Hmdb loader

Showing metabocard for 2,4-Pentadienal (HMDB0031597)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:16 UTC
Update Date2023-02-21 17:20:56 UTC
HMDB IDHMDB0031597
Secondary Accession Numbers
  • HMDB31597
Metabolite Identification
Common Name2,4-Pentadienal
Description2,4-Pentadienal 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. 2,4-Pentadienal is a fruity tasting compound. Based on a literature review a significant number of articles have been published on 2,4-Pentadienal.
Structure
Data?1677000056
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031597 (2,4-Pentadienal)


  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  2  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 HMDB0031597 (2,4-Pentadienal)

HMDB0031597
     RDKit          3D
2,4-Pentadienal
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.1299    0.1622    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    0.2115    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -0.5396    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.4429   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    0.3790   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459    0.3733   -1.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -0.4779    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.7241    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    0.8416   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -1.1956    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002   -1.0409    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    1.0053   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
M  END
Download

3D SDF for HMDB0031597 (2,4-Pentadienal)


  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  2  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>
HMDB0031597

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2/b4-3-

> <INCHI_KEY>
PPXGQLMPUIVFRE-ARJAWSKDSA-N

> <FORMULA>
C5H6O

> <MOLECULAR_WEIGHT>
82.1005

> <EXACT_MASS>
82.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.753335439195368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-penta-2,4-dienal

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.9015467136666666

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.081038858549326

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
26.6846

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-penta-2,4-dienal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031597 (2,4-Pentadienal)

HMDB0031597
     RDKit          3D
2,4-Pentadienal
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.1299    0.1622    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    0.2115    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -0.5396    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.4429   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    0.3790   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459    0.3733   -1.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -0.4779    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.7241    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    0.8416   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -1.1956    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002   -1.0409    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    1.0053   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
M  END
Download

PDB for HMDB0031597 (2,4-Pentadienal)

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 HMDB0031597 (2,4-Pentadienal)

COMPND    HMDB0031597
HETATM    1  C1  UNL     1      -2.130   0.162   0.710  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.940   0.211   0.132  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.200  -0.540   0.614  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.360  -0.443  -0.013  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.588   0.379  -1.177  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.746   0.373  -1.670  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.219  -0.478   1.578  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.970   0.724   0.344  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.843   0.842  -0.728  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.126  -1.196   1.496  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.200  -1.041   0.400  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.881   1.005  -1.684  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    9
CONECT    3    4    4   10
CONECT    4    5   11
CONECT    5    6    6   12
END
Download

SMILES for HMDB0031597 (2,4-Pentadienal)

C=C\C=C/C=O
Download

INCHI for HMDB0031597 (2,4-Pentadienal)

InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2/b4-3-
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,3-Pentadien-5-alHMDB
FEMA 3217HMDB
Chemical FormulaC5H6O
Average Molecular Weight82.1005
Monoisotopic Molecular Weight82.041864814
IUPAC Name(2Z)-penta-2,4-dienal
Traditional Name(2Z)-penta-2,4-dienal
CAS Registry Number764-40-9
SMILES
C=C\C=C/C=O
InChI Identifier
InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2/b4-3-
InChI KeyPPXGQLMPUIVFRE-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
Biological locationSource
ProcessNot Available
Role
Industrial application
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 Solubility16.6 g/LALOGPS
logP0.54ALOGPS
logP0.9ChemAxon
logS-0.69ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.68 m³·mol⁻¹ChemAxon
Polarizability8.75 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]+117.62831661259
DarkChem[M-H]-111.42131661259
DeepCCS[M+H]+121.22330932474
DeepCCS[M-H]-119.32830932474
DeepCCS[M-2H]-154.62430932474
DeepCCS[M+Na]+128.96630932474
AllCCS[M+H]+120.532859911
AllCCS[M+H-H2O]+115.932859911
AllCCS[M+NH4]+124.832859911
AllCCS[M+Na]+126.032859911
AllCCS[M-H]-124.632859911
AllCCS[M+Na-2H]-129.132859911
AllCCS[M+HCOO]-134.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-PentadienalC=C\C=C/C=O1209.7Standard polar33892256
2,4-PentadienalC=C\C=C/C=O729.2Standard non polar33892256
2,4-PentadienalC=C\C=C/C=O751.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Pentadienal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-9000000000-49d4e1fc7da1c039619b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Pentadienal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Pentadienal 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 - 2,4-Pentadienal 10V, Positive-QTOFsplash10-001i-9000000000-076c0dd0786d725f1b272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Pentadienal 20V, Positive-QTOFsplash10-00lr-9000000000-3cf7f1e96255f0c3d8292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Pentadienal 40V, Positive-QTOFsplash10-0uxu-9000000000-bd8391c0d8638ac27f942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Pentadienal 10V, Negative-QTOFsplash10-001i-9000000000-1a33fee64a8cabb739a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Pentadienal 20V, Negative-QTOFsplash10-001i-9000000000-e0eb99ef6d58c11703262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Pentadienal 40V, Negative-QTOFsplash10-0gvo-9000000000-b80fc0d58ff80c6e18932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Pentadienal 10V, Positive-QTOFsplash10-0159-9000000000-076881acb567d07cbb062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Pentadienal 20V, Positive-QTOFsplash10-0ktu-9000000000-428d6e2497aa0ae871ad2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Pentadienal 40V, Positive-QTOFsplash10-0uy0-9000000000-2538a4e30acb64b8de1a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Pentadienal 10V, Negative-QTOFsplash10-001i-9000000000-92b7021bea1226b863cd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Pentadienal 20V, Negative-QTOFsplash10-0w30-9000000000-90717d932669863fb1f92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Pentadienal 40V, Negative-QTOFsplash10-03di-9000000000-9a3589d34ceed4d530322021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB008228
KNApSAcK IDNot Available
Chemspider ID4512294
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5356697
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.. .