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Showing metabocard for 2-Propyn-1-al (HMDB0006803)

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enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-12 13:22:57 UTC
Update Date2023-02-21 17:17:20 UTC
HMDB IDHMDB0006803
Secondary Accession Numbers
  • HMDB06803
Metabolite Identification
Common Name2-Propyn-1-al
Description2-Propyn-1-al, also known as propiolaldehyde or formylacetylene, 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. 2-Propyn-1-al is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Propyn-1-al exists in all living organisms, ranging from bacteria to humans.
Structure
Data?1676999840
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006803 (2-Propyn-1-al)


  Mrv0541 02231220522D          

  4  3  0  0  0  0            999 V2000
    0.3598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  2  0  0  0  0
M  END
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3D MOL for HMDB0006803 (2-Propyn-1-al)

HMDB0006803
     RDKit          3D
2-Propyn-1-al
  6  5  0  0  0  0  0  0  0  0999 V2000
    1.4969   -0.3626   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -0.0660   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.2663   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876    0.2040    0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.6284   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    0.5867   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  1  5  1  0
  3  6  1  0
M  END
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3D SDF for HMDB0006803 (2-Propyn-1-al)


  Mrv0541 02231220522D          

  4  3  0  0  0  0            999 V2000
    0.3598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006803

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C3H2O/c1-2-3-4/h1,3H

> <INCHI_KEY>
IJNJLGFTSIAHEA-UHFFFAOYSA-N

> <FORMULA>
C3H2O

> <MOLECULAR_WEIGHT>
54.0474

> <EXACT_MASS>
54.010564686

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
4.921298904749368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-ynal

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
0.02335348066666667

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.840583829211837

> <JCHEM_PKA_STRONGEST_BASIC>
-5.533238177875683

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
14.8586

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propiolaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0006803 (2-Propyn-1-al)

HMDB0006803
     RDKit          3D
2-Propyn-1-al
  6  5  0  0  0  0  0  0  0  0999 V2000
    1.4969   -0.3626   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -0.0660   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.2663   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876    0.2040    0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.6284   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    0.5867   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  1  5  1  0
  3  6  1  0
M  END
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PDB for HMDB0006803 (2-Propyn-1-al)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.672   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.663  -0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.997   0.777   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.997   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0006803 (2-Propyn-1-al)

COMPND    HMDB0006803
HETATM    1  C1  UNL     1       1.497  -0.363  -0.392  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.333  -0.066  -0.277  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.058   0.266  -0.145  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.688   0.204   0.941  1.00  0.00           O  
HETATM    5  H1  UNL     1       2.501  -0.628  -0.488  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.585   0.587  -1.033  1.00  0.00           H  
CONECT    1    2    2    2    5
CONECT    2    3
CONECT    3    4    4    6
END
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SMILES for HMDB0006803 (2-Propyn-1-al)

O=CC#C
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INCHI for HMDB0006803 (2-Propyn-1-al)

InChI=1S/C3H2O/c1-2-3-4/h1,3H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
FormylacetyleneChEBI
PropargylaldehydeChEBI
PropioaldehydeChEBI
PropiolaldehydeChEBI
2-Propyn-1-alChEBI
Chemical FormulaC3H2O
Average Molecular Weight54.0474
Monoisotopic Molecular Weight54.010564686
IUPAC Nameprop-2-ynal
Traditional Namepropiolaldehyde
CAS Registry NumberNot Available
SMILES
O=CC#C
InChI Identifier
InChI=1S/C3H2O/c1-2-3-4/h1,3H
InChI KeyIJNJLGFTSIAHEA-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
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility1.09 g/LALOGPS
logP-0.19ALOGPS
logP0.023ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)18.84ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.86 m³·mol⁻¹ChemAxon
Polarizability4.92 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]+117.4630932474
DeepCCS[M-H]-115.56530932474
DeepCCS[M-2H]-150.92430932474
DeepCCS[M+Na]+125.28630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Propyn-1-alO=CC#C961.7Standard polar33892256
2-Propyn-1-alO=CC#C412.2Standard non polar33892256
2-Propyn-1-alO=CC#C437.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propyn-1-al GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9000000000-68ba7d07173b03eb6f162017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propyn-1-al 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 - 2-Propyn-1-al 10V, Positive-QTOFsplash10-0a4i-9000000000-2aa1aae57c336a612a082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propyn-1-al 20V, Positive-QTOFsplash10-0a4i-9000000000-cf023f60332aec6fd11f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propyn-1-al 40V, Positive-QTOFsplash10-0a6r-9000000000-0ade41eec69e622d36922017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propyn-1-al 10V, Negative-QTOFsplash10-0udi-9000000000-cc170888cef84b00d1302017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propyn-1-al 20V, Negative-QTOFsplash10-0udi-9000000000-40d5126576b05b2f4a7f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propyn-1-al 40V, Negative-QTOFsplash10-0udi-9000000000-5741558cb463f53ed95b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propyn-1-al 10V, Positive-QTOFsplash10-0a4i-9000000000-64f440a332b468748e6c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propyn-1-al 20V, Positive-QTOFsplash10-0a4i-9000000000-4b7b45ebab5c6ea082a42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propyn-1-al 40V, Positive-QTOFsplash10-0udi-9000000000-890ff57cd89f23d82b7c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propyn-1-al 10V, Negative-QTOFsplash10-0udi-9000000000-1ec4256a8fd002d2430a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propyn-1-al 20V, Negative-QTOFsplash10-0udi-9000000000-1ec4256a8fd002d2430a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propyn-1-al 40V, Negative-QTOFsplash10-0udi-9000000000-1ec4256a8fd002d2430a2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB024089
KNApSAcK IDNot Available
Chemspider ID11721
KEGG Compound IDC05985
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12222
PDB IDNot Available
ChEBI ID27976
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 ReferencesNot Available

Enzymes

Enzyme Details
1. 4-trimethylaminobutyraldehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Converts gamma-trimethylaminobutyraldehyde into gamma-butyrobetaine. Catalyzes the irreversible oxidation of a broad range of aldehydes to the corresponding acids in an NAD-dependent reaction.
Gene Name:
ALDH9A1
Uniprot ID:
P49189
Molecular weight:
56291.485
Reactions
2-Propyn-1-al + NAD + Water → Propynoic acid + NADH + Hydrogen Iondetails
Enzyme Details
2. Alpha-aminoadipic semialdehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Multifunctional enzyme mediating important protective effects. Metabolizes betaine aldehyde to betaine, an important cellular osmolyte and methyl donor. Protects cells from oxidative stress by metabolizing a number of lipid peroxidation-derived aldehydes. Involved in lysine catabolism.
Gene Name:
ALDH7A1
Uniprot ID:
P49419
Molecular weight:
58486.74
Reactions
2-Propyn-1-al + NAD + Water → Propynoic acid + NADH + Hydrogen Iondetails
Enzyme Details
3. Aldehyde dehydrogenase family 1 member A3
General function:
Involved in oxidoreductase activity
Specific function:
Recognizes as substrates free retinal and cellular retinol-binding protein-bound retinal. Seems to be the key enzyme in the formation of an RA gradient along the dorso-ventral axis during the early eye development and also in the development of the olfactory system (By similarity).
Gene Name:
ALDH1A3
Uniprot ID:
P47895
Molecular weight:
56107.995
Enzyme Details
4. Aldehyde dehydrogenase, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
ALDH2
Uniprot ID:
P05091
Molecular weight:
56380.93
Reactions
2-Propyn-1-al + NAD + Water → Propynoic acid + NADH + Hydrogen Iondetails
Enzyme Details
5. Fatty aldehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidation of long-chain aliphatic aldehydes to fatty acids. Active on a variety of saturated and unsaturated aliphatic aldehydes between 6 and 24 carbons in length. Responsible for conversion of the sphingosine 1-phosphate (S1P) degradation product hexadecenal to hexadecenoic acid.
Gene Name:
ALDH3A2
Uniprot ID:
P51648
Molecular weight:
54847.36
Reactions
2-Propyn-1-al + NAD + Water → Propynoic acid + NADH + Hydrogen Iondetails
Enzyme Details
6. Aldehyde dehydrogenase X, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
ALDHs play a major role in the detoxification of alcohol-derived acetaldehyde. They are involved in the metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation.
Gene Name:
ALDH1B1
Uniprot ID:
P30837
Molecular weight:
57248.96
Reactions
2-Propyn-1-al + NAD + Water → Propynoic acid + NADH + Hydrogen Iondetails