Showing metabocard for 1,2-Ethanediol (MMDBc0049792)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:42:43 UTC
Update Date2025-01-16 05:20:49 UTC
Metabolite IDMMDBc0049792
Metabolite Identification
Common Name1,2-Ethanediol
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923402ea68>


  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 #<Metabolite:0x00007f923402ea68>

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 #<Metabolite:0x00007f923402ea68>


  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>
MMDBc0049792

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f923402ea68>

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 #<Metabolite:0x00007f923402ea68>

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 #<Metabolite:0x00007f923402ea68>

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 #<Metabolite:0x00007f923402ea68>

[H]OCCO[H]
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INCHI for #<Metabolite:0x00007f923402ea68>

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
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Synonyms
ValueSource
1,2-DihydroxyethaneChEBI
1,2-EthanediolChEBI
2-HydroxyethanolChEBI
EthanediolChEBI
GlycolChEBI
HO-CH2-CH2-OHChEBI
Monoethylene glycolChEBI
1,2 EthanediolHMDB
Glycol, monoethyleneHMDB
2 HydroxyethanolHMDB
Glycol, ethyleneHMDB
Poly(ethylene glycol)HMDB
Polyethylene oxideHMDB
Poly(ethylene oxide)HMDB
PolyoxyethyleneHMDB
Poly(oxyethylene)HMDB
PEGHMDB
PEOHMDB
POEHMDB
AlkoxHMDB
CarbowaxHMDB
Carbowax sentryHMDB
MacrogolHMDB
MiraLaxHMDB
Α,ω-hydroxypoly(ethylene oxide)HMDB
Α-hydro-ω-hydroxypoly(oxy-1,2-ethanediyl)HMDB
Α-hydro-ω-hydroxypoly(oxyethylene)HMDB
alpha,Omega-hydroxypoly(ethylene oxide)HMDB
alpha-Hydro-omega-hydroxypoly(oxy-1,2-ethanediyl)HMDB
alpha-Hydro-omega-hydroxypoly(oxyethylene)HMDB
Ethylene glycol homopolymerHMDB
Ethylene glycol polymerHMDB
Ethylene oxide polymerHMDB
Ethylene polyoxideHMDB
Ethylene glycolHMDB
Polyethylene glycolHMDB
Molecular FormulaC2H6O2
Average Mass62.0678
Monoisotopic Mass62.036779436
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H]OCCO[H]
InChI Identifier
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI KeyLYCAIKOWRPUZTN-UHFFFAOYSA-N