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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:42:21 UTC

Update Date

2023-02-21 17:24:23 UTC

HMDB ID

HMDB0034782

Secondary Accession Numbers

HMDB34782

Metabolite Identification

Common Name

Benzyl sulfate

Description

Benzyl sulfate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on Benzyl sulfate.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.207   6.160   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.127   6.160   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       2.667   6.160   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    7   11                                                       
CONECT    7    4    5    6                                                  
CONECT    8   12                                                            
CONECT    9   12                                                            
CONECT   10   12                                                            
CONECT   11    6   12                                                       
CONECT   12    8    9   10   11                                             
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Benzyl sulfuric acid	Generator
Benzyl sulphate	Generator
Benzyl sulphuric acid	Generator
(Benzyloxy)sulfonate	HMDB
(Benzyloxy)sulphonate	HMDB
(Benzyloxy)sulphonic acid	HMDB

Chemical Formula

C₇H₈O₄S

Average Molecular Weight

188.201

Monoisotopic Molecular Weight

188.014329434

IUPAC Name

(benzyloxy)sulfonic acid

Traditional Name

benzyloxysulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C7H8O4S/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)

InChI Key

CZNJCCVKDVCRKF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034782)
Cytoplasm (HMDB: HMDB0034782)

Source

Endogenous

Endogenous (HMDB: HMDB0034782)

Exogenous

Food

Food (HMDB: HMDB0034782)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034782)

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	2.33 g/L	ALOGPS
logP	-0.85	ALOGPS
logP	1.26	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	42.87 m³·mol⁻¹	ChemAxon
Polarizability	17.37 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]+	141.381	31661259
DarkChem	[M-H]-	135.669	31661259
DeepCCS	[M+H]+	131.619	30932474
DeepCCS	[M-H]-	128.709	30932474
DeepCCS	[M-2H]-	165.05	30932474
DeepCCS	[M+Na]+	140.58	30932474
AllCCS	[M+H]+	139.5	32859911
AllCCS	[M+H-H2O]+	135.2	32859911
AllCCS	[M+NH4]+	143.4	32859911
AllCCS	[M+Na]+	144.6	32859911
AllCCS	[M-H]-	134.3	32859911
AllCCS	[M+Na-2H]-	135.4	32859911
AllCCS	[M+HCOO]-	136.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzyl sulfate	OS(=O)(=O)OCC1=CC=CC=C1	2968.1	Standard polar	33892256
Benzyl sulfate	OS(=O)(=O)OCC1=CC=CC=C1	1465.1	Standard non polar	33892256
Benzyl sulfate	OS(=O)(=O)OCC1=CC=CC=C1	1606.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzyl sulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OCC1=CC=CC=C1	1653.7	Semi standard non polar	33892256
Benzyl sulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OCC1=CC=CC=C1	1638.7	Standard non polar	33892256
Benzyl sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCC1=CC=CC=C1	1876.8	Semi standard non polar	33892256
Benzyl sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCC1=CC=CC=C1	1921.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzyl sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-9fe0384b9cd09b9f5d95	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzyl 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzyl sulfate 10V, Negative-QTOF	splash10-000i-0900000000-81e99cddd2b45a99043e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzyl sulfate 30V, Negative-QTOF	splash10-0002-9000000000-efb6069a526143eb2a64	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl sulfate 10V, Positive-QTOF	splash10-000i-2900000000-efce3aff306a640db975	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl sulfate 20V, Positive-QTOF	splash10-0006-9100000000-530f0502450e2bcc730f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl sulfate 40V, Positive-QTOF	splash10-0006-9000000000-9d7c7b21aafd76294e67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl sulfate 10V, Negative-QTOF	splash10-000i-2900000000-a8520f0e9eeda2b7aaf1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl sulfate 20V, Negative-QTOF	splash10-000i-6900000000-d9bb265fda9b78928125	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl sulfate 40V, Negative-QTOF	splash10-003s-9100000000-94a7eeb35bea96ffb2c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl sulfate 10V, Positive-QTOF	splash10-000i-2900000000-3c2de5d386fb2a40444b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl sulfate 20V, Positive-QTOF	splash10-0006-9000000000-47d2029de8830d06652e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl sulfate 40V, Positive-QTOF	splash10-0006-9000000000-ffd11be648980dc82ace	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl sulfate 10V, Negative-QTOF	splash10-000i-0900000000-1a8286d1aadcdc168ec6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl sulfate 20V, Negative-QTOF	splash10-000i-1900000000-1508232263b0a5602fe5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl sulfate 40V, Negative-QTOF	splash10-001i-9000000000-8b428e22b8737a9f3fcc	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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB013335

KNApSAcK ID

Not Available

Chemspider ID

19593

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20818

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Benzyl sulfate (HMDB0034782)

MOL for HMDB0034782 (Benzyl sulfate)

3D MOL for HMDB0034782 (Benzyl sulfate)

3D SDF for HMDB0034782 (Benzyl sulfate)

3D-SDF for HMDB0034782 (Benzyl sulfate)

PDB for HMDB0034782 (Benzyl sulfate)

3D PDB for HMDB0034782 (Benzyl sulfate)

SMILES for HMDB0034782 (Benzyl sulfate)

INCHI for HMDB0034782 (Benzyl sulfate)

Structure for HMDB0034782 (Benzyl sulfate)

3D Structure for HMDB0034782 (Benzyl sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra