Hmdb loader

Showing metabocard for Methyl sulfate (HMDB0254614)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:59:35 UTC
Update Date2021-09-26 23:08:43 UTC
HMDB IDHMDB0254614
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl sulfate
Descriptionmethyl sulfate belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). methyl sulfate exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on methyl sulfate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl sulfate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254614 (Methyl sulfate)


  Mrv0541 08031214102D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254614 (Methyl sulfate)

HMDB0254614
     RDKit          3D
Methyl sulfate
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.4592    0.3197   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -0.2906   -0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -0.4630    0.3568 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.6760   -1.8091    0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.6261    1.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.3490   -0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    1.2124    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.6627   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -0.3667    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    0.4576   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  6 10  1  0
M  END
Download

3D SDF for HMDB0254614 (Methyl sulfate)


  Mrv0541 08031214102D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254614

> <DATABASE_NAME>
hmdb

> <SMILES>
COS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)

> <INCHI_KEY>
JZMJDSHXVKJFKW-UHFFFAOYSA-N

> <FORMULA>
CH4O4S

> <MOLECULAR_WEIGHT>
112.105

> <EXACT_MASS>
111.983029306

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.454583864778131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methoxysulfonic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-0.46359130066666665

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3668853597801265

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
18.2531

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254614 (Methyl sulfate)

HMDB0254614
     RDKit          3D
Methyl sulfate
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.4592    0.3197   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -0.2906   -0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -0.4630    0.3568 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.6760   -1.8091    0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.6261    1.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.3490   -0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    1.2124    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.6627   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -0.3667    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    0.4576   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  6 10  1  0
M  END
Download

PDB for HMDB0254614 (Methyl sulfate)

HEADER    PROTEIN                                 03-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    6                                                            
CONECT    5    1    6                                                       
CONECT    6    2    3    4    5                                             
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
Download

3D PDB for HMDB0254614 (Methyl sulfate)

COMPND    HMDB0254614
HETATM    1  C1  UNL     1      -1.459   0.320  -0.405  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.298  -0.291  -0.887  1.00  0.00           O  
HETATM    3  S1  UNL     1       0.806  -0.463   0.357  1.00  0.00           S  
HETATM    4  O2  UNL     1       0.676  -1.809   0.995  1.00  0.00           O  
HETATM    5  O3  UNL     1       0.641   0.626   1.372  1.00  0.00           O  
HETATM    6  O4  UNL     1       2.400  -0.349  -0.210  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.129   1.212   0.164  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.114   0.663  -1.229  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.054  -0.367   0.245  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.531   0.458  -0.756  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4    4    5    5
CONECT    3    6
CONECT    6   10
END
Download

SMILES for HMDB0254614 (Methyl sulfate)

COS(O)(=O)=O
Download

INCHI for HMDB0254614 (Methyl sulfate)

InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methyl hydrogen sulfateChEBI
Monomethyl sulfateChEBI
Methyl hydrogen sulfuric acidGenerator
Methyl hydrogen sulphateGenerator
Methyl hydrogen sulphuric acidGenerator
Monomethyl sulfuric acidGenerator
Monomethyl sulphateGenerator
Monomethyl sulphuric acidGenerator
Methyl sulfuric acidGenerator
Methyl sulphateGenerator
Methyl sulphuric acidGenerator
Methyl sulfate, ammonium saltMeSH
Sodium methyl sulfateMeSH
Methyl sulfate, potassium saltMeSH
Methyl sulfate, sodium saltMeSH
Chemical FormulaCH4O4S
Average Molecular Weight112.105
Monoisotopic Molecular Weight111.983029306
IUPAC Namemethoxysulfonic acid
Traditional Namemethyl sulfate
CAS Registry NumberNot Available
SMILES
COS(O)(=O)=O
InChI Identifier
InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)
InChI KeyJZMJDSHXVKJFKW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassSulfuric acid esters
Direct ParentSulfuric acid monoesters
Alternative Parents
Substituents
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.9ALOGPS
logP-0.46ChemAxon
logS-0.56ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity18.25 m³·mol⁻¹ChemAxon
Polarizability8.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+127.99630932474
DeepCCS[M-H]-125.19730932474
DeepCCS[M-2H]-161.44530932474
DeepCCS[M+Na]+136.00830932474
AllCCS[M+H]+130.932859911
AllCCS[M+H-H2O]+126.732859911
AllCCS[M+NH4]+134.832859911
AllCCS[M+Na]+135.932859911
AllCCS[M-H]-127.532859911
AllCCS[M+Na-2H]-132.332859911
AllCCS[M+HCOO]-137.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl sulfateCOS(O)(=O)=O1699.4Standard polar33892256
Methyl sulfateCOS(O)(=O)=O819.4Standard non polar33892256
Methyl sulfateCOS(O)(=O)=O963.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methyl sulfate,1TMS,isomer #1COS(=O)(=O)O[Si](C)(C)C1077.1Semi standard non polar33892256
Methyl sulfate,1TMS,isomer #1COS(=O)(=O)O[Si](C)(C)C967.1Standard non polar33892256
Methyl sulfate,1TMS,isomer #1COS(=O)(=O)O[Si](C)(C)C1622.1Standard polar33892256
Methyl sulfate,1TBDMS,isomer #1COS(=O)(=O)O[Si](C)(C)C(C)(C)C1350.0Semi standard non polar33892256
Methyl sulfate,1TBDMS,isomer #1COS(=O)(=O)O[Si](C)(C)C(C)(C)C1277.2Standard non polar33892256
Methyl sulfate,1TBDMS,isomer #1COS(=O)(=O)O[Si](C)(C)C(C)(C)C1724.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q9-9300000000-0d8bf827ce5548b30e012021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sulfate 10V, Positive-QTOFsplash10-03di-0900000000-3aa54056f15a49c4f2592015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sulfate 20V, Positive-QTOFsplash10-03di-2900000000-3f5e459183ed3d7e12162015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sulfate 40V, Positive-QTOFsplash10-03e9-6900000000-17be21459b93ebaeae7c2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sulfate 10V, Negative-QTOFsplash10-03di-1900000000-dfd7fbb9a84c70edb5742015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sulfate 20V, Negative-QTOFsplash10-03e9-6900000000-73662774d0e47986b39b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sulfate 40V, Negative-QTOFsplash10-001i-9000000000-a1a4958f7280931a404f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sulfate 10V, Positive-QTOFsplash10-01q9-9600000000-670461020e0943ef4f982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sulfate 20V, Positive-QTOFsplash10-03dl-9300000000-5aac56554fd4fba1c4d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sulfate 40V, Positive-QTOFsplash10-03di-9000000000-87cdaecfb0f31512b5f82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sulfate 10V, Negative-QTOFsplash10-03di-0900000000-a4f95861753ea7aaa4912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sulfate 20V, Negative-QTOFsplash10-03di-0900000000-a4f95861753ea7aaa4912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sulfate 40V, Negative-QTOFsplash10-03di-2900000000-da14469a455cb9b868082021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6172
KEGG Compound IDC02704
BioCyc IDCPD-545
BiGG IDNot Available
Wikipedia LinkMethyl_bisulfate
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID17760
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]