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Showing metabocard for DI(Hydroxyethyl)ether (HMDB0251245)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:34:37 UTC
Update Date2021-09-26 23:03:07 UTC
HMDB IDHMDB0251245
Secondary Accession NumbersNone
Metabolite Identification
Common NameDI(Hydroxyethyl)ether
Descriptiondiethylene glycol, also known as 2,2'-oxydiethanol or 2-hydroxyethyl ether, belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review a significant number of articles have been published on diethylene glycol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Di(hydroxyethyl)ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically DI(Hydroxyethyl)ether 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251245 (DI(Hydroxyethyl)ether)


  Mrv0541 02241205512D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0251245 (DI(Hydroxyethyl)ether)

HMDB0251245
     RDKit          3D
DI(Hydroxyethyl)ether
 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.0921    0.9170   -0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -0.1217   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    0.0089    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -1.0422   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.0495    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    0.1519    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.3375   -1.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    1.7359   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -0.0149   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -1.0800   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900    0.1001    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    0.9392   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -1.9743    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -1.1022    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    0.0259    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    1.0613    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    1.1071   -1.2667 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  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0251245 (DI(Hydroxyethyl)ether)


  Mrv0541 02241205512D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251245

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

> <INCHI_KEY>
MTHSVFCYNBDYFN-UHFFFAOYSA-N

> <FORMULA>
C4H10O3

> <MOLECULAR_WEIGHT>
106.1204

> <EXACT_MASS>
106.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.227582756107395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-hydroxyethoxy)ethan-1-ol

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-1.2556545890000002

> <ALOGPS_LOGS>
0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422441791175238

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.820125775308025

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458064657768437

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
25.597099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylene glycol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251245 (DI(Hydroxyethyl)ether)

HMDB0251245
     RDKit          3D
DI(Hydroxyethyl)ether
 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.0921    0.9170   -0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -0.1217   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    0.0089    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -1.0422   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.0495    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    0.1519    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.3375   -1.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    1.7359   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -0.0149   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -1.0800   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900    0.1001    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    0.9392   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -1.9743    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -1.1022    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    0.0259    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    1.0613    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    1.1071   -1.2667 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  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0251245 (DI(Hydroxyethyl)ether)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.287   2.667   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0251245 (DI(Hydroxyethyl)ether)

COMPND    HMDB0251245
HETATM    1  O1  UNL     1      -3.092   0.917  -0.349  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.217  -0.122  -0.656  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.908   0.009   0.103  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.086  -1.042  -0.240  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.129  -1.049   0.372  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.983   0.152   0.110  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.279   0.337  -1.226  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.831   1.736  -0.865  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.967  -0.015  -1.738  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.721  -1.080  -0.452  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.090   0.100   1.188  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.419   0.939  -0.298  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.662  -1.974   0.098  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.964  -1.102   1.474  1.00  0.00           H  
HETATM   15  H8  UNL     1       2.924   0.026   0.681  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.470   1.061   0.487  1.00  0.00           H  
HETATM   17  H10 UNL     1       2.921   1.107  -1.267  1.00  0.00           H  
CONECT    1    2    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7   17
END
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SMILES for HMDB0251245 (DI(Hydroxyethyl)ether)

OCCOCCO
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INCHI for HMDB0251245 (DI(Hydroxyethyl)ether)

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,5-Dihydroxy-3-oxapentaneChEBI
2,2'-Dihydroxydiethyl etherChEBI
2,2'-OxybisethanolChEBI
2,2'-OxydiethanolChEBI
2-(2-Hydroxyethoxy)ethanolChEBI
2-Hydroxyethyl etherChEBI
beta,Beta'-dihydroxydiethyl etherChEBI
Bis(2-hydroxyethyl) etherChEBI
Bis(beta-hydroxyethyl) etherChEBI
DI(hydroxyethyl)etherChEBI
DiethylenglykolChEBI
b,Beta'-dihydroxydiethyl etherGenerator
Β,beta'-dihydroxydiethyl etherGenerator
Bis(b-hydroxyethyl) etherGenerator
Bis(β-hydroxyethyl) etherGenerator
Chemical FormulaC4H10O3
Average Molecular Weight106.1204
Monoisotopic Molecular Weight106.062994186
IUPAC Name2-(2-hydroxyethoxy)ethan-1-ol
Traditional Namediethylene glycol
CAS Registry NumberNot Available
SMILES
OCCOCCO
InChI Identifier
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
InChI KeyMTHSVFCYNBDYFN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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-1.2ALOGPS
logP-1.3ChemAxon
logS0.98ALOGPS
pKa (Strongest Acidic)14.82ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity25.6 m³·mol⁻¹ChemAxon
Polarizability11.23 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]+130.35530932474
DeepCCS[M-H]-127.58430932474
DeepCCS[M-2H]-164.08230932474
DeepCCS[M+Na]+138.63930932474
AllCCS[M+H]+126.232859911
AllCCS[M+H-H2O]+122.032859911
AllCCS[M+NH4]+130.132859911
AllCCS[M+Na]+131.332859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-131.132859911
AllCCS[M+HCOO]-135.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DI(Hydroxyethyl)etherOCCOCCO1880.7Standard polar33892256
DI(Hydroxyethyl)etherOCCOCCO965.9Standard non polar33892256
DI(Hydroxyethyl)etherOCCOCCO974.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - DI(Hydroxyethyl)ether GC-MS (2 TMS)splash10-014i-2900000000-20469893207d8e7e95662014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DI(Hydroxyethyl)ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9000000000-eac18a7d79e4519280672021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DI(Hydroxyethyl)ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DI(Hydroxyethyl)ether GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DI(Hydroxyethyl)ether GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DI(Hydroxyethyl)ether GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DI(Hydroxyethyl)ether GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DI(Hydroxyethyl)ether 10V, Positive-QTOFsplash10-0a4i-1900000000-f21cb7a66d4311dd87d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DI(Hydroxyethyl)ether 20V, Positive-QTOFsplash10-0a4i-8900000000-c039f458ffce0cb385f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DI(Hydroxyethyl)ether 40V, Positive-QTOFsplash10-0002-9000000000-3b4d0c1e97eeb8748f202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DI(Hydroxyethyl)ether 10V, Negative-QTOFsplash10-0a4i-2900000000-53975041fa7b364e20932016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DI(Hydroxyethyl)ether 20V, Negative-QTOFsplash10-0a4i-7900000000-03e204fde032ce979b552016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DI(Hydroxyethyl)ether 40V, Negative-QTOFsplash10-01ox-9000000000-6f2e25b9b61ad883fcfa2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DI(Hydroxyethyl)ether 10V, Positive-QTOFsplash10-0002-9000000000-2051ad9a34ec4407a6b22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DI(Hydroxyethyl)ether 20V, Positive-QTOFsplash10-0002-9000000000-41695fce0986fc73dcda2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DI(Hydroxyethyl)ether 40V, Positive-QTOFsplash10-0002-9000000000-74a69fca33e386d77f3a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DI(Hydroxyethyl)ether 10V, Negative-QTOFsplash10-0bti-9300000000-b5d27614e1969813aea62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DI(Hydroxyethyl)ether 20V, Negative-QTOFsplash10-06ri-9000000000-7a9a230925ccf5464ffb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DI(Hydroxyethyl)ether 40V, Negative-QTOFsplash10-0a4i-9000000000-751c810ced394961db302021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 1000 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 NMR13C NMR Spectrum (1D, 200 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 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 NMR13C NMR Spectrum (1D, 600 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, 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 NMR1H NMR Spectrum (1D, 800 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 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 ID13835180
KEGG Compound IDC14689
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiethylene glycol
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID46807
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1234831
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 ]