Showing metabocard for Ethylene glycol (MMDBc0057092)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-26 22:39:34 UTC
Update Date2022-08-30 22:57:22 UTC
Metabolite IDMMDBc0057092
Metabolite Identification
Common NameEthylene glycol
DescriptionPolyethylene glycol, also known as glycol or 1,2-ethanediol, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. Polyethylene glycol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Polyethylene glycol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be1f202b8>


  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:0x0000560be1f202b8>

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:0x0000560be1f202b8>


  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>
MMDBc0057092

> <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:0x0000560be1f202b8>

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:0x0000560be1f202b8>

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:0x0000560be1f202b8>

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:0x0000560be1f202b8>

[H]OCCO[H]
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INCHI for #<Metabolite:0x0000560be1f202b8>

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 Number107-21-1
SMILES
[H]OCCO[H]
InChI Identifier
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI KeyLYCAIKOWRPUZTN-UHFFFAOYSA-N