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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-10-09 06:31:30 UTC

Update Date

2022-09-22 18:34:31 UTC

HMDB ID

HMDB0168668

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl-4-hydroxybenzoate sulfate

Description

Methyl-4-hydroxybenzoate sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review a significant number of articles have been published on Methyl-4-hydroxybenzoate sulfate.

Structure

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


  Mrv1652311141917322D          

 15 15  0  0  0  0            999 V2000
    9.6973   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -5.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828   -5.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5552   -4.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6807   -4.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -4.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2684   -4.8919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538   -5.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  8 11  2  0  0  0  0
 14 13  2  0  0  0  0
 14 12  2  0  0  0  0
 15 14  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0168668

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O6S/c1-13-8(9)6-2-4-7(5-3-6)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)

> <INCHI_KEY>
IBEAHXYYSZWGED-UHFFFAOYSA-N

> <FORMULA>
C8H8O6S

> <MOLECULAR_WEIGHT>
232.21

> <EXACT_MASS>
232.004159152

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.50227901643526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(methoxycarbonyl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
1.1978441120000003

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.425983588212449

> <JCHEM_PKA_STRONGEST_BASIC>
-6.880656864062879

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
50.05600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(methoxycarbonyl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-NOV-19         0                                  
HETATM    1  C   UNK     0      18.102  -9.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.435  -9.902   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.769  -9.132   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.769  -7.592   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.435  -6.822   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.102  -7.592   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.768  -9.902   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.103  -6.822   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      23.436  -7.592   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      24.770  -6.822   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.103  -5.282   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      16.204  -7.798   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.664  -7.798   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      15.434  -9.132   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      14.100  -9.902   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1   14                                                       
CONECT    8    4    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12   14                                                            
CONECT   13   14                                                            
CONECT   14   13   12   15    7                                             
CONECT   15   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
Methyl-4-hydroxybenzoate sulphate	Generator
Methyl-4-hydroxybenzoic acid sulfuric acid	Generator
Methyl-4-hydroxybenzoic acid sulphuric acid	Generator
Methyl-4-hydroxybenzoate O-sulphate	HMDB
Methyl-4-hydroxybenzoic acid O-sulfuric acid	HMDB
Methyl-4-hydroxybenzoic acid O-sulphuric acid	HMDB
Methyl-4-hydroxybenzoate O-sulfate	HMDB
Methyl-4-hydroxybenzoate monosulfate	HMDB
Methyl-4-hydroxybenzoate monosulphate	HMDB
Methyl-4-hydroxybenzoate sulfate	ChEBI

Chemical Formula

C₈H₈O₆S

Average Molecular Weight

232.21

Monoisotopic Molecular Weight

232.004159152

IUPAC Name

[4-(methoxycarbonyl)phenyl]oxidanesulfonic acid

Traditional Name

[4-(methoxycarbonyl)phenyl]oxidanesulfonic acid

CAS Registry Number

1679347-90-0

SMILES

COC(=O)C1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C8H8O6S/c1-13-8(9)6-2-4-7(5-3-6)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)

InChI Key

IBEAHXYYSZWGED-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
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Benzenoid
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.87	ALOGPS
logP	1.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.06 m³·mol⁻¹	ChemAxon
Polarizability	20.5 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
DeepCCS	[M+H]+	150.759	30932474
DeepCCS	[M-H]-	148.401	30932474
DeepCCS	[M-2H]-	181.406	30932474
DeepCCS	[M+Na]+	156.852	30932474

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.	5.33 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7595 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.77 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl-4-hydroxybenzoate sulfate	COC(=O)C1=CC=C(OS(O)(=O)=O)C=C1	3353.2	Standard polar	33892256
Methyl-4-hydroxybenzoate sulfate	COC(=O)C1=CC=C(OS(O)(=O)=O)C=C1	1692.7	Standard non polar	33892256
Methyl-4-hydroxybenzoate sulfate	COC(=O)C1=CC=C(OS(O)(=O)=O)C=C1	1882.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl-4-hydroxybenzoate sulfate,1TMS,isomer #1	COC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	1893.7	Semi standard non polar	33892256
Methyl-4-hydroxybenzoate sulfate,1TMS,isomer #1	COC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	1954.5	Standard non polar	33892256
Methyl-4-hydroxybenzoate sulfate,1TMS,isomer #1	COC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2856.2	Standard polar	33892256
Methyl-4-hydroxybenzoate sulfate,1TBDMS,isomer #1	COC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2141.9	Semi standard non polar	33892256
Methyl-4-hydroxybenzoate sulfate,1TBDMS,isomer #1	COC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2202.9	Standard non polar	33892256
Methyl-4-hydroxybenzoate sulfate,1TBDMS,isomer #1	COC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2875.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl-4-hydroxybenzoate sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-1930000000-401c506c7519c693af47	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl-4-hydroxybenzoate sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl-4-hydroxybenzoate sulfate 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 - Methyl-4-hydroxybenzoate sulfate 10V, Positive-QTOF	splash10-001i-0190000000-8e321815bff163cde861	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 20V, Positive-QTOF	splash10-0v5i-0950000000-43095bd999805e1fc447	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 40V, Positive-QTOF	splash10-03di-9200000000-fd769026893cf6d5d573	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 10V, Negative-QTOF	splash10-001i-0190000000-4ec0a852dd72d915daff	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 20V, Negative-QTOF	splash10-0ue9-1930000000-192075ef1a79c1145d7f	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 40V, Negative-QTOF	splash10-0006-9500000000-970683c30416c92721e1	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 10V, Positive-QTOF	splash10-001i-0090000000-193cd0674ea59f18c3bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 20V, Positive-QTOF	splash10-0159-0290000000-767b7c34559d7c152486	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 40V, Positive-QTOF	splash10-0a4r-4900000000-9672e1023949c25e1d9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 10V, Negative-QTOF	splash10-001i-0390000000-0ddc1482b02eaa27bfa7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 20V, Negative-QTOF	splash10-0089-1790000000-d28140e207fd7c0621f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 40V, Negative-QTOF	splash10-00dj-9700000000-0cd5dabf90d122b31d9b	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	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

58170412

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122164837

PDB ID

Not Available

ChEBI ID

133532

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

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Methyl-4-hydroxybenzoate sulfate (HMDB0168668)

MOL for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

3D MOL for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

3D SDF for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

3D-SDF for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

PDB for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

3D PDB for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

SMILES for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

INCHI for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

Structure for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

3D Structure for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra