaf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 10V, Negative-QTOF	splash10-014i-0090000000-adcee8e5ec28a1215fd4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 20V, Negative-QTOF	splash10-00ri-2940000000-2b3895cfceba5e8d0a84	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 40V, Negative-QTOF	splash10-00di-7900000000-7639424d4332ca359e06	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 10V, Negative-QTOF	splash10-014i-0090000000-1f461dd14050b497de35	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 20V, Negative-QTOF	splash10-0002-9010000000-85e4b513f99add6bf6eb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 40V, Negative-QTOF	splash10-0002-9200000000-923f67d013a0548e3d36	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 10V, Positive-QTOF	splash10-00di-0390000000-d910cc1c5e8c0bc680d4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 20V, Positive-QTOF	splash10-002o-0900000000-070ac6a25fbd55ee05b4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 40V, Positive-QTOF	splash10-000l-9500000000-731826d6ac54d5ebadd9	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

FDB031319

KNApSAcK ID

Not Available

Chemspider ID

58170417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122164840

PDB ID

Not Available

ChEBI ID

133548

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

Not Available

Showing metabocard for Methylpyrogallol sulfate 3 (HMDB0240694)

MOL for HMDB0240694 (Methylpyrogallol sulfate 3)

3D MOL for HMDB0240694 (Methylpyrogallol sulfate 3)

3D SDF for HMDB0240694 (Methylpyrogallol sulfate 3)

3D-SDF for HMDB0240694 (Methylpyrogallol sulfate 3)

PDB for HMDB0240694 (Methylpyrogallol sulfate 3)

3D PDB for HMDB0240694 (Methylpyrogallol sulfate 3)

SMILES for HMDB0240694 (Methylpyrogallol sulfate 3)

INCHI for HMDB0240694 (Methylpyrogallol sulfate 3)

Structure for HMDB0240694 (Methylpyrogallol sulfate 3)

3D Structure for HMDB0240694 (Methylpyrogallol sulfate 3)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra