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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 16:00:54 UTC

Update Date

2019-07-23 07:15:48 UTC

HMDB ID

HMDB0061117

Secondary Accession Numbers

HMDB61117

Metabolite Identification

Common Name

3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate

Description

3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 07241308212D          

 17 17  0  0  0  0            999 V2000
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  1  0  0  0  0
  5 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>
HMDB0061117

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(CCC(=O)OS(O)(=O)=O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O7S/c10-7-3-6(4-8(11)5-7)1-2-9(12)16-17(13,14)15/h3-5,10-11H,1-2H2,(H,13,14,15)

> <INCHI_KEY>
IZEZNNYKKNVXNA-UHFFFAOYSA-N

> <FORMULA>
C9H10O7S

> <MOLECULAR_WEIGHT>
262.237

> <EXACT_MASS>
262.014723364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.466409698516173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sulfo 3-(3,5-dihydroxyphenyl)propanoate

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.9731187806666666

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.193078693056538

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1722164301786515

> <JCHEM_PKA_STRONGEST_BASIC>
-5.670873345888578

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
56.207

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfo 3-(3,5-dihydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUL-13         0                                  
HETATM    1  C   UNK     0      -3.334  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.334  -3.080   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.668  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.667  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.001   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.001  -1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.668  -1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.001   3.080   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -6.002  -1.540   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      -7.335  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -6.002  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -7.335  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    1                                                            
CONECT    5    1   14                                                       
CONECT    6    7   11    3                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10                                                            
CONECT   13    8                                                            
CONECT   14    5   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    HMDB0061117
HETATM    1  O1  UNL     1       2.701  -0.125  -1.058  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.360  -0.433   0.111  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.940  -0.313   0.541  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.124   0.203  -0.619  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.299   0.346  -0.258  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.772   1.517   0.263  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.084   1.646   0.596  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.539   2.849   1.124  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.916   0.567   0.393  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.441  -0.615  -0.132  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.310  -1.691  -0.326  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.121  -0.764  -0.474  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.329  -0.887   0.987  1.00  0.00           O  
HETATM   14  S1  UNL     1       4.931  -1.000   0.430  1.00  0.00           S  
HETATM   15  O5  UNL     1       5.832  -0.626   1.585  1.00  0.00           O  
HETATM   16  O6  UNL     1       5.244  -2.397  -0.040  1.00  0.00           O  
HETATM   17  O7  UNL     1       5.216   0.051  -0.853  1.00  0.00           O  
HETATM   18  H1  UNL     1       0.906   0.380   1.418  1.00  0.00           H  
HETATM   19  H2  UNL     1       0.620  -1.335   0.851  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.286  -0.482  -1.467  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.516   1.227  -0.847  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.078   2.336   0.404  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.927   3.618   1.264  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.970   0.642   0.649  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.983  -2.565  -0.709  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.715  -1.692  -0.893  1.00  0.00           H  
HETATM   27  H10 UNL     1       5.148  -0.458  -1.705  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    6   12
CONECT    6    7   22
CONECT    7    8    9    9
CONECT    8   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-(3,5-Dihydroxyphenyl)-1-propanoate sulfate	Generator
3-(3,5-Dihydroxyphenyl)-1-propanoate sulphate	Generator
3-(3,5-Dihydroxyphenyl)-1-propanoic acid sulfuric acid	Generator
3-(3,5-Dihydroxyphenyl)-1-propanoic acid sulphuric acid	Generator

Chemical Formula

C₉H₁₀O₇S

Average Molecular Weight

262.237

Monoisotopic Molecular Weight

262.014723364

IUPAC Name

sulfo 3-(3,5-dihydroxyphenyl)propanoate

Traditional Name

sulfo 3-(3,5-dihydroxyphenyl)propanoate

CAS Registry Number

Not Available

SMILES

OC1=CC(CCC(=O)OS(O)(=O)=O)=CC(O)=C1

InChI Identifier

InChI=1S/C9H10O7S/c10-7-3-6(4-8(11)5-7)1-2-9(12)16-17(13,14)15/h3-5,10-11H,1-2H2,(H,13,14,15)

InChI Key

IZEZNNYKKNVXNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0061117)

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	1.92 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	0.97	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-5.7	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	56.21 m³·mol⁻¹	ChemAxon
Polarizability	23.47 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]+	160.573	31661259
DarkChem	[M-H]-	158.151	31661259
DeepCCS	[M+H]+	157.657	30932474
DeepCCS	[M-H]-	155.299	30932474
DeepCCS	[M-2H]-	188.34	30932474
DeepCCS	[M+Na]+	163.75	30932474
AllCCS	[M+H]+	155.7	32859911
AllCCS	[M+H-H2O]+	152.1	32859911
AllCCS	[M+NH4]+	159.0	32859911
AllCCS	[M+Na]+	160.0	32859911
AllCCS	[M-H]-	150.3	32859911
AllCCS	[M+Na-2H]-	150.6	32859911
AllCCS	[M+HCOO]-	150.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate	OC1=CC(CCC(=O)OS(O)(=O)=O)=CC(O)=C1	4525.3	Standard polar	33892256
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate	OC1=CC(CCC(=O)OS(O)(=O)=O)=CC(O)=C1	1784.6	Standard non polar	33892256
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate	OC1=CC(CCC(=O)OS(O)(=O)=O)=CC(O)=C1	2525.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC(CCC(=O)OS(=O)(=O)O)=C1	2333.7	Semi standard non polar	33892256
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC(=O)CCC1=CC(O)=CC(O)=C1	2452.2	Semi standard non polar	33892256
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate,2TMS,isomer #1	C[Si](C)(C)OC1=CC(CCC(=O)OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C1	2347.2	Semi standard non polar	33892256
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C)=C1	2396.2	Semi standard non polar	33892256
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	2407.0	Semi standard non polar	33892256
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	2549.5	Standard non polar	33892256
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	2892.6	Standard polar	33892256
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC(=O)OS(=O)(=O)O)=C1	2594.2	Semi standard non polar	33892256
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CCC1=CC(O)=CC(O)=C1	2689.0	Semi standard non polar	33892256
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1	2824.6	Semi standard non polar	33892256
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2825.9	Semi standard non polar	33892256
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3068.0	Semi standard non polar	33892256
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3338.2	Standard non polar	33892256
3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3090.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00s9-2910000000-e5dcf8298a87d99be82c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate GC-MS (2 TMS) - 70eV, Positive	splash10-00xr-9158000000-249f237cf50ffb32a2f0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,5-dihydroxyphenyl)-1-propanoic acid 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-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate 10V, Positive-QTOF	splash10-01ot-0790000000-f5c83d4c8d951321e314	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate 20V, Positive-QTOF	splash10-00kb-2920000000-e8499111d4e086a62d08	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate 40V, Positive-QTOF	splash10-0avu-6900000000-b8a61ea275a39fffc333	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate 10V, Negative-QTOF	splash10-03di-1290000000-c09b5f351facc6666c83	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate 20V, Negative-QTOF	splash10-03e9-2930000000-87c450855d046931af60	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate 40V, Negative-QTOF	splash10-001i-9600000000-7300ccc1f8953057b349	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate 10V, Positive-QTOF	splash10-03di-0590000000-e006a6493ab85e5873fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate 20V, Positive-QTOF	splash10-00di-3900000000-240b65f0dbac12a875c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate 40V, Positive-QTOF	splash10-05ai-9700000000-9b8817e7899a306c1a71	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate 10V, Negative-QTOF	splash10-03di-0090000000-958349346db71f654578	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate 20V, Negative-QTOF	splash10-000i-2920000000-fdf187d69862dc106411	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate 40V, Negative-QTOF	splash10-000x-9700000000-5e1dc108d3ac4fdf02a4	2021-09-25	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

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

131770033

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

Bondia-Pons I, Barri T, Hanhineva K, Juntunen K, Dragsted LO, Mykkanen H, Poutanen K: UPLC-QTOF/MS metabolic profiling unveils urinary changes in humans after a whole grain rye versus refined wheat bread intervention. Mol Nutr Food Res. 2013 Mar;57(3):412-22. doi: 10.1002/mnfr.201200571. Epub 2013 Jan 10. [PubMed:23307617 ]

Showing metabocard for 3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate (HMDB0061117)

MOL for HMDB0061117 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

3D MOL for HMDB0061117 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

3D SDF for HMDB0061117 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

3D-SDF for HMDB0061117 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

PDB for HMDB0061117 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

3D PDB for HMDB0061117 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

SMILES for HMDB0061117 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

INCHI for HMDB0061117 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

Structure for HMDB0061117 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

3D Structure for HMDB0061117 (3-(3,5-dihydroxyphenyl)-1-propanoic acid sulphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra