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Showing metabocard for 2-Pentenal (HMDB0031601)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:17 UTC
Update Date2023-02-21 17:20:57 UTC
HMDB IDHMDB0031601
Secondary Accession Numbers
  • HMDB31601
Metabolite Identification
Common Name2-Pentenal
Description2-Pentenal belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 2-Pentenal is an apple, green, and orange tasting compound. 2-Pentenal has been detected, but not quantified in, several different foods, such as black tea, breakfast cereal, green beans (Phaseolus vulgaris), red tea, and cereals and cereal products. This could make 2-pentenal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Pentenal.
Structure
Data?1677000057
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031601 (2-Pentenal)


  Mrv0541 05061306012D          

  6  5  0  0  0  0            999 V2000
    2.0625   -0.7145    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
    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031601 (2-Pentenal)

HMDB0031601
     RDKit          3D
2-Pentenal
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.8276   -0.6275   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    0.3265   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    0.6203    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    0.3467    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   -0.2879   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -0.6539   -1.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -0.7587   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -0.1399    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -1.5737    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    0.1211   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    1.3053   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    1.1120    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    0.6555    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -0.4457    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
M  END
Download

3D SDF for HMDB0031601 (2-Pentenal)


  Mrv0541 05061306012D          

  6  5  0  0  0  0            999 V2000
    2.0625   -0.7145    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
    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031601

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3-

> <INCHI_KEY>
DTCCTIQRPGSLPT-ARJAWSKDSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.54907225976465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-pent-2-enal

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.2055346999999996

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.180923009082911

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
26.640500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-pent-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031601 (2-Pentenal)

HMDB0031601
     RDKit          3D
2-Pentenal
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.8276   -0.6275   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    0.3265   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    0.6203    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    0.3467    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   -0.2879   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -0.6539   -1.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -0.7587   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -0.1399    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -1.5737    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    0.1211   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    1.3053   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    1.1120    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    0.6555    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -0.4457    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
M  END
Download

PDB for HMDB0031601 (2-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       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -2.667   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
Download

3D PDB for HMDB0031601 (2-Pentenal)

COMPND    HMDB0031601
HETATM    1  C1  UNL     1      -1.828  -0.627  -0.208  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.668   0.326  -0.501  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.128   0.620   0.674  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.405   0.347   0.802  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.244  -0.288  -0.184  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.829  -0.654  -1.283  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.358  -0.759  -1.181  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.561  -0.140   0.470  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.495  -1.574   0.223  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.170   0.121  -1.442  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.239   1.305  -0.728  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.397   1.112   1.517  1.00  0.00           H  
HETATM   13  H7  UNL     1       1.835   0.656   1.787  1.00  0.00           H  
HETATM   14  H8  UNL     1       3.275  -0.446   0.056  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4    4   12
CONECT    4    5   13
CONECT    5    6    6   14
END
Download

SMILES for HMDB0031601 (2-Pentenal)

CC\C=C/C=O
Download

INCHI for HMDB0031601 (2-Pentenal)

InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
FEMA 3218HMDB
Chemical FormulaC5H8O
Average Molecular Weight84.1164
Monoisotopic Molecular Weight84.057514878
IUPAC Name(2Z)-pent-2-enal
Traditional Name(2Z)-pent-2-enal
CAS Registry Number764-39-6
SMILES
CC\C=C/C=O
InChI Identifier
InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3-
InChI KeyDTCCTIQRPGSLPT-ARJAWSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnals
Alternative Parents
Substituents
  • Enal
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
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
Water Solubility16.2 g/LALOGPS
logP1.25ALOGPS
logP1.21ChemAxon
logS-0.72ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.64 m³·mol⁻¹ChemAxon
Polarizability9.55 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]+118.24731661259
DarkChem[M-H]-111.78431661259
DeepCCS[M+H]+122.32730932474
DeepCCS[M-H]-120.43130932474
DeepCCS[M-2H]-155.65230932474
DeepCCS[M+Na]+129.90330932474
AllCCS[M+H]+121.732859911
AllCCS[M+H-H2O]+117.132859911
AllCCS[M+NH4]+125.932859911
AllCCS[M+Na]+127.132859911
AllCCS[M-H]-128.732859911
AllCCS[M+Na-2H]-133.232859911
AllCCS[M+HCOO]-138.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PentenalCC\C=C/C=O1107.1Standard polar33892256
2-PentenalCC\C=C/C=O708.7Standard non polar33892256
2-PentenalCC\C=C/C=O746.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pentenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5c-9000000000-0bdeb15bb1a995f7175b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pentenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-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 - 2-Pentenal 10V, Positive-QTOFsplash10-000i-9000000000-77d1a6bd82603d3fdc412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentenal 20V, Positive-QTOFsplash10-00kr-9000000000-872706e87e4952c78cce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentenal 40V, Positive-QTOFsplash10-052f-9000000000-e375dfa009ad9a5354bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentenal 10V, Negative-QTOFsplash10-001i-9000000000-36b33b6bb3f188e4b79d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentenal 20V, Negative-QTOFsplash10-001i-9000000000-35a6ab4c7bf244eabf492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentenal 40V, Negative-QTOFsplash10-00kf-9000000000-3afd0f52caebce4f8ad42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentenal 10V, Positive-QTOFsplash10-05n0-9000000000-ee082819d4c6021e47602021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentenal 20V, Positive-QTOFsplash10-052o-9000000000-67d99b9dbc142ae0c3f22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentenal 40V, Positive-QTOFsplash10-00ko-9000000000-a6a17afa3d9a3c74e9e42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentenal 10V, Negative-QTOFsplash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentenal 20V, Negative-QTOFsplash10-00lr-9000000000-b09a0e6335e2e6873a632021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentenal 40V, Negative-QTOFsplash10-014j-9000000000-3b6b08af388ca181a26f2021-09-24Wishart LabView Spectrum

NMR Spectra

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

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)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 IDFDB008233
KNApSAcK IDC00011389
Chemspider ID23253975
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12365893
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .