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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-13 08:54:29 UTC

Update Date

2020-11-09 23:30:23 UTC

HMDB ID

HMDB0126639

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,5-dihydroxy-4-(sulfooxy)benzoic acid

Description

3,5-dihydroxy-4-(sulfooxy)benzoic acid belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. 3,5-dihydroxy-4-(sulfooxy)benzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4,5-trihydroxybenzoic acid. 3,5-dihydroxy-4-(sulfooxy)benzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This -4-O-sulfation-of-phenolic-compound occurs in humans. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction.

Structure

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


  Mrv1652308201908182D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    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    1.2375    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
    0.0000    0.0000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    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
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0126639

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O8S/c8-4-1-3(7(10)11)2-5(9)6(4)15-16(12,13)14/h1-2,8-9H,(H,10,11)(H,12,13,14)

> <INCHI_KEY>
DMNOQQUULVKPTE-UHFFFAOYSA-N

> <FORMULA>
C7H6O8S

> <MOLECULAR_WEIGHT>
250.18

> <EXACT_MASS>
249.978338327

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.86301031614142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-4-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
1.5448194126666668

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.797308598677835

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.797354317198252

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1674654115083145

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
49.24870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-4-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-AUG-19         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2    7                                                  
CONECT    4    1    6    8                                                  
CONECT    5    2    6    9                                                  
CONECT    6    4    5   15                                                  
CONECT    7    3   10   11                                                  
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15    6   16                                                       
CONECT   16   12   13   14   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,5-Dihydroxy-4-(sulfooxy)benzoate	Generator
3,5-Dihydroxy-4-(sulphooxy)benzoate	Generator
3,5-Dihydroxy-4-(sulphooxy)benzoic acid	Generator

Chemical Formula

C₇H₆O₈S

Average Molecular Weight

250.18

Monoisotopic Molecular Weight

249.978338327

IUPAC Name

3,5-dihydroxy-4-(sulfooxy)benzoic acid

Traditional Name

3,5-dihydroxy-4-(sulfooxy)benzoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H6O8S/c8-4-1-3(7(10)11)2-5(9)6(4)15-16(12,13)14/h1-2,8-9H,(H,10,11)(H,12,13,14)

InChI Key

DMNOQQUULVKPTE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
Phenylsulfate
Arylsulfate
Benzoic acid
Benzoyl
Phenoxy compound
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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)

Source

Endogenous

Endogenous (HMDB: HMDB0126639)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0126639)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0126639)

Tea

Tea products (HMDB: HMDB0126639)

Fat and oil

Olive oil (HMDB: HMDB0126639)

Fruit

Fruits (HMDB: HMDB0126639)

Vegetable

Vegetables (HMDB: HMDB0126639)

Legumes (HMDB: HMDB0126639)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0126639)

Nut

Nuts (HMDB: HMDB0126639)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0126639)

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	-0.5	ALOGPS
logP	1.54	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.25 m³·mol⁻¹	ChemAxon
Polarizability	19.86 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]+	154.875	31661259
DarkChem	[M-H]-	151.991	31661259
DeepCCS	[M+H]+	156.597	30932474
DeepCCS	[M-H]-	154.213	30932474
DeepCCS	[M-2H]-	187.371	30932474
DeepCCS	[M+Na]+	162.664	30932474
AllCCS	[M+H]+	152.1	32859911
AllCCS	[M+H-H2O]+	148.4	32859911
AllCCS	[M+NH4]+	155.6	32859911
AllCCS	[M+Na]+	156.6	32859911
AllCCS	[M-H]-	143.2	32859911
AllCCS	[M+Na-2H]-	143.5	32859911
AllCCS	[M+HCOO]-	143.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5-dihydroxy-4-(sulfooxy)benzoic acid	OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1	4229.9	Standard polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid	OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1	1828.2	Standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid	OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1	2089.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5-dihydroxy-4-(sulfooxy)benzoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O)C(O)=C1	2241.1	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OS(=O)(=O)O	2244.9	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=C(O)C=C(C(=O)O)C=C1O	2324.3	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1	2229.4	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	2273.7	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O	2252.6	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C	2275.0	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1	2254.4	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2275.6	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C	2292.9	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2334.6	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2627.7	Standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2725.0	Standard polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O)C(O)=C1	2545.4	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OS(=O)(=O)O	2538.0	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=C(O)C=C(C(=O)O)C=C1O	2577.6	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	2762.6	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1	2798.3	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O	2752.9	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2782.1	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	3001.5	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2981.7	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3004.7	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3201.2	Semi standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3691.3	Standard non polar	33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3044.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00fr-5009200000-41ca014a48e5c78857b8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fza-2690000000-4f2e126f03831e942444	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 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 - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 10V, Positive-QTOF	splash10-0ue9-0090000000-396db000764087cdb06c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 20V, Positive-QTOF	splash10-0ue9-0790000000-a194f8254fd126cee7ff	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 40V, Positive-QTOF	splash10-00kb-9410000000-7333199fd1ebbd40b1a8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 10V, Negative-QTOF	splash10-0002-0090000000-d28744219b1ef1803f06	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 20V, Negative-QTOF	splash10-0v6s-0950000000-b2c17741300ae884874b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 40V, Negative-QTOF	splash10-00c0-2900000000-08c9e3f8d9f8d39a5395	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 10V, Positive-QTOF	splash10-0udi-0190000000-cdada870e9fc59904acc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 20V, Positive-QTOF	splash10-0gb9-0900000000-66068afc8aa22b49b986	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 40V, Positive-QTOF	splash10-0fb9-1900000000-ccfcb239f74c687edaf8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 10V, Negative-QTOF	splash10-0002-0090000000-f302efb15f2254b28949	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 20V, Negative-QTOF	splash10-0002-0290000000-dff4f3382b96ced26bf4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 40V, Negative-QTOF	splash10-0uyr-9400000000-bfc233e802e563457d26	2021-09-24	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

Not Available

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

69378631

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, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Showing metabocard for 3,5-dihydroxy-4-(sulfooxy)benzoic acid (HMDB0126639)

MOL for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

3D MOL for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

3D SDF for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

3D-SDF for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

PDB for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

3D PDB for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

SMILES for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

INCHI for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

Structure for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

3D Structure for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra