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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-13 00:15:52 UTC

Update Date

2020-11-09 23:30:19 UTC

HMDB ID

HMDB0125163

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

2-[3-(sulfooxy)phenyl]acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3-hydroxyphenyl)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


  Mrv1652308171916382D          

 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
    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
    0.0000    0.8250    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
    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
   -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
  6  2  1  0  0  0  0
  6  4  2  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>
HMDB0125163

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
VBCLPDSIELLWDI-UHFFFAOYSA-N

> <FORMULA>
C8H8O6S

> <MOLECULAR_WEIGHT>
232.21

> <EXACT_MASS>
232.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.86517417695379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
0.8321154373333334

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2667056017401372

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2021711301913047

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
49.338300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[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       1.334  -0.770   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   3.850   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   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    6    7                                                       
CONECT    5    6    8                                                       
CONECT    6    2    4    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-[3-(Sulfooxy)phenyl]acetate	Generator
2-[3-(Sulphooxy)phenyl]acetate	Generator
2-[3-(Sulphooxy)phenyl]acetic acid	Generator

Chemical Formula

C₈H₈O₆S

Average Molecular Weight

232.21

Monoisotopic Molecular Weight

232.004159152

IUPAC Name

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

Traditional Name

[3-(sulfooxy)phenyl]acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

VBCLPDSIELLWDI-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

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	-0.88	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	19.87 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]+	152.956	31661259
DarkChem	[M-H]-	147.557	31661259
DeepCCS	[M+H]+	149.077	30932474
DeepCCS	[M-H]-	146.682	30932474
DeepCCS	[M-2H]-	180.131	30932474
DeepCCS	[M+Na]+	155.088	30932474
AllCCS	[M+H]+	148.8	32859911
AllCCS	[M+H-H2O]+	144.9	32859911
AllCCS	[M+NH4]+	152.4	32859911
AllCCS	[M+Na]+	153.5	32859911
AllCCS	[M-H]-	142.8	32859911
AllCCS	[M+Na-2H]-	143.2	32859911
AllCCS	[M+HCOO]-	143.7	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.	4.51 minutes	32390414
Predicted by Siyang on May 30, 2022	10.912 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.63 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1239.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	325.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	103.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	346.3 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	388.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	155.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	812.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	328.9 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	1155.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	262.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	482.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	229.9 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	243.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[3-(sulfooxy)phenyl]acetic acid	OC(=O)CC1=CC(OS(O)(=O)=O)=CC=C1	3567.2	Standard polar	33892256
2-[3-(sulfooxy)phenyl]acetic acid	OC(=O)CC1=CC(OS(O)(=O)=O)=CC=C1	1719.8	Standard non polar	33892256
2-[3-(sulfooxy)phenyl]acetic acid	OC(=O)CC1=CC(OS(O)(=O)=O)=CC=C1	2081.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[3-(sulfooxy)phenyl]acetic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O)=C1	1995.0	Semi standard non polar	33892256
2-[3-(sulfooxy)phenyl]acetic acid,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC(=O)O)=C1	2080.8	Semi standard non polar	33892256
2-[3-(sulfooxy)phenyl]acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2017.8	Semi standard non polar	33892256
2-[3-(sulfooxy)phenyl]acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2083.2	Standard non polar	33892256
2-[3-(sulfooxy)phenyl]acetic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2764.2	Standard polar	33892256
2-[3-(sulfooxy)phenyl]acetic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O)=C1	2266.0	Semi standard non polar	33892256
2-[3-(sulfooxy)phenyl]acetic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC(=O)O)=C1	2332.9	Semi standard non polar	33892256
2-[3-(sulfooxy)phenyl]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2511.8	Semi standard non polar	33892256
2-[3-(sulfooxy)phenyl]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2592.1	Standard non polar	33892256
2-[3-(sulfooxy)phenyl]acetic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2851.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid GC-MS (1 TMS) - 70eV, Positive	splash10-000i-5920000000-37416e86b2740704467a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1910000000-c1d907acbdfeb6723c59	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 10V, Negative-QTOF	splash10-001r-0890000000-9a248f34db84670f8cb7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 10V, Positive-QTOF	splash10-014i-0390000000-0fb943bdf2d3efbafa4f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 20V, Positive-QTOF	splash10-000i-0920000000-83042c7e575f0a545508	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 40V, Positive-QTOF	splash10-03dl-9300000000-698bf7f7cc3afe647e38	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 10V, Negative-QTOF	splash10-001r-0490000000-02de479b395068122a99	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 20V, Negative-QTOF	splash10-0f8i-0930000000-b0518b160c7ed8e6fa04	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 40V, Negative-QTOF	splash10-053r-1900000000-df25b34dd1c07156bc94	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 10V, Negative-QTOF	splash10-000i-0920000000-37081e0e21be33b4edf8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 20V, Negative-QTOF	splash10-0019-0980000000-eed5b99b955332a5780a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 40V, Negative-QTOF	splash10-0002-9500000000-068800157a763ff2a328	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 10V, Positive-QTOF	splash10-001i-0390000000-7c4f6efd012ccf43b448	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 20V, Positive-QTOF	splash10-05n0-0930000000-e62c4b112d21debb0fdf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 40V, Positive-QTOF	splash10-0a4i-3900000000-349cc5e50a47720241b9	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

FDB084077

KNApSAcK ID

Not Available

Chemspider ID

74851661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131831698

PDB ID

Not Available

ChEBI ID

176479

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-[3-(sulfooxy)phenyl]acetic acid (HMDB0125163)

MOL for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)

3D MOL for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)

3D SDF for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)

3D-SDF for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)

PDB for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)

3D PDB for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)

SMILES for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)

INCHI for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)

Structure for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)

3D Structure for HMDB0125163 (2-[3-(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