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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-13 00:17:23 UTC

Update Date

2020-11-09 23:28:17 UTC

HMDB ID

HMDB0125171

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[4-(sulfooxy)phenyl]propanoic acid

Description

3-[4-(sulfooxy)phenyl]propanoic acid, also known as hydroxyphenylpropionate sulfate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 3-[4-(sulfooxy)phenyl]propanoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 3-[4-(sulfooxy)phenyl]propanoic acid.

Structure

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


  Mrv1652308171916422D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000   -1.6500    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   -2.4750    0.0000 C   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
    0.7145   -2.8875    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
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0125171

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-2,4-5H,3,6H2,(H,10,11)(H,12,13,14)

> <INCHI_KEY>
YKAVCSNFDHAGEG-UHFFFAOYSA-N

> <FORMULA>
C9H10O6S

> <MOLECULAR_WEIGHT>
246.23

> <EXACT_MASS>
246.019809216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.1807660896134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(sulfooxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
1.276684102333333

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4744207305999066

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.130785168719112

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
53.93930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(sulfooxy)phenyl]propanoic 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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -5.390   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      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
CONECT    1    4    7                                                       
CONECT    2    5    7                                                       
CONECT    3    6    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    1    2    3                                                  
CONECT    8    4    5   15                                                  
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15    8   16                                                       
CONECT   16   12   13   14   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0125171
HETATM    1  O1  UNL     1       3.045   1.341  -0.562  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.528   0.190  -0.515  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.610  -0.037  -1.404  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.090  -0.916   0.351  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.947  -0.613   1.239  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.688  -0.224   0.594  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.165  -1.233   0.115  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.364  -0.913  -0.472  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.805   0.380  -0.631  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.004   0.714  -1.218  1.00  0.00           O  
HETATM   11  S1  UNL     1      -4.418   0.860  -0.277  1.00  0.00           S  
HETATM   12  O4  UNL     1      -5.583   1.104  -1.185  1.00  0.00           O  
HETATM   13  O5  UNL     1      -4.308   2.059   0.645  1.00  0.00           O  
HETATM   14  O6  UNL     1      -4.621  -0.508   0.655  1.00  0.00           O  
HETATM   15  C8  UNL     1      -0.983   1.382  -0.168  1.00  0.00           C  
HETATM   16  C9  UNL     1       0.233   1.065   0.429  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.281   0.698  -1.579  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.922  -1.850  -0.244  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.983  -1.199   0.995  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.244   0.179   1.989  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.699  -1.500   1.895  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.161  -2.264   0.229  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.034  -1.697  -0.848  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.673  -1.300   0.049  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.312   2.407  -0.283  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.840   1.877   0.796  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    7   16
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   24
CONECT   15   16   16   25
CONECT   16   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hydroxyphenylpropionic acid sulfate	ChEBI
Hydroxyphenylpropionate sulfate	Generator
Hydroxyphenylpropionate sulphate	Generator
Hydroxyphenylpropionic acid sulfuric acid	Generator
Hydroxyphenylpropionic acid sulphuric acid	Generator
3-[4-(Sulfooxy)phenyl]propanoate	Generator
3-[4-(Sulphooxy)phenyl]propanoate	Generator
3-[4-(Sulphooxy)phenyl]propanoic acid	Generator

Chemical Formula

C₉H₁₀O₆S

Average Molecular Weight

246.23

Monoisotopic Molecular Weight

246.019809216

IUPAC Name

3-[4-(sulfooxy)phenyl]propanoic acid

Traditional Name

3-[4-(sulfooxy)phenyl]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C9H10O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-2,4-5H,3,6H2,(H,10,11)(H,12,13,14)

InChI Key

YKAVCSNFDHAGEG-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

3-phenylpropanoic-acid
Phenylsulfate
Phenoxy compound
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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: HMDB0125171)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0125171)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0125171)

Tea

Tea products (HMDB: HMDB0125171)

Fat and oil

Olive oil (HMDB: HMDB0125171)

Fruit

Fruits (HMDB: HMDB0125171)

Vegetable

Vegetables (HMDB: HMDB0125171)

Legumes (HMDB: HMDB0125171)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0125171)

Nut

Nuts (HMDB: HMDB0125171)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0125171)

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	-0.67	ALOGPS
logP	1.28	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.1	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	5	ChemAxon
Refractivity	53.94 m³·mol⁻¹	ChemAxon
Polarizability	22.18 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]+	156.94	31661259
DarkChem	[M-H]-	151.125	31661259
DeepCCS	[M+H]+	154.0	30932474
DeepCCS	[M-H]-	151.642	30932474
DeepCCS	[M-2H]-	184.686	30932474
DeepCCS	[M+Na]+	160.093	30932474
AllCCS	[M+H]+	152.4	32859911
AllCCS	[M+H-H2O]+	148.7	32859911
AllCCS	[M+NH4]+	155.9	32859911
AllCCS	[M+Na]+	156.9	32859911
AllCCS	[M-H]-	148.9	32859911
AllCCS	[M+Na-2H]-	149.2	32859911
AllCCS	[M+HCOO]-	149.7	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.	5.03 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9539 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1311.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	316.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	115.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	348.7 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	418.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	119.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	844.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	356.7 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	1157.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	241.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	445.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	196.4 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	188.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[4-(sulfooxy)phenyl]propanoic acid	OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1	3767.1	Standard polar	33892256
3-[4-(sulfooxy)phenyl]propanoic acid	OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1	1866.2	Standard non polar	33892256
3-[4-(sulfooxy)phenyl]propanoic acid	OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1	2168.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-[4-(sulfooxy)phenyl]propanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC=C(OS(=O)(=O)O)C=C1	2130.5	Semi standard non polar	33892256
3-[4-(sulfooxy)phenyl]propanoic acid,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCC(=O)O)C=C1	2196.9	Semi standard non polar	33892256
3-[4-(sulfooxy)phenyl]propanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2157.7	Semi standard non polar	33892256
3-[4-(sulfooxy)phenyl]propanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2196.7	Standard non polar	33892256
3-[4-(sulfooxy)phenyl]propanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2879.4	Standard polar	33892256
3-[4-(sulfooxy)phenyl]propanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(OS(=O)(=O)O)C=C1	2414.4	Semi standard non polar	33892256
3-[4-(sulfooxy)phenyl]propanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCC(=O)O)C=C1	2450.4	Semi standard non polar	33892256
3-[4-(sulfooxy)phenyl]propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2661.7	Semi standard non polar	33892256
3-[4-(sulfooxy)phenyl]propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2718.8	Standard non polar	33892256
3-[4-(sulfooxy)phenyl]propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2969.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-(sulfooxy)phenyl]propanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0fg9-9471000000-f46a83c0e79b3c887cd6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-(sulfooxy)phenyl]propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fri-1930000000-b385d919c7f2d2568690	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-(sulfooxy)phenyl]propanoic 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 - 3-[4-(sulfooxy)phenyl]propanoic acid 10V, Positive-QTOF	splash10-004i-0090000000-14bf817d2a74e0217d89	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(sulfooxy)phenyl]propanoic acid 20V, Positive-QTOF	splash10-002b-0960000000-8d4261667794077eb449	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(sulfooxy)phenyl]propanoic acid 40V, Positive-QTOF	splash10-0fbc-9400000000-89b1e66495a36b143859	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(sulfooxy)phenyl]propanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-d48650b5800094170b9f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(sulfooxy)phenyl]propanoic acid 20V, Negative-QTOF	splash10-014j-1950000000-022f2a1c3f33c7725632	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(sulfooxy)phenyl]propanoic acid 40V, Negative-QTOF	splash10-0apj-9800000000-e1b9cae870b6ecf10f99	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(sulfooxy)phenyl]propanoic acid 10V, Positive-QTOF	splash10-004i-0190000000-a7c092c839149c1acf5a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(sulfooxy)phenyl]propanoic acid 20V, Positive-QTOF	splash10-01rt-0690000000-ef30f40de43e493d65d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(sulfooxy)phenyl]propanoic acid 40V, Positive-QTOF	splash10-0ufr-2910000000-64193657bfd031ec439e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(sulfooxy)phenyl]propanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-ef4dc5830162e4d44a8b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(sulfooxy)phenyl]propanoic acid 20V, Negative-QTOF	splash10-0002-0090000000-a0606fb60f388f42c4a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(sulfooxy)phenyl]propanoic acid 40V, Negative-QTOF	splash10-007k-9500000000-e5d4b271d5dcfd3138d8	2021-09-22	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

FDB084085

KNApSAcK ID

Not Available

Chemspider ID

62805933

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49844036

PDB ID

Not Available

ChEBI ID

149609

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 3-[4-(sulfooxy)phenyl]propanoic acid (HMDB0125171)

MOL for HMDB0125171 (3-[4-(sulfooxy)phenyl]propanoic acid)

3D MOL for HMDB0125171 (3-[4-(sulfooxy)phenyl]propanoic acid)

3D SDF for HMDB0125171 (3-[4-(sulfooxy)phenyl]propanoic acid)

3D-SDF for HMDB0125171 (3-[4-(sulfooxy)phenyl]propanoic acid)

PDB for HMDB0125171 (3-[4-(sulfooxy)phenyl]propanoic acid)

3D PDB for HMDB0125171 (3-[4-(sulfooxy)phenyl]propanoic acid)

SMILES for HMDB0125171 (3-[4-(sulfooxy)phenyl]propanoic acid)

INCHI for HMDB0125171 (3-[4-(sulfooxy)phenyl]propanoic acid)

Structure for HMDB0125171 (3-[4-(sulfooxy)phenyl]propanoic acid)

3D Structure for HMDB0125171 (3-[4-(sulfooxy)phenyl]propanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra