Showing metabocard for ethene (MMDBc0054478)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:14:36 UTC
Update Date2022-08-27 06:00:21 UTC
Metabolite IDMMDBc0054478
Metabolite Identification
Common Nameethene
DescriptionEthylene, also known as aethen or CH2=ch2, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Ethylene exists in all living organisms, ranging from bacteria to humans. In humans, ethylene is involved in the cyclophosphamide action pathway. Ethylene has been detected, but not quantified in, several different foods, such as saskatoon berries (Amelanchier alnifolia), lupines (Lupinus), quinces (Cydonia oblonga), german camomiles (Matricaria recutita), and hyacinth beans (Lablab purpureus). This could make ethylene a potential biomarker for the consumption of these foods. Ethylene 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 Ethylene.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1241823250>


  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:0x00007f1241823250>

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:0x00007f1241823250>


  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:0x00007f1241823250>

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:0x00007f1241823250>

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:0x00007f1241823250>

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:0x00007f1241823250>

C=C
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INCHI for #<Metabolite:0x00007f1241823250>

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