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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-17 16:26:01 UTC

Update Date

2020-11-09 23:30:34 UTC

HMDB ID

HMDB0132500

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

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

Structure

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


  Mrv1652308221904152D          

 15 15  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
    0.0000    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    0.8250    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
    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   -1.6500    0.0000 C   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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0132500

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O6S/c9-8(10)5-6-1-3-7(4-2-6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
IIODELUADFSHIZ-UHFFFAOYSA-N

> <FORMULA>
C8H8O6S

> <MOLECULAR_WEIGHT>
232.21

> <EXACT_MASS>
232.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.004492770797174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
0.8321154373333334

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.266413791879132

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.20249925048582

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
49.338300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-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       0.000   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       0.000   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4   14                                                  
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   15                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14    7   15                                                       
CONECT   15   11   12   13   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[4-(Sulfooxy)phenyl]acetate	Generator
2-[4-(Sulphooxy)phenyl]acetate	Generator
2-[4-(Sulphooxy)phenyl]acetic acid	Generator

Chemical Formula

C₈H₈O₆S

Average Molecular Weight

232.21

Monoisotopic Molecular Weight

232.004159152

IUPAC Name

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

Traditional Name

[4-(sulfooxy)phenyl]acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H8O6S/c9-8(10)5-6-1-3-7(4-2-6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)

InChI Key

IIODELUADFSHIZ-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
Monocyclic benzene moiety
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Sulfate-ester
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: HMDB0132500)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0132500)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0132500)

Tea

Tea products (HMDB: HMDB0132500)

Fat and oil

Olive oil (HMDB: HMDB0132500)

Fruit

Fruits (HMDB: HMDB0132500)

Vegetable

Vegetables (HMDB: HMDB0132500)

Legumes (HMDB: HMDB0132500)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0132500)

Nut

Nuts (HMDB: HMDB0132500)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0132500)

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	-0.87	ALOGPS
logP	0.83	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.2	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	4	ChemAxon
Refractivity	49.34 m³·mol⁻¹	ChemAxon
Polarizability	20 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]+	152.963	31661259
DarkChem	[M-H]-	148.402	31661259
DeepCCS	[M+H]+	148.73	30932474
DeepCCS	[M-H]-	146.353	30932474
DeepCCS	[M-2H]-	179.52	30932474
DeepCCS	[M+Na]+	154.805	30932474
AllCCS	[M+H]+	148.8	32859911
AllCCS	[M+H-H2O]+	145.0	32859911
AllCCS	[M+NH4]+	152.4	32859911
AllCCS	[M+Na]+	153.4	32859911
AllCCS	[M-H]-	143.8	32859911
AllCCS	[M+Na-2H]-	144.2	32859911
AllCCS	[M+HCOO]-	144.8	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.	4.34 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6977 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.55 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1190.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	317.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	101.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	85.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	333.5 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	374.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	179.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	797.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	329.8 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	1133.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	255.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	492.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	221.9 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	267.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[4-(sulfooxy)phenyl]acetic acid	OC(=O)CC1=CC=C(OS(O)(=O)=O)C=C1	3598.0	Standard polar	33892256
2-[4-(sulfooxy)phenyl]acetic acid	OC(=O)CC1=CC=C(OS(O)(=O)=O)C=C1	1731.9	Standard non polar	33892256
2-[4-(sulfooxy)phenyl]acetic acid	OC(=O)CC1=CC=C(OS(O)(=O)=O)C=C1	2093.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[4-(sulfooxy)phenyl]acetic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=C(OS(=O)(=O)O)C=C1	2000.7	Semi standard non polar	33892256
2-[4-(sulfooxy)phenyl]acetic acid,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(=O)O)C=C1	2083.3	Semi standard non polar	33892256
2-[4-(sulfooxy)phenyl]acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2040.2	Semi standard non polar	33892256
2-[4-(sulfooxy)phenyl]acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2092.7	Standard non polar	33892256
2-[4-(sulfooxy)phenyl]acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2775.0	Standard polar	33892256
2-[4-(sulfooxy)phenyl]acetic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OS(=O)(=O)O)C=C1	2274.7	Semi standard non polar	33892256
2-[4-(sulfooxy)phenyl]acetic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(=O)O)C=C1	2346.6	Semi standard non polar	33892256
2-[4-(sulfooxy)phenyl]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2537.9	Semi standard non polar	33892256
2-[4-(sulfooxy)phenyl]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2605.9	Standard non polar	33892256
2-[4-(sulfooxy)phenyl]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2869.6	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-(sulfooxy)phenyl]acetic acid GC-MS (1 TMS) - 70eV, Positive	splash10-000i-5920000000-f2c54e5d393d993e5631	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-(sulfooxy)phenyl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0910000000-afee8cffc2b7933e58d5	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-(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-(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-(sulfooxy)phenyl]acetic acid 10V, Positive-QTOF	splash10-014i-0390000000-5883e5432d8f4ee5a9e8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(sulfooxy)phenyl]acetic acid 20V, Positive-QTOF	splash10-052r-0920000000-308155d395f21737b8ea	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(sulfooxy)phenyl]acetic acid 40V, Positive-QTOF	splash10-01t9-9300000000-cb241ebfe96ff95de08f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(sulfooxy)phenyl]acetic acid 10V, Negative-QTOF	splash10-001r-0490000000-bea8ffd8319b5bea95b0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(sulfooxy)phenyl]acetic acid 20V, Negative-QTOF	splash10-0kar-0930000000-b55c9c6c6d9a6e28df43	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(sulfooxy)phenyl]acetic acid 40V, Negative-QTOF	splash10-053r-2900000000-7731b28188b510b6746c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(sulfooxy)phenyl]acetic acid 10V, Positive-QTOF	splash10-001i-0090000000-576f3cde3e1790537d18	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(sulfooxy)phenyl]acetic acid 20V, Positive-QTOF	splash10-015i-1790000000-ec72f9f27b27907dae60	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(sulfooxy)phenyl]acetic acid 40V, Positive-QTOF	splash10-0a4l-8900000000-1b24d9f5e7bcd91567b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(sulfooxy)phenyl]acetic acid 10V, Negative-QTOF	splash10-001i-0490000000-df81ef5f153a8930aa71	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(sulfooxy)phenyl]acetic acid 20V, Negative-QTOF	splash10-000i-0920000000-ad9d398086ef2c5f85e3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(sulfooxy)phenyl]acetic acid 40V, Negative-QTOF	splash10-004i-9300000000-a02f0516ec1769744456	2021-09-24	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

FDB089678

KNApSAcK ID

Not Available

Chemspider ID

74852973

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70223057

PDB ID

Not Available

ChEBI ID

176474

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-(sulfooxy)phenyl]acetic acid (HMDB0132500)

MOL for HMDB0132500 (2-[4-(sulfooxy)phenyl]acetic acid)

3D MOL for HMDB0132500 (2-[4-(sulfooxy)phenyl]acetic acid)

3D SDF for HMDB0132500 (2-[4-(sulfooxy)phenyl]acetic acid)

3D-SDF for HMDB0132500 (2-[4-(sulfooxy)phenyl]acetic acid)

PDB for HMDB0132500 (2-[4-(sulfooxy)phenyl]acetic acid)

3D PDB for HMDB0132500 (2-[4-(sulfooxy)phenyl]acetic acid)

SMILES for HMDB0132500 (2-[4-(sulfooxy)phenyl]acetic acid)

INCHI for HMDB0132500 (2-[4-(sulfooxy)phenyl]acetic acid)

Structure for HMDB0132500 (2-[4-(sulfooxy)phenyl]acetic acid)

3D Structure for HMDB0132500 (2-[4-(sulfooxy)phenyl]acetic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra