Hmdb loader

Showing metabocard for Ethylene (HMDB0029594)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
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
Data?1582753439
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
Download

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
Download

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

$$$$
Download

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
Download

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
Download

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
Download

SMILES for HMDB0029594 (Ethylene)

C=C
Download

INCHI for HMDB0029594 (Ethylene)

InChI=1S/C2H4/c1-2/h1-2H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
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
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
PropertyValueSource
Water Solubility3.25 g/LALOGPS
logP0.9ALOGPS
logP1.11ChemAxon
logS-0.94ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.98 m³·mol⁻¹ChemAxon
Polarizability3.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+115.22730932474
DeepCCS[M-H]-113.36730932474
DeepCCS[M-2H]-148.69130932474
DeepCCS[M+Na]+122.70830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.65 minutes32390414
Predicted by Siyang on May 30, 202211.4324 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.5 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid227.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1277.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid523.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid214.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid387.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid215.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid361.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid532.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)371.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid878.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid272.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid974.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid346.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid394.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate671.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA449.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water208.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EthyleneC=C312.2Standard polar33892256
EthyleneC=C177.5Standard non polar33892256
EthyleneC=C180.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethylene GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-f095b191b861b91b1edd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-9000000000-eacac6164c6e518f24f12015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene 10V, Positive-QTOFsplash10-004i-9000000000-6a5dcb252ffd01ad3f352015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene 20V, Positive-QTOFsplash10-004i-9000000000-6a5dcb252ffd01ad3f352015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene 40V, Positive-QTOFsplash10-004i-9000000000-6a5dcb252ffd01ad3f352015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene 10V, Negative-QTOFsplash10-004i-9000000000-fb5a9d1ef2758534fef62015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene 20V, Negative-QTOFsplash10-004i-9000000000-fb5a9d1ef2758534fef62015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene 40V, Negative-QTOFsplash10-004i-9000000000-fb5a9d1ef2758534fef62015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene 10V, Negative-QTOFsplash10-004i-9000000000-ba5e31e71ae9dbebe20f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene 20V, Negative-QTOFsplash10-004i-9000000000-ba5e31e71ae9dbebe20f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene 40V, Negative-QTOFsplash10-004i-9000000000-ba5e31e71ae9dbebe20f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene 10V, Positive-QTOFsplash10-004i-9000000000-484ae18cf4402bde34722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene 20V, Positive-QTOFsplash10-004i-9000000000-484ae18cf4402bde34722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylene 40V, Positive-QTOFsplash10-004i-9000000000-484ae18cf4402bde34722021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
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.. .