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Showing metabocard for Acetylene (HMDB0252089)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:46:10 UTC
Update Date2021-09-26 23:04:28 UTC
HMDB IDHMDB0252089
Secondary Accession NumbersNone
Metabolite Identification
Common NameAcetylene
Description This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetylene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252089 (Acetylene)


  Mrv0541 02241221092D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
M  END
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3D MOL for HMDB0252089 (Acetylene)

HMDB0252089
     RDKit          3D
Acetylene
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.5783   -0.0007    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.0015   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    0.0022    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -0.0030   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  1  3  1  0
  2  4  1  0
M  END
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3D SDF for HMDB0252089 (Acetylene)


  Mrv0541 02241221092D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252089

> <DATABASE_NAME>
hmdb

> <SMILES>
C#C

> <INCHI_IDENTIFIER>
InChI=1S/C2H2/c1-2/h1-2H

> <INCHI_KEY>
HSFWRNGVRCDJHI-UHFFFAOYSA-N

> <FORMULA>
C2H2

> <MOLECULAR_WEIGHT>
26.0373

> <EXACT_MASS>
26.015650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
2.879530865528642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetylene

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.15384704066666668

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
8.565999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0252089 (Acetylene)

HMDB0252089
     RDKit          3D
Acetylene
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.5783   -0.0007    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.0015   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    0.0022    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -0.0030   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  1  3  1  0
  2  4  1  0
M  END
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PDB for HMDB0252089 (Acetylene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   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 HMDB0252089 (Acetylene)

COMPND    HMDB0252089
HETATM    1  C1  UNL     1      -0.578  -0.001   0.149  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.569   0.001  -0.223  1.00  0.00           C  
HETATM    3  H1  UNL     1      -1.584   0.002   0.487  1.00  0.00           H  
HETATM    4  H2  UNL     1       1.593  -0.003  -0.555  1.00  0.00           H  
CONECT    1    2    2    2    3
CONECT    2    4
END
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SMILES for HMDB0252089 (Acetylene)

C#C
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INCHI for HMDB0252089 (Acetylene)

InChI=1S/C2H2/c1-2/h1-2H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
[CH(CH)]ChEBI
AcetylenChEBI
AzetylenChEBI
C2H2ChEBI
CH#chChEBI
EthinChEBI
EthyneChEBI
HC#chChEBI
HCCHChEBI
NarcylenChEBI
VinyleneChEBI
AcetyleneMeSH
Chemical FormulaC2H2
Average Molecular Weight26.0373
Monoisotopic Molecular Weight26.015650064
IUPAC Nameacetylene
Traditional Nameacetylene
CAS Registry NumberNot Available
SMILES
C#C
InChI Identifier
InChI=1S/C2H2/c1-2/h1-2H
InChI KeyHSFWRNGVRCDJHI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetylides. Acetylides are compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.G. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon.
KingdomOrganic compounds
Super ClassAcetylides
ClassNot Available
Sub ClassNot Available
Direct ParentAcetylides
Alternative Parents
Substituents
  • Acetylide
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Alkyne
  • Acyclic acetylene
  • Acetylene
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.03ALOGPS
logP0.15ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.57 m³·mol⁻¹ChemAxon
Polarizability2.88 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]+112.43930932474
DeepCCS[M-H]-110.68230932474
DeepCCS[M-2H]-146.00230932474
DeepCCS[M+Na]+119.4730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AcetyleneC#C853.3Standard polar33892256
AcetyleneC#C163.1Standard non polar33892256
AcetyleneC#C167.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetylene GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-9d5f43c4570389ea58f62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetylene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylene 10V, Positive-QTOFsplash10-004i-9000000000-fb5a9d1ef2758534fef62016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylene 20V, Positive-QTOFsplash10-004i-9000000000-fb5a9d1ef2758534fef62016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylene 40V, Positive-QTOFsplash10-004i-9000000000-fb5a9d1ef2758534fef62016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylene 10V, Negative-QTOFsplash10-004i-9000000000-7f0e0f40714daad4d3182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylene 20V, Negative-QTOFsplash10-004i-9000000000-7f0e0f40714daad4d3182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylene 40V, Negative-QTOFsplash10-004i-9000000000-7f0e0f40714daad4d3182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylene 10V, Positive-QTOFsplash10-004i-9000000000-82e1caa378007833f6c32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylene 20V, Positive-QTOFsplash10-004i-9000000000-82e1caa378007833f6c32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylene 40V, Positive-QTOFsplash10-004i-9000000000-82e1caa378007833f6c32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylene 10V, Negative-QTOFsplash10-004i-9000000000-abb04b5310180173b0512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylene 20V, Negative-QTOFsplash10-004i-9000000000-abb04b5310180173b0512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylene 40V, Negative-QTOFsplash10-004i-9000000000-abb04b5310180173b0512021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004845
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC01548
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPolyacetylene
METLIN IDNot Available
PubChem Compound6326
PDB IDNot Available
ChEBI ID27518
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]