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Showing metabocard for 4-Pentenal (HMDB0032458)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:54 UTC
Update Date2023-02-21 17:22:12 UTC
HMDB IDHMDB0032458
Secondary Accession Numbers
  • HMDB32458
Metabolite Identification
Common Name4-Pentenal
Description4-Pentenal, also known as pent-4-enal, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Based on a literature review a significant number of articles have been published on 4-Pentenal.
Structure
Data?1677000132
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032458 (4-Pentenal)


  Mrv0541 05061306312D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
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3D MOL for HMDB0032458 (4-Pentenal)

HMDB0032458
     RDKit          3D
4-Pentenal
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.2950    0.0140   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -0.0267    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.7682   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    0.0997   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    0.7480    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    0.6028    1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.4910   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.5545    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    0.4926    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -1.5777    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.2749   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396    0.8346   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -0.5990   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    1.3913    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
M  END
Download

3D SDF for HMDB0032458 (4-Pentenal)


  Mrv0541 05061306312D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032458

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2

> <INCHI_KEY>
QUMSUJWRUHPEEJ-UHFFFAOYSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.437646376040725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pent-4-enal

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.9037232239999997

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.810977648997639

> <JCHEM_PKA_STRONGEST_BASIC>
-6.951241866704324

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.5913

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-pentenal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032458 (4-Pentenal)

HMDB0032458
     RDKit          3D
4-Pentenal
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.2950    0.0140   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -0.0267    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.7682   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    0.0997   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    0.7480    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    0.6028    1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.4910   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.5545    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    0.4926    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -1.5777    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.2749   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396    0.8346   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -0.5990   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    1.3913    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
M  END
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PDB for HMDB0032458 (4-Pentenal)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0032458 (4-Pentenal)

COMPND    HMDB0032458
HETATM    1  C1  UNL     1      -2.295   0.014  -0.085  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.059  -0.027   0.372  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.021  -0.768  -0.354  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.133   0.100  -0.799  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.817   0.748   0.354  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.496   0.603   1.503  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.561  -0.491  -0.989  1.00  0.00           H  
HETATM    8  H2  UNL     1      -3.096   0.555   0.425  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.827   0.493   1.284  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.420  -1.578   0.270  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.400  -1.275  -1.269  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.840   0.835  -1.576  1.00  0.00           H  
HETATM   13  H7  UNL     1       1.893  -0.599  -1.245  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.661   1.391   0.101  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    9
CONECT    3    4   10   11
CONECT    4    5   12   13
CONECT    5    6    6   14
END
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SMILES for HMDB0032458 (4-Pentenal)

C=CCCC=O
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INCHI for HMDB0032458 (4-Pentenal)

InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Pent-4-enalHMDB
Chemical FormulaC5H8O
Average Molecular Weight84.1164
Monoisotopic Molecular Weight84.057514878
IUPAC Namepent-4-enal
Traditional Name4-pentenal
CAS Registry Number2100-17-6
SMILES
C=CCCC=O
InChI Identifier
InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2
InChI KeyQUMSUJWRUHPEEJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
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
Water Solubility14.3 g/LALOGPS
logP0.74ALOGPS
logP0.9ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)15.81ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.59 m³·mol⁻¹ChemAxon
Polarizability9.44 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
DarkChem[M+H]+117.01631661259
DarkChem[M-H]-112.49431661259
DeepCCS[M+H]+122.85530932474
DeepCCS[M-H]-120.95930932474
DeepCCS[M-2H]-156.31430932474
DeepCCS[M+Na]+130.64530932474
AllCCS[M+H]+122.132859911
AllCCS[M+H-H2O]+117.632859911
AllCCS[M+NH4]+126.332859911
AllCCS[M+Na]+127.532859911
AllCCS[M-H]-127.432859911
AllCCS[M+Na-2H]-131.932859911
AllCCS[M+HCOO]-136.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-PentenalC=CCCC=O1061.6Standard polar33892256
4-PentenalC=CCCC=O671.4Standard non polar33892256
4-PentenalC=CCCC=O673.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Pentenal,1TMS,isomer #1C=CCC=CO[Si](C)(C)C914.7Semi standard non polar33892256
4-Pentenal,1TMS,isomer #1C=CCC=CO[Si](C)(C)C865.9Standard non polar33892256
4-Pentenal,1TBDMS,isomer #1C=CCC=CO[Si](C)(C)C(C)(C)C1148.4Semi standard non polar33892256
4-Pentenal,1TBDMS,isomer #1C=CCC=CO[Si](C)(C)C(C)(C)C1106.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Pentenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-c50da866ac42e0133e912017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Pentenal 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 - 4-Pentenal 10V, Positive-QTOFsplash10-000i-9000000000-f5884c39448faf0741d92016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenal 20V, Positive-QTOFsplash10-00kr-9000000000-680b96b00865be05c1b12016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenal 40V, Positive-QTOFsplash10-052f-9000000000-b1085c4c3097b5714c952016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenal 10V, Negative-QTOFsplash10-001i-9000000000-d8150fa0368c026f970c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenal 20V, Negative-QTOFsplash10-001i-9000000000-f6f77cf715a0705c63612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenal 40V, Negative-QTOFsplash10-0006-9000000000-1f3a492dd0a1d30f1cf82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenal 10V, Negative-QTOFsplash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenal 20V, Negative-QTOFsplash10-014i-9000000000-37c33bc06c23efdda67b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenal 40V, Negative-QTOFsplash10-0uxr-9000000000-b788a5b01f81ff17e2f72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenal 10V, Positive-QTOFsplash10-052f-9000000000-b68c19af481e04bd483d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenal 20V, Positive-QTOFsplash10-0006-9000000000-a75949f5651e37272e2b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Pentenal 40V, Positive-QTOFsplash10-014i-9000000000-69e0cdb7b6e56b89a73e2021-09-25Wishart 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]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB010035
KNApSAcK IDNot Available
Chemspider ID15568
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16418
PDB IDNot Available
ChEBI IDNot Available
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. (). EAFUS: Everything Added to Food in the United States.. .