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Showing metabocard for Diglycolic acid (HMDB0251283)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:37:05 UTC
Update Date2021-09-26 23:03:12 UTC
HMDB IDHMDB0251283
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiglycolic acid
DescriptionDiglycolic acid, also known as diglycolate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on Diglycolic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diglycolic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diglycolic acid 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 HMDB0251283 (Diglycolic acid)


  Mrv0541 05041408552D          

  9  8  0  0  0  0            999 V2000
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    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
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   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
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
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3D MOL for HMDB0251283 (Diglycolic acid)

HMDB0251283
     RDKit          3D
Diglycolic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.3530   -1.9568    1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -1.0021    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -0.1022   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -0.7822    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    0.3335   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809    0.6897   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    1.0308    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    1.3318   -0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.0296    1.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    0.0711   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.7706    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -1.6948   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -0.1459   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838    1.5407   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.4274    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  6 13  1  0
  6 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0251283 (Diglycolic acid)


  Mrv0541 05041408552D          

  9  8  0  0  0  0            999 V2000
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    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
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   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
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251283

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)COCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
QEVGZEDELICMKH-UHFFFAOYSA-N

> <FORMULA>
C4H6O5

> <MOLECULAR_WEIGHT>
134.0874

> <EXACT_MASS>
134.021523302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.187245249623029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(carboxymethoxy)acetic acid

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.9194839483333331

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7450848685377465

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.958516254156073

> <JCHEM_PKA_STRONGEST_BASIC>
-4.263001950608842

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
25.1817

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diglycolic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251283 (Diglycolic acid)

HMDB0251283
     RDKit          3D
Diglycolic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.3530   -1.9568    1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -1.0021    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -0.1022   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -0.7822    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    0.3335   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809    0.6897   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    1.0308    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    1.3318   -0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.0296    1.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    0.0711   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.7706    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -1.6948   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -0.1459   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838    1.5407   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.4274    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  6 13  1  0
  6 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0251283 (Diglycolic acid)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    7    8                                                  
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0251283 (Diglycolic acid)

COMPND    HMDB0251283
HETATM    1  O1  UNL     1      -2.353  -1.957   1.177  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.953  -1.002   0.481  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.880  -0.102  -0.020  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.504  -0.782   0.160  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.369   0.334  -0.613  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.881   0.690  -1.009  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.803   1.031   0.080  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.999   1.332  -0.145  1.00  0.00           O  
HETATM    9  O5  UNL     1       1.371   1.030   1.386  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.849   0.071  -1.023  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.019  -0.771   1.133  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.143  -1.695  -0.396  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.292  -0.146  -1.656  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.784   1.541  -1.752  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.902   0.427   2.035  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5   11   12
CONECT    5    6
CONECT    6    7   13   14
CONECT    7    8    8    9
CONECT    9   15
END
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SMILES for HMDB0251283 (Diglycolic acid)

OC(=O)COCC(O)=O
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INCHI for HMDB0251283 (Diglycolic acid)

InChI=1S/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DiglycolateGenerator
2-(Carboxymethoxy)acetateGenerator
Chemical FormulaC4H6O5
Average Molecular Weight134.0874
Monoisotopic Molecular Weight134.021523302
IUPAC Name2-(carboxymethoxy)acetic acid
Traditional Namediglycolic acid
CAS Registry NumberNot Available
SMILES
OC(=O)COCC(O)=O
InChI Identifier
InChI=1S/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
InChI KeyQEVGZEDELICMKH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • 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
logP-0.64ALOGPS
logP-0.92ChemAxon
logS0.26ALOGPS
pKa (Strongest Acidic)2.96ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity25.18 m³·mol⁻¹ChemAxon
Polarizability11.19 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]+127.00230932474
DeepCCS[M-H]-124.21630932474
DeepCCS[M-2H]-160.55730932474
DeepCCS[M+Na]+135.50930932474
AllCCS[M+H]+129.932859911
AllCCS[M+H-H2O]+125.932859911
AllCCS[M+NH4]+133.732859911
AllCCS[M+Na]+134.832859911
AllCCS[M-H]-124.732859911
AllCCS[M+Na-2H]-127.532859911
AllCCS[M+HCOO]-130.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diglycolic acidOC(=O)COCC(O)=O2099.0Standard polar33892256
Diglycolic acidOC(=O)COCC(O)=O1148.5Standard non polar33892256
Diglycolic acidOC(=O)COCC(O)=O1230.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diglycolic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4u-9000000000-aebfb3ab50fe344ef6d32021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diglycolic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diglycolic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diglycolic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diglycolic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diglycolic acid 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 - Diglycolic acid 10V, Positive-QTOFsplash10-000i-0900000000-9ede672efa3214bdd1632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diglycolic acid 20V, Positive-QTOFsplash10-000i-2900000000-b5a4bc779cdaa2e4b86f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diglycolic acid 40V, Positive-QTOFsplash10-0006-9000000000-2440ba59d912393c744a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diglycolic acid 10V, Negative-QTOFsplash10-001i-0900000000-bcdaf2f51c57910695a12016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diglycolic acid 20V, Negative-QTOFsplash10-001i-3900000000-e763cb40753dd2e4968c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diglycolic acid 40V, Negative-QTOFsplash10-00xr-9200000000-9eb251582c11fd7f34de2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diglycolic acid 10V, Positive-QTOFsplash10-0006-9100000000-603f5392343bfa95a7b82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diglycolic acid 20V, Positive-QTOFsplash10-052f-9000000000-fc1c5b90299ae5faa0bc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diglycolic acid 40V, Positive-QTOFsplash10-0007-9000000000-426fb94d6c728ea401242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diglycolic acid 10V, Negative-QTOFsplash10-0019-9400000000-0230ea8d3caca64c57f82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diglycolic acid 20V, Negative-QTOFsplash10-0a4u-9100000000-d5deff29b17bc38877c52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diglycolic acid 40V, Negative-QTOFsplash10-0006-9000000000-f000a0f36abde7097a9a2021-10-12Wishart 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 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 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 ID7797
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiglycolic acid
METLIN IDNot Available
PubChem Compound8088
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 ]