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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:16:45 UTC

Update Date

2022-09-22 18:35:11 UTC

HMDB ID

HMDB0059967

Secondary Accession Numbers

HMDB59967

Metabolite Identification

Common Name

3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate

Description

3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate is the conjugate of 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid and sulphate. (3-Hydroxyphenyl)hydracrylate (HPHPA) is an organic acid detected in human urine. It is thought that the presence of this acid is from nutritional sources (i.e. dietary phenylalanine). However, there has been a considerable degree of ambiguity in the origin and/or significance of this compound (PMID:11978597 ). Recently it has been reported that HPHPA is actually an abnormal phenylalanine metabolite arising from bacterial metabolism in the gastrointestinal tract. Specifically HPHPA appears to arise from the action of the anaerobic bacteria Clostrida sp. (PMID:20423563 ). Elevated levels of HPHPA have been reported in the urine of children with autism as well as in adult patients with schizophrenia. It has been proposed that HPHPA may be a bacterial metabolite of m-tyrosine, a tyrosine analog that causes symptoms of autism in experimental animals.

Structure

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


  Mrv1652304062013102D          

 17 17  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    1.4289    0.8250    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
    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 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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    3.4990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    4.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    2.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    3.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059967

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O7S/c10-7-3-1-2-6(4-7)8(11)5-9(12)16-17(13,14)15/h1-4,8,10-11H,5H2,(H,13,14,15)

> <INCHI_KEY>
MDWXOTLIYUYWJP-UHFFFAOYSA-N

> <FORMULA>
C9H10O7S

> <MOLECULAR_WEIGHT>
262.237

> <EXACT_MASS>
262.014723364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.241547494439814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfo 3-hydroxy-3-(3-hydroxyphenyl)propanoate

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.7061432916463877

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.36395231066667

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0829902562785243

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1651154120053198

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
55.5876

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfo 3-hydroxy-3-(3-hydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   4.620   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -2.821   6.531   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      -3.910   7.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.220   5.044   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.309   6.133   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    6                                                       
CONECT   13    5                                                            
CONECT   14    1   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0059967
HETATM    1  O1  UNL     1      -2.670  -0.471   1.035  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.311  -0.238  -0.147  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.910   0.091  -0.509  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.045   0.095   0.737  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.069  -1.161   1.351  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.376   0.380   0.396  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.949   1.621   0.648  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.258   1.858   0.325  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.044   0.884  -0.255  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.502  -0.354  -0.516  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.272  -1.349  -1.098  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.183  -0.576  -0.185  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.289  -0.301  -1.124  1.00  0.00           O  
HETATM   14  S1  UNL     1      -4.899  -0.677  -0.725  1.00  0.00           S  
HETATM   15  O5  UNL     1      -5.266  -2.049  -1.240  1.00  0.00           O  
HETATM   16  O6  UNL     1      -5.794   0.318  -1.402  1.00  0.00           O  
HETATM   17  O7  UNL     1      -5.178  -0.625   0.917  1.00  0.00           O  
HETATM   18  H1  UNL     1      -0.537  -0.684  -1.203  1.00  0.00           H  
HETATM   19  H2  UNL     1      -0.815   1.093  -0.983  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.439   0.817   1.481  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.794  -1.410   1.739  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.312   2.387   1.110  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.665   2.841   0.539  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.084   1.125  -0.493  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.921  -2.268  -1.308  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.755  -1.569  -0.396  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.892   0.221   1.304  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   18   19
CONECT    4    5    6   20
CONECT    5   21
CONECT    6    7    7   12
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   12   12
CONECT   11   25
CONECT   12   26
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-3-(3-hydroxyphenyl)propanoate-O-sulfate	Generator
3-Hydroxy-3-(3-hydroxyphenyl)propanoate-O-sulphate	Generator
3-Hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulfuric acid	Generator
3-Hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphuric acid	Generator
SulfO 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid	Generator
SulphO 3-hydroxy-3-(3-hydroxyphenyl)propanoate	Generator
SulphO 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid	Generator

Chemical Formula

C₉H₁₀O₇S

Average Molecular Weight

262.237

Monoisotopic Molecular Weight

262.014723364

IUPAC Name

sulfo 3-hydroxy-3-(3-hydroxyphenyl)propanoate

Traditional Name

sulfo 3-hydroxy-3-(3-hydroxyphenyl)propanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H10O7S/c10-7-3-1-2-6(4-7)8(11)5-9(12)16-17(13,14)15/h1-4,8,10-11H,5H2,(H,13,14,15)

InChI Key

MDWXOTLIYUYWJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid salt
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic salt
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059967)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

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
Water Solubility	2.31 g/L	ALOGPS
logP	-0.95	ALOGPS
logP	-1.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.59 m³·mol⁻¹	ChemAxon
Polarizability	22.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	161.372	31661259
DarkChem	[M-H]-	155.876	31661259
DeepCCS	[M+H]+	153.859	30932474
DeepCCS	[M-H]-	151.501	30932474
DeepCCS	[M-2H]-	184.488	30932474
DeepCCS	[M+Na]+	159.952	30932474
AllCCS	[M+H]+	156.4	32859911
AllCCS	[M+H-H2O]+	152.7	32859911
AllCCS	[M+NH4]+	159.7	32859911
AllCCS	[M+Na]+	160.7	32859911
AllCCS	[M-H]-	150.3	32859911
AllCCS	[M+Na-2H]-	150.5	32859911
AllCCS	[M+HCOO]-	150.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate	OC(CC(=O)OS(O)(=O)=O)C1=CC(O)=CC=C1	4421.6	Standard polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate	OC(CC(=O)OS(O)(=O)=O)C1=CC(O)=CC=C1	1689.0	Standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate	OC(CC(=O)OS(O)(=O)=O)C1=CC(O)=CC=C1	2351.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,1TMS,isomer #1	C[Si](C)(C)OC(CC(=O)OS(=O)(=O)O)C1=CC=CC(O)=C1	2252.5	Semi standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC(C(O)CC(=O)OS(=O)(=O)O)=C1	2259.7	Semi standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC(=O)CC(O)C1=CC=CC(O)=C1	2313.9	Semi standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(C(CC(=O)OS(=O)(=O)O)O[Si](C)(C)C)=C1	2249.7	Semi standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,2TMS,isomer #2	C[Si](C)(C)OC(CC(=O)OS(=O)(=O)O[Si](C)(C)C)C1=CC=CC(O)=C1	2284.7	Semi standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,2TMS,isomer #3	C[Si](C)(C)OC1=CC=CC(C(O)CC(=O)OS(=O)(=O)O[Si](C)(C)C)=C1	2279.3	Semi standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(C(CC(=O)OS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C1	2280.2	Semi standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(C(CC(=O)OS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C1	2482.0	Standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(C(CC(=O)OS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C1	2877.7	Standard polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC(=O)OS(=O)(=O)O)C1=CC=CC(O)=C1	2504.9	Semi standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(O)CC(=O)OS(=O)(=O)O)=C1	2520.4	Semi standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CC(O)C1=CC=CC(O)=C1	2545.8	Semi standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(CC(=O)OS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)=C1	2743.7	Semi standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1=CC=CC(O)=C1	2703.6	Semi standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(O)CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2757.9	Semi standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	2969.9	Semi standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	3275.8	Standard non polar	33892256
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	3069.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6910000000-6726ada2cb27b9a9ed5e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate GC-MS (2 TMS) - 70eV, Positive	splash10-014j-6389000000-69e59de0ac7859b46e30	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate 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-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate 10V, Positive-QTOF	splash10-0002-0590000000-7d7d3a0d10ecbf6a581f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate 20V, Positive-QTOF	splash10-0002-2930000000-5de28124a2fa6fdad35c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate 40V, Positive-QTOF	splash10-01b9-4900000000-8d1c25738ded9744f8b7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate 10V, Negative-QTOF	splash10-03di-1390000000-52d3ff69936fbe013d09	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate 20V, Negative-QTOF	splash10-03du-3920000000-451facc51d79d3fa3f3a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate 40V, Negative-QTOF	splash10-001l-9400000000-3f512cd6df10fe81bb78	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate 10V, Positive-QTOF	splash10-03xr-0950000000-97aa03a9cc9409dbd665	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate 20V, Positive-QTOF	splash10-0002-2900000000-9fb66e55bb9f0f4cf937	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate 40V, Positive-QTOF	splash10-05mk-9500000000-85ab58495191d2d9cc6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate 10V, Negative-QTOF	splash10-03di-0090000000-675e07719da12f0149cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate 20V, Negative-QTOF	splash10-0002-9100000000-ca236561b1d65d853c46	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate 40V, Negative-QTOF	splash10-014i-1900000000-6ac09489e16983d8b680	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

124202083

PDB ID

Not Available

ChEBI ID

88716

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

Kumps A, Duez P, Mardens Y: Metabolic, nutritional, iatrogenic, and artifactual sources of urinary organic acids: a comprehensive table. Clin Chem. 2002 May;48(5):708-17. [PubMed:11978597 ]
Shaw W: Increased urinary excretion of a 3-(3-hydroxyphenyl)-3-hydroxypropionic acid (HPHPA), an abnormal phenylalanine metabolite of Clostridia spp. in the gastrointestinal tract, in urine samples from patients with autism and schizophrenia. Nutr Neurosci. 2010 Jun;13(3):135-43. doi: 10.1179/147683010X12611460763968. [PubMed:20423563 ]
van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]

Showing metabocard for 3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate (HMDB0059967)

MOL for HMDB0059967 (3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate)

3D MOL for HMDB0059967 (3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate)

3D SDF for HMDB0059967 (3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate)

3D-SDF for HMDB0059967 (3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate)

PDB for HMDB0059967 (3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate)

3D PDB for HMDB0059967 (3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate)

SMILES for HMDB0059967 (3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate)

INCHI for HMDB0059967 (3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate)

Structure for HMDB0059967 (3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate)

3D Structure for HMDB0059967 (3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra