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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-13 00:12:53 UTC

Update Date

2020-11-09 23:30:17 UTC

HMDB ID

HMDB0125151

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid

Description

2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3,4-dihydroxyphenyl)acetic acid. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.

Structure

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

  Mrv1652308171916332D          

 16 16  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
    0.0000    0.0000    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
    0.7145   -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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    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    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 15  7  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>
HMDB0125151

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O7S/c9-6-2-1-5(4-8(10)11)3-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14)

> <INCHI_KEY>
KAIXMDKRVHGWDK-UHFFFAOYSA-N

> <FORMULA>
C8H8O7S

> <MOLECULAR_WEIGHT>
248.21

> <EXACT_MASS>
247.999073772

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.77537702613654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
1.1785501156666665

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.0646309855417595

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.357479044305295

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4137276871040685

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
51.3192

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-hydroxy-3-(sulfooxy)phenyl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-AUG-19         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       0.000   0.000   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   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  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.437   2.874   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.897   0.206   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   1.540   0.000  0.00  0.00           S+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    5    7                                                       
CONECT    4    5    8                                                       
CONECT    5    1    3    4                                                  
CONECT    6    2    7    9                                                  
CONECT    7    3    6   15                                                  
CONECT    8    4   10   11                                                  
CONECT    9    6                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15    7   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
2-[4-Hydroxy-3-(sulfooxy)phenyl]acetate	Generator
2-[4-Hydroxy-3-(sulphooxy)phenyl]acetate	Generator
2-[4-Hydroxy-3-(sulphooxy)phenyl]acetic acid	Generator

Chemical Formula

C₈H₈O₇S

Average Molecular Weight

248.21

Monoisotopic Molecular Weight

247.999073772

IUPAC Name

2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid

Traditional Name

[4-hydroxy-3-(sulfooxy)phenyl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C8H8O7S/c9-6-2-1-5(4-8(10)11)3-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14)

InChI Key

KAIXMDKRVHGWDK-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
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
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
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: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0125151)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0125151)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0125151)

Tea

Tea products (HMDB: HMDB0125151)

Fat and oil

Olive oil (HMDB: HMDB0125151)

Fruit

Fruits (HMDB: HMDB0125151)

Vegetable

Vegetables (HMDB: HMDB0125151)

Legumes (HMDB: HMDB0125151)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0125151)

Nut

Nuts (HMDB: HMDB0125151)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0125151)

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	-0.78	ALOGPS
logP	1.18	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-4.4	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	4	ChemAxon
Refractivity	51.32 m³·mol⁻¹	ChemAxon
Polarizability	20.78 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]+	155.074	31661259
DarkChem	[M-H]-	150.633	31661259
DeepCCS	[M+H]+	157.152	30932474
DeepCCS	[M-H]-	154.756	30932474
DeepCCS	[M-2H]-	188.003	30932474
DeepCCS	[M+Na]+	163.151	30932474
AllCCS	[M+H]+	152.2	32859911
AllCCS	[M+H-H2O]+	148.4	32859911
AllCCS	[M+NH4]+	155.6	32859911
AllCCS	[M+Na]+	156.6	32859911
AllCCS	[M-H]-	145.1	32859911
AllCCS	[M+Na-2H]-	145.4	32859911
AllCCS	[M+HCOO]-	145.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid	OC(=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1	3977.2	Standard polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid	OC(=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1	1759.9	Standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid	OC(=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1	2183.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=C(O)C(OS(=O)(=O)O)=C1	2165.6	Semi standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(=O)O)C=C1OS(=O)(=O)O	2196.4	Semi standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC(CC(=O)O)=CC=C1O	2226.1	Semi standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1	2192.3	Semi standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2145.1	Semi standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C	2218.1	Semi standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2205.5	Semi standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2374.7	Standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2773.3	Standard polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(O)C(OS(=O)(=O)O)=C1	2445.7	Semi standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)O)C=C1OS(=O)(=O)O	2486.4	Semi standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(CC(=O)O)=CC=C1O	2458.6	Semi standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1	2712.9	Semi standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2656.8	Semi standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2706.2	Semi standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2895.8	Semi standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3162.9	Standard non polar	33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2973.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid GC-MS (2 TMS) - 70eV, Positive	splash10-004i-5093000000-5acfcf4e38f43f0cfbc1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0590000000-79822d816ba59ba9967b	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic 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 - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 10V, Positive-QTOF	splash10-001i-0090000000-536cbb378f29cb8fa8ab	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 20V, Positive-QTOF	splash10-0ue9-0970000000-3eeb83302550824c04d4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 40V, Positive-QTOF	splash10-0pxu-9710000000-77a0a8f53c2e54894c34	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 10V, Negative-QTOF	splash10-0f6t-0090000000-ddcf76e8e28561c0e304	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 20V, Negative-QTOF	splash10-00r2-1950000000-40ae2e13572db9733cdc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 40V, Negative-QTOF	splash10-059t-5900000000-064a502a6a59acc05e94	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 10V, Negative-QTOF	splash10-0002-0190000000-d6bca3ece4e91993ae38	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 20V, Negative-QTOF	splash10-0f92-1090000000-d3f580adbe7d8191cfed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 40V, Negative-QTOF	splash10-0002-9600000000-d6dcc8e604fab1d5acd8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 10V, Positive-QTOF	splash10-000t-0290000000-9d92cd8cc79cf9b4cdd6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 20V, Positive-QTOF	splash10-0uk9-0900000000-7076f5e66042eeb7e182	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 40V, Positive-QTOF	splash10-0avi-6900000000-6f30740adf058374c376	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

FDB084065

KNApSAcK ID

Not Available

Chemspider ID

74851658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131831685

PDB ID

Not Available

ChEBI ID

176477

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 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid (HMDB0125151)

MOL for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

3D MOL for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

3D SDF for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

3D-SDF for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

PDB for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

3D PDB for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

SMILES for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

INCHI for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

Structure for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

3D Structure for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra