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Showing metabocard for Propyne (HMDB0256844)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:26:20 UTC
Update Date2021-09-26 23:12:48 UTC
HMDB IDHMDB0256844
Secondary Accession NumbersNone
Metabolite Identification
Common NamePropyne
Descriptionpropyne, also known as methyl acetylene or allylene, 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. Based on a literature review a significant number of articles have been published on propyne. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propyne is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propyne 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 HMDB0256844 (Propyne)


  Mrv1572004191601082D          

  3  2  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
    0.8250    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
  3  1  3  0  0  0  0
  3  2  1  0  0  0  0
M  END
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3D MOL for HMDB0256844 (Propyne)

HMDB0256844
     RDKit          3D
Propyne
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.7079   -0.1383    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -0.0437    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    0.0860   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.2077    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    1.0782   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -0.0297    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -0.7447   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  3  6  1  0
  3  7  1  0
M  END
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3D SDF for HMDB0256844 (Propyne)


  Mrv1572004191601082D          

  3  2  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
    0.8250    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
  3  1  3  0  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256844

> <DATABASE_NAME>
hmdb

> <SMILES>
CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C3H4/c1-3-2/h1H,2H3

> <INCHI_KEY>
MWWATHDPGQKSAR-UHFFFAOYSA-N

> <FORMULA>
C3H4

> <MOLECULAR_WEIGHT>
40.065

> <EXACT_MASS>
40.031300129

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.926061428838228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-1-yne

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.990277134

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
14.0668

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyne

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256844 (Propyne)

HMDB0256844
     RDKit          3D
Propyne
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.7079   -0.1383    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -0.0437    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    0.0860   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.2077    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    1.0782   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -0.0297    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -0.7447   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  3  6  1  0
  3  7  1  0
M  END
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PDB for HMDB0256844 (Propyne)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0256844 (Propyne)

COMPND    HMDB0256844
HETATM    1  C1  UNL     1       1.708  -0.138   0.022  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.503  -0.044   0.007  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.957   0.086  -0.011  1.00  0.00           C  
HETATM    4  H1  UNL     1       2.769  -0.208   0.029  1.00  0.00           H  
HETATM    5  H2  UNL     1      -1.261   1.078  -0.407  1.00  0.00           H  
HETATM    6  H3  UNL     1      -1.392  -0.030   1.000  1.00  0.00           H  
HETATM    7  H4  UNL     1      -1.370  -0.745  -0.641  1.00  0.00           H  
CONECT    1    2    2    2    4
CONECT    2    3
CONECT    3    5    6    7
END
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SMILES for HMDB0256844 (Propyne)

CC#C
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INCHI for HMDB0256844 (Propyne)

InChI=1S/C3H4/c1-3-2/h1H,2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-PropyneChEBI
AllyleneChEBI
Methyl acetyleneChEBI
MethylacetyleneChEBI
PropineChEBI
PropyneMeSH
Chemical FormulaC3H4
Average Molecular Weight40.065
Monoisotopic Molecular Weight40.031300129
IUPAC Nameprop-1-yne
Traditional Namepropyne
CAS Registry NumberNot Available
SMILES
CC#C
InChI Identifier
InChI=1S/C3H4/c1-3-2/h1H,2H3
InChI KeyMWWATHDPGQKSAR-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
  • Monosubstituted alkyne
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Alkyne
  • Acyclic acetylene
  • Acetylene
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP0.92ALOGPS
logP0.99ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.07 m³·mol⁻¹ChemAxon
Polarizability4.93 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]+113.81830932474
DeepCCS[M-H]-112.01830932474
DeepCCS[M-2H]-147.28930932474
DeepCCS[M+Na]+120.9330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PropyneCC#C688.8Standard polar33892256
PropyneCC#C309.5Standard non polar33892256
PropyneCC#C298.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Propyne GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-ae10c908cda3927bbbc82021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyne 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 - Propyne 10V, Positive-QTOFsplash10-0006-9000000000-63d9ca3884b3acc967bc2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyne 20V, Positive-QTOFsplash10-0006-9000000000-63d9ca3884b3acc967bc2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyne 40V, Positive-QTOFsplash10-0006-9000000000-63d9ca3884b3acc967bc2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyne 10V, Negative-QTOFsplash10-000i-9000000000-5131c7f6efd1c700a3ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyne 20V, Negative-QTOFsplash10-000i-9000000000-5131c7f6efd1c700a3ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyne 40V, Negative-QTOFsplash10-000i-9000000000-5131c7f6efd1c700a3ba2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID6095
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropyne
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID48086
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 ]