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Showing metabocard for 2-Methoxyethyl acetate (HMDB0245204)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:17:53 UTC
Update Date2021-09-26 22:53:32 UTC
HMDB IDHMDB0245204
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methoxyethyl acetate
Description2-Methoxyethyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review a small amount of articles have been published on 2-Methoxyethyl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methoxyethyl acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methoxyethyl acetate 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 HMDB0245204 (2-Methoxyethyl acetate)


  Mrv1533004241509372D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   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
    5.3329    0.6039    0.0000 C   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  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for HMDB0245204 (2-Methoxyethyl acetate)

HMDB0245204
     RDKit          3D
2-Methoxyethyl acetate
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.7389    0.5203   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -0.2737   -0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.5794    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -1.4325    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -0.8299   -0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    0.3617    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    0.9218   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    0.9738    1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    1.4437   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -0.0136    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    0.7058   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    0.3323    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -1.1884    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -1.6244    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -2.4078   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318    0.2958   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    0.8627   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    1.9319   -0.3687 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
  6  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
M  END
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3D SDF for HMDB0245204 (2-Methoxyethyl acetate)


  Mrv1533004241509372D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   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
    5.3329    0.6039    0.0000 C   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  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245204

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-5(6)8-4-3-7-2/h3-4H2,1-2H3

> <INCHI_KEY>
XLLIQLLCWZCATF-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.132

> <EXACT_MASS>
118.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.338851248377456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxyethyl acetate

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.12442716666666649

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.116430361243312

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
28.4563

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxyethyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245204 (2-Methoxyethyl acetate)

HMDB0245204
     RDKit          3D
2-Methoxyethyl acetate
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.7389    0.5203   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -0.2737   -0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.5794    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -1.4325    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -0.8299   -0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    0.3617    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    0.9218   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    0.9738    1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    1.4437   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -0.0136    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    0.7058   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    0.3323    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -1.1884    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -1.6244    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -2.4078   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318    0.2958   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    0.8627   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    1.9319   -0.3687 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
  6  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
M  END
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PDB for HMDB0245204 (2-Methoxyethyl acetate)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.621   3.437   0.000  0.00  0.00           O+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
HETATM    8  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0245204 (2-Methoxyethyl acetate)

COMPND    HMDB0245204
HETATM    1  C1  UNL     1       2.739   0.520  -0.548  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.596  -0.274  -0.759  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.091  -0.579   0.491  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.146  -1.432   0.434  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.204  -0.830  -0.260  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.774   0.362   0.103  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.904   0.922  -0.710  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.341   0.974   1.117  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.460   1.444  -0.001  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.464  -0.014   0.130  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.272   0.706  -1.479  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.919   0.332   1.084  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.872  -1.188   1.018  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.447  -1.624   1.499  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.089  -2.408  -0.038  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.832   0.296  -0.567  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.684   0.863  -1.793  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.171   1.932  -0.369  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   16   17   18
END
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SMILES for HMDB0245204 (2-Methoxyethyl acetate)

COCCOC(C)=O
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INCHI for HMDB0245204 (2-Methoxyethyl acetate)

InChI=1S/C5H10O3/c1-5(6)8-4-3-7-2/h3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methoxyethyl acetic acidGenerator
2-Methoxyethanol acetateHMDB
Ethylene glycol monomethyl ether acetateHMDB
Chemical FormulaC5H10O3
Average Molecular Weight118.132
Monoisotopic Molecular Weight118.062994182
IUPAC Name2-methoxyethyl acetate
Traditional Name2-methoxyethyl acetate
CAS Registry NumberNot Available
SMILES
COCCOC(C)=O
InChI Identifier
InChI=1S/C5H10O3/c1-5(6)8-4-3-7-2/h3-4H2,1-2H3
InChI KeyXLLIQLLCWZCATF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP0.19ALOGPS
logP-0.12ChemAxon
logS-0.06ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity28.46 m³·mol⁻¹ChemAxon
Polarizability12.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+133.05430932474
DeepCCS[M-H]-131.15530932474
DeepCCS[M-2H]-167.0330932474
DeepCCS[M+Na]+141.43730932474
AllCCS[M+H]+128.632859911
AllCCS[M+H-H2O]+124.432859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.632859911
AllCCS[M-H]-128.232859911
AllCCS[M+Na-2H]-131.732859911
AllCCS[M+HCOO]-135.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methoxyethyl acetateCOCCOC(C)=O1324.7Standard polar33892256
2-Methoxyethyl acetateCOCCOC(C)=O783.3Standard non polar33892256
2-Methoxyethyl acetateCOCCOC(C)=O855.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxyethyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9000000000-4c16a338813c969ee3292021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxyethyl acetate 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 - 2-Methoxyethyl acetate 10V, Positive-QTOFsplash10-014i-9800000000-74152a8ebfdf82d03ad62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethyl acetate 20V, Positive-QTOFsplash10-0aor-9200000000-934ffd2da0f80e8affe32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethyl acetate 40V, Positive-QTOFsplash10-052f-9000000000-56e398dcc6fac23b4b1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethyl acetate 10V, Negative-QTOFsplash10-0aor-9400000000-055cd066d26aada6dc0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethyl acetate 20V, Negative-QTOFsplash10-0aor-9200000000-2e6c336221686126ac462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-e9b7c6bfa49e9c126bae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethyl acetate 10V, Positive-QTOFsplash10-0a4i-9000000000-b78b8ac9cac40ff2dc6a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethyl acetate 20V, Positive-QTOFsplash10-052f-9000000000-082db7396d31c6d5af722021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-275a11b0ddb9c745e6b22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethyl acetate 10V, Negative-QTOFsplash10-0a4i-9000000000-0dfcaf32524cd9b9524b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyethyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-8dc97f621de1cc9e2c112021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID13864773
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8054
PDB IDNot Available
ChEBI IDNot Available
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 ]