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Showing metabocard for Polyethylene glycol (HMDB0037790)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 23:03:00 UTC
Update Date2023-02-21 17:26:04 UTC
HMDB IDHMDB0037790
Secondary Accession Numbers
  • HMDB0240255
  • HMDB0240256
  • HMDB37790
Metabolite Identification
Common NamePolyethylene glycol
DescriptionPolyethylene glycol (PEG) is a polyether compound with many applications from industrial manufacturing to medicine. PEG is also known as polyethylene oxide (PEO) or polyoxyethylene (POE), depending on its molecular weight. PEG, PEO, or POE refers to an oligomer or polymer of ethylene oxide. Polyethylene glycol is produced by the interaction of ethylene oxide with water, ethylene glycol, or ethylene glycol oligomers. PEG is the basis of a number of laxatives (e.g. macrogol-containing products such as Movicol and polyethylene glycol 3350, or SoftLax, MiraLAX, or GlycoLax). Whole bowel irrigation with polyethylene glycol and added electrolytes is used for bowel preparation before surgery or colonoscopy. PEG is used as an excipient in many pharmaceutical products. Lower-molecular-weight variants are used as solvents in oral liquids and soft capsules, whereas solid variants are used as ointment bases, tablet binders, film coatings, and lubricants (Wikipedia ). It has been shown that polyethylene glycol can improve healing of spinal injuries in dogs. Earlier findings that polyethylene glycol can aid in nerve repair came from the University of Texas (Krause and Bittner). Polyethylene glycol is commonly used to fuse B-cells with myeloma cells in monoclonal antibody production. PEG has recently been proven to give better results in constipation patients than tegaserod. Since PEG is a flexible, water-soluble polymer, it can be used to create very high osmotic pressures (tens of atmospheres). It also is unlikely to have specific interactions with biological chemicals. These properties make PEG one of the most useful molecules for applying osmotic pressure in biochemistry experiments, particularly when using the osmotic stress technique. Polyethylene glycol has been shown to exhibit excitant, anesthetic, radical scavenger, anti-microbial, and laxative functions (PMID: 10726226 , 9485637 , 11179847 , 19089178 , 20011352 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037790 (Polyethylene glycol)

  Mrv1652305271900262D          

  6  5  0  0  0  0            999 V2000
   12.6438   -8.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583   -8.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0727   -8.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7872   -8.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5018   -8.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2162   -8.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  3   2   3   4
M  SDI   1  4   13.0010   -8.8814   13.0010   -7.6439
M  SDI   1  4   15.1445   -7.6439   15.1445   -8.8814
M  SBL   1  2   1   4
M  SMT   1 n
M  END
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3D MOL for HMDB0037790 (Polyethylene glycol)

HMDB0037790
     RDKit          3D
Polyethylene glycol
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.0833    1.0040    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -0.1467   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -0.5041    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703    0.6114   -0.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    0.7865    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    0.2048   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -0.9390   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058   -1.3651   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -0.6997    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    1.0480    0.6448 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
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
M  END
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3D SDF for HMDB0037790 (Polyethylene glycol)

  Mrv1652305271900262D          

  6  5  0  0  0  0            999 V2000
   12.6438   -8.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583   -8.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0727   -8.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7872   -8.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5018   -8.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2162   -8.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  3   2   3   4
M  SDI   1  4   13.0010   -8.8814   13.0010   -7.6439
M  SDI   1  4   15.1445   -7.6439   15.1445   -8.8814
M  SBL   1  2   1   4
M  SMT   1 n
M  END
> <DATABASE_ID>
HMDB0037790

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]OCCO[H]

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

> <INCHI_KEY>
LYCAIKOWRPUZTN-UHFFFAOYSA-N

> <FORMULA>
C2H6O2

> <MOLECULAR_WEIGHT>
62.0678

> <EXACT_MASS>
62.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-1.53

> <ALOGPS_LOGS>
1.18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e+02 g/l

$$$$
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3D-SDF for HMDB0037790 (Polyethylene glycol)

HMDB0037790
     RDKit          3D
Polyethylene glycol
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.0833    1.0040    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -0.1467   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -0.5041    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703    0.6114   -0.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    0.7865    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    0.2048   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -0.9390   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058   -1.3651   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -0.6997    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    1.0480    0.6448 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
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
M  END
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PDB for HMDB0037790 (Polyethylene glycol)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  H   UNK     0      23.602 -15.809   0.000  0.00  0.00           H+0
HETATM    2  O     n     1      24.935 -15.039   0.000  0.00  0.00           O+0
HETATM    3  C     n     1      26.269 -15.809   0.000  0.00  0.00           C+0
HETATM    4  C     n     1      27.603 -15.039   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      28.937 -15.809   0.000  0.00  0.00           O+0
HETATM    6  H   UNK     0      30.270 -15.039   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0037790 (Polyethylene glycol)

COMPND    HMDB0037790
HETATM    1  O1  UNL     1      -1.083   1.004   0.241  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.721  -0.147  -0.494  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.660  -0.504   0.047  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.470   0.611  -0.214  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.622   0.786   1.013  1.00  0.00           H  
HETATM    6  H2  UNL     1      -0.633   0.205  -1.557  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.450  -0.939  -0.364  1.00  0.00           H  
HETATM    8  H4  UNL     1       1.106  -1.365  -0.447  1.00  0.00           H  
HETATM    9  H5  UNL     1       0.556  -0.700   1.131  1.00  0.00           H  
HETATM   10  H6  UNL     1       1.717   1.048   0.645  1.00  0.00           H  
CONECT    1    2    5
CONECT    2    3    6    7
CONECT    3    4    8    9
CONECT    4   10
END
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SMILES for HMDB0037790 (Polyethylene glycol)

[H]OCCO[H]
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INCHI for HMDB0037790 (Polyethylene glycol)

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC2H6O2
Average Molecular Weight62.0678
Monoisotopic Molecular Weight62.036779436
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number25322-68-3
SMILES
[H]OCCO[H]
InChI Identifier
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI KeyLYCAIKOWRPUZTN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct Parent1,2-diols
Alternative Parents
Substituents
  • 1,2-diol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point4 - 10 °CNot Available
Boiling Point197.00 to 198.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-1.688 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.84 g/LALOGPS
logP-1.5ALOGPS
logS1.18ALOGPS
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009379
KNApSAcK IDC00007409
Chemspider ID13835235
KEGG Compound IDC15588
BioCyc IDGLYCOL
BiGG IDNot Available
Wikipedia LinkEthylene_Glycol
METLIN IDNot Available
PubChem Compound174
PDB IDEDO
ChEBI ID30742
Food Biomarker OntologyNot Available
VMH ID12ETHD
MarkerDB IDNot Available
Good Scents IDrw1246181
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References