Showing metabocard for ethene (MMDBc0054478)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:14:36 UTC
Update Date2025-01-16 00:33:37 UTC
Metabolite IDMMDBc0054478
Metabolite Identification
Common Nameethene
DescriptionPolyethylene (m w 2,000-21,000) is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9252eebe70>


  Mrv1652309042000362D          

  2  1  0  0  0  0            999 V2000
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9252eebe70>

HMDB0029594
     RDKit          3D
Ethylene
  6  5  0  0  0  0  0  0  0  0999 V2000
    0.4684    0.0773    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778   -0.0793   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -0.7439    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    1.0203    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.7469   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -1.0213   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9252eebe70>


  Mrv1652309042000362D          

  2  1  0  0  0  0            999 V2000
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054478

> <DATABASE_NAME>
MIME

> <SMILES>
C=C

> <INCHI_IDENTIFIER>
InChI=1S/C2H4/c1-2/h1-2H2

> <INCHI_KEY>
VGGSQFUCUMXWEO-UHFFFAOYSA-N

> <FORMULA>
C2H4

> <MOLECULAR_WEIGHT>
28.0532

> <EXACT_MASS>
28.031300128

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
3.595188125524394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethene

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.1068089166666666

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
9.9758

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f9252eebe70>

HMDB0029594
     RDKit          3D
Ethylene
  6  5  0  0  0  0  0  0  0  0999 V2000
    0.4684    0.0773    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778   -0.0793   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -0.7439    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    1.0203    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.7469   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -1.0213   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
M  END
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PDB for #<Metabolite:0x00007f9252eebe70>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for #<Metabolite:0x00007f9252eebe70>

COMPND    HMDB0029594
HETATM    1  C1  UNL     1       0.468   0.077   0.449  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.478  -0.079  -0.457  1.00  0.00           C  
HETATM    3  H1  UNL     1       0.685  -0.744   1.127  1.00  0.00           H  
HETATM    4  H2  UNL     1       1.006   1.020   0.494  1.00  0.00           H  
HETATM    5  H3  UNL     1      -0.682   0.747  -1.125  1.00  0.00           H  
HETATM    6  H4  UNL     1      -1.000  -1.021  -0.487  1.00  0.00           H  
CONECT    1    2    2    3    4
CONECT    2    5    6
END
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SMILES for #<Metabolite:0x00007f9252eebe70>

C=C
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INCHI for #<Metabolite:0x00007f9252eebe70>

InChI=1S/C2H4/c1-2/h1-2H2
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Synonyms
ValueSource
AethenChEBI
AethylenChEBI
CH2=ch2ChEBI
H2C=ch2ChEBI
R-1150ChEBI
EthyleneChEBI
AceteneHMDB
AthylenHMDB
Bicarburretted hydrogenHMDB
ElaylHMDB
EtheneHMDB, MeSH
Ethene (9ci)HMDB
Ethene, 9ciHMDB
Ethylene (8ci)HMDB
Ethylene, compressedHMDB
Ethylene, pureHMDB
Ethylene-CMPDHMDB
EtilenoHMDB
Liquid ethyeneHMDB
Liquid ethyleneHMDB
Olefiant gasHMDB
PlastiporeHMDB
Polyethylene as med mol. wt.HMDB
Molecular FormulaC2H4
Average Mass28.0532
Monoisotopic Mass28.031300128
IUPAC Nameethene
Traditional Nameethylene
CAS Registry NumberNot Available
SMILES
C=C
InChI Identifier
InChI=1S/C2H4/c1-2/h1-2H2
InChI KeyVGGSQFUCUMXWEO-UHFFFAOYSA-N