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Showing metabocard for Ethylene (HMDB0029594)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:20 UTC
Update Date2022-03-07 02:52:13 UTC
HMDB IDHMDB0029594
Secondary Accession Numbers
  • HMDB29594
Metabolite Identification
Common NameEthylene
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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029594 (Ethylene)

  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 HMDB0029594 (Ethylene)

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 HMDB0029594 (Ethylene)

  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>
HMDB0029594

> <DATABASE_NAME>
hmdb

> <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 HMDB0029594 (Ethylene)

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 HMDB0029594 (Ethylene)

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 HMDB0029594 (Ethylene)

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 HMDB0029594 (Ethylene)

C=C
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INCHI for HMDB0029594 (Ethylene)

InChI=1S/C2H4/c1-2/h1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC2H4
Average Molecular Weight28.0532
Monoisotopic Molecular Weight28.031300128
IUPAC Nameethene
Traditional Nameethylene
CAS Registry Number74-85-1
SMILES
C=C
InChI Identifier
InChI=1S/C2H4/c1-2/h1-2H2
InChI KeyVGGSQFUCUMXWEO-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-169 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.13 mg/mL at 25 °CNot Available
LogP1.13Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000754
KNApSAcK IDC00000175
Chemspider ID6085
KEGG Compound IDC19503
BioCyc IDETHYLENE-CMPD
BiGG IDNot Available
Wikipedia LinkPolyethylene
METLIN IDNot Available
PubChem Compound6325
PDB IDNot Available
ChEBI ID18153
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1246211
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .