Hmdb loader
Survey

Showing metabocard for Diethyl sulfate (HMDB0251240)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:34:18 UTC
Update Date2021-09-26 23:03:07 UTC
HMDB IDHMDB0251240
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiethyl sulfate
DescriptionDiethyl sulfate, also known as DES, belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group). Based on a literature review a significant number of articles have been published on Diethyl sulfate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diethyl sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diethyl 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 HMDB0251240 (Diethyl sulfate)


  Mrv1572004191601082D          

  9  8  0  0  0  0            999 V2000
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   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
    0.8250    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251240 (Diethyl sulfate)

HMDB0251240
     RDKit          3D
Diethyl sulfate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.3406   -1.0492   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    0.1156   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -0.0281    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    0.2880   -0.3939 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.7384   -0.9742   -0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    1.2607   -1.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.9108    0.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.0546    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -0.2570    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -0.8013    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613   -1.3548   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -1.9267    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    1.0514   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    0.1837   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    1.8907    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797    1.3310   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011   -0.0269    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -0.7555   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -0.9127    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
M  END
Download

3D SDF for HMDB0251240 (Diethyl sulfate)


  Mrv1572004191601082D          

  9  8  0  0  0  0            999 V2000
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   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
    0.8250    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251240

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOS(=O)(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
DENRZWYUOJLTMF-UHFFFAOYSA-N

> <FORMULA>
C4H10O4S

> <MOLECULAR_WEIGHT>
154.18

> <EXACT_MASS>
154.029979976

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.704360031628479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl sulfate

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.6279853313333332

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
32.232600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251240 (Diethyl sulfate)

HMDB0251240
     RDKit          3D
Diethyl sulfate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.3406   -1.0492   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    0.1156   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -0.0281    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    0.2880   -0.3939 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.7384   -0.9742   -0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    1.2607   -1.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.9108    0.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.0546    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -0.2570    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -0.8013    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613   -1.3548   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -1.9267    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    1.0514   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    0.1837   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    1.8907    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797    1.3310   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011   -0.0269    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -0.7555   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -0.9127    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
M  END
Download

PDB for HMDB0251240 (Diethyl sulfate)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.540  -0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    9                                                            
CONECT    6    9                                                            
CONECT    7    3    9                                                       
CONECT    8    4    9                                                       
CONECT    9    5    6    7    8                                             
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0251240 (Diethyl sulfate)

COMPND    HMDB0251240
HETATM    1  C1  UNL     1      -3.341  -1.049  -0.087  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.418   0.116  -0.429  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.310  -0.028   0.378  1.00  0.00           O  
HETATM    4  S1  UNL     1       0.134   0.288  -0.394  1.00  0.00           S  
HETATM    5  O2  UNL     1       0.738  -0.974  -0.953  1.00  0.00           O  
HETATM    6  O3  UNL     1       0.005   1.261  -1.517  1.00  0.00           O  
HETATM    7  O4  UNL     1       1.181   0.911   0.779  1.00  0.00           O  
HETATM    8  C3  UNL     1       2.440   1.055   0.207  1.00  0.00           C  
HETATM    9  C4  UNL     1       3.168  -0.257   0.368  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.972  -0.801   0.804  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.961  -1.355  -0.938  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.720  -1.927   0.224  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.938   1.051  -0.102  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.202   0.184  -1.504  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.938   1.891   0.716  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.280   1.331  -0.844  1.00  0.00           H  
HETATM   17  H8  UNL     1       4.201  -0.027   0.699  1.00  0.00           H  
HETATM   18  H9  UNL     1       3.130  -0.756  -0.627  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.647  -0.913   1.104  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7    8
CONECT    8    9   15   16
CONECT    9   17   18   19
END
Download

SMILES for HMDB0251240 (Diethyl sulfate)

CCOS(=O)(=O)OCC
Download

INCHI for HMDB0251240 (Diethyl sulfate)

InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DESKegg
Diethyl sulfuric acidGenerator
Diethyl sulphateGenerator
Diethyl sulphuric acidGenerator
Diethyl sulfate, tin saltMeSH
DiethylsulfateMeSH
Ethyl sulfateMeSH
Chemical FormulaC4H10O4S
Average Molecular Weight154.18
Monoisotopic Molecular Weight154.029979976
IUPAC Namediethyl sulfate
Traditional Namediethyl sulfate
CAS Registry NumberNot Available
SMILES
CCOS(=O)(=O)OCC
InChI Identifier
InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3
InChI KeyDENRZWYUOJLTMF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassSulfuric acid esters
Direct ParentSulfuric acid diesters
Alternative Parents
Substituents
  • Sulfuric acid diester
  • Alkyl sulfate
  • 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-0.29ALOGPS
logP0.63ChemAxon
logS-0.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.23 m³·mol⁻¹ChemAxon
Polarizability14.7 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]+133.33630932474
DeepCCS[M-H]-131.41830932474
DeepCCS[M-2H]-167.63130932474
DeepCCS[M+Na]+142.24830932474
AllCCS[M+H]+136.432859911
AllCCS[M+H-H2O]+132.432859911
AllCCS[M+NH4]+140.132859911
AllCCS[M+Na]+141.232859911
AllCCS[M-H]-132.332859911
AllCCS[M+Na-2H]-135.232859911
AllCCS[M+HCOO]-138.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diethyl sulfateCCOS(=O)(=O)OCC1585.1Standard polar33892256
Diethyl sulfateCCOS(=O)(=O)OCC961.9Standard non polar33892256
Diethyl sulfateCCOS(=O)(=O)OCC998.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fba-9600000000-eb4a5bbf1d7e98631f3b2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl 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 - Diethyl sulfate 10V, Positive-QTOFsplash10-0a4i-0900000000-bf972067adf7bc65d87b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfate 20V, Positive-QTOFsplash10-0a4i-4900000000-3c0bba0b5f68010de82b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfate 40V, Positive-QTOFsplash10-003r-9500000000-b7182e4c585024a3786f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfate 10V, Negative-QTOFsplash10-0udi-0900000000-d8a16045d534ada30ec02016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfate 20V, Negative-QTOFsplash10-0udj-5900000000-128b7222f233f649378d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfate 40V, Negative-QTOFsplash10-03di-9100000000-9e221bcf6b4a07313de62016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfate 10V, Positive-QTOFsplash10-003r-9500000000-68164ae5d13b6377d2e72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfate 20V, Positive-QTOFsplash10-0a6s-6900000000-af24571640c898d860832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfate 40V, Positive-QTOFsplash10-03di-9100000000-c6a8bf08e87637617f8c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfate 10V, Negative-QTOFsplash10-0udi-0900000000-99568b09c4dcb7e7044f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfate 20V, Negative-QTOFsplash10-0uk9-1900000000-b97f911b4d83c54bd1ca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl sulfate 40V, Negative-QTOFsplash10-0002-9000000000-b427a7756f10c58e23532021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID5931
KEGG Compound IDC14706
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiethyl sulfate
METLIN IDNot Available
PubChem Compound6163
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1237771
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 ]