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Showing metabocard for (E,Z)-2,4-Heptadienal (HMDB0061891)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2014-10-08 15:56:43 UTC
Update Date2023-02-21 17:30:33 UTC
HMDB IDHMDB0061891
Secondary Accession Numbers
  • HMDB61891
Metabolite Identification
Common Name(E,Z)-2,4-Heptadienal
Description(E,Z)-2,4-Heptadienal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, (e,Z)-2,4-heptadienal is considered to be a fatty aldehyde lipid molecule (E,Z)-2,4-Heptadienal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (E,Z)-2,4-Heptadienal is a cinnamon and hazelnut tasting compound. Outside of the human body, (E,Z)-2,4-Heptadienal is found, on average, in the highest concentration within kohlrabis (E,Z)-2,4-Heptadienal has also been detected, but not quantified in, cauliflowers. This could make (e,Z)-2,4-heptadienal a potential biomarker for the consumption of these foods.
Structure
Data?1677000633
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061891 ((E,Z)-2,4-Heptadienal)


  Mrv0541 02241220222D          

  8  7  0  0  0  0            999 V2000
   -0.3292   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061891 ((E,Z)-2,4-Heptadienal)

HMDB0061891
     RDKit          3D
(E,Z)-2,4-Heptadienal
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.2233   -1.0177   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   -0.6241    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    0.8311    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    1.5859    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    0.9540   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    0.3931   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -0.9645   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -1.1930   -0.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -2.0948   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -0.5359   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -0.6061   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -1.0379    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -1.1740    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    1.4092    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642    2.6909    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    2.0267   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    1.1194   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -1.7624   -0.3689 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
  6  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
M  END
Download

3D SDF for HMDB0061891 ((E,Z)-2,4-Heptadienal)


  Mrv0541 02241220222D          

  8  7  0  0  0  0            999 V2000
   -0.3292   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061891

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3-,6-5+

> <INCHI_KEY>
SATICYYAWWYRAM-DNVGVPOPSA-N

> <FORMULA>
C7H10O

> <MOLECULAR_WEIGHT>
110.1537

> <EXACT_MASS>
110.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.754387967034782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z)-hepta-2,4-dienal

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.732750373333333

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.13569398181379

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
36.9591

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z)-hepta-2,4-dienal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061891 ((E,Z)-2,4-Heptadienal)

HMDB0061891
     RDKit          3D
(E,Z)-2,4-Heptadienal
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.2233   -1.0177   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   -0.6241    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    0.8311    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    1.5859    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    0.9540   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    0.3931   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -0.9645   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -1.1930   -0.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -2.0948   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -0.5359   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -0.6061   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -1.0379    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -1.1740    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    1.4092    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642    2.6909    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    2.0267   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    1.1194   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -1.7624   -0.3689 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
  6  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
M  END
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PDB for HMDB0061891 ((E,Z)-2,4-Heptadienal)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.615  -2.694   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.001  -1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615   1.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.615   2.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001   1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.001   0.384   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0061891 ((E,Z)-2,4-Heptadienal)

COMPND    HMDB0061891
HETATM    1  C1  UNL     1      -2.223  -1.018  -0.526  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.184  -0.624   0.534  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.099   0.831   0.598  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.023   1.586   0.321  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.135   0.954  -0.064  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.164   0.393  -0.406  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.538  -0.964  -0.554  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.744  -1.193  -0.935  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.338  -2.095  -0.567  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.185  -0.536  -0.342  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.867  -0.606  -1.510  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.658  -1.038   1.488  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.278  -1.174   0.389  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.948   1.409   0.887  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.164   2.691   0.484  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.444   2.027  -0.904  1.00  0.00           H  
HETATM   17  H9  UNL     1       3.083   1.119  -0.546  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.859  -1.762  -0.369  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4   14
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8   18
END
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SMILES for HMDB0061891 ((E,Z)-2,4-Heptadienal)

CC\C=C/C=C/C=O
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INCHI for HMDB0061891 ((E,Z)-2,4-Heptadienal)

InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3-,6-5+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H10O
Average Molecular Weight110.1537
Monoisotopic Molecular Weight110.073164942
IUPAC Name(2E,4Z)-hepta-2,4-dienal
Traditional Name(2E,4Z)-hepta-2,4-dienal
CAS Registry NumberNot Available
SMILES
CC\C=C/C=C/C=O
InChI Identifier
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3-,6-5+
InChI KeySATICYYAWWYRAM-DNVGVPOPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility0.96 g/LALOGPS
logP2.13ALOGPS
logP1.73ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.96 m³·mol⁻¹ChemAxon
Polarizability12.75 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]+127.23831661259
DarkChem[M-H]-122.63331661259
DeepCCS[M+H]+129.51930932474
DeepCCS[M-H]-127.43530932474
DeepCCS[M-2H]-163.49530932474
DeepCCS[M+Na]+138.22530932474
AllCCS[M+H]+126.032859911
AllCCS[M+H-H2O]+121.632859911
AllCCS[M+NH4]+130.232859911
AllCCS[M+Na]+131.332859911
AllCCS[M-H]-128.732859911
AllCCS[M+Na-2H]-131.832859911
AllCCS[M+HCOO]-135.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E,Z)-2,4-HeptadienalCC\C=C/C=C/C=O1448.9Standard polar33892256
(E,Z)-2,4-HeptadienalCC\C=C/C=C/C=O955.5Standard non polar33892256
(E,Z)-2,4-HeptadienalCC\C=C/C=C/C=O995.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E,Z)-2,4-Heptadienal GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q9-9100000000-eb4cec0af338e903fc1a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E,Z)-2,4-Heptadienal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E,Z)-2,4-Heptadienal 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 - (E,Z)-2,4-Heptadienal 10V, Positive-QTOFsplash10-03di-4900000000-d1a27f31573ce40d69922017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 20V, Positive-QTOFsplash10-03dl-9400000000-eaf8a25f88b0b56846892017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 40V, Positive-QTOFsplash10-0k9l-9000000000-2d0be3d4faddff4597992017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 10V, Negative-QTOFsplash10-0a4i-1900000000-0e23cdfef64a8cf7762d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 20V, Negative-QTOFsplash10-0a59-9700000000-f2222edc4bd393d9c0a22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 40V, Negative-QTOFsplash10-0006-9000000000-9c9f825cc30b795f4d5c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 10V, Negative-QTOFsplash10-0a4i-5900000000-3dab2ca0ccf373dc544a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 20V, Negative-QTOFsplash10-0006-9100000000-e2fcd396ac075f9f7bc52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 40V, Negative-QTOFsplash10-014i-9000000000-4f071783d3a7fc923c1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 10V, Positive-QTOFsplash10-07bf-9000000000-d247671af5c3eecb76fe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 20V, Positive-QTOFsplash10-016u-9000000000-9049bad088e3ba602bf42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 40V, Positive-QTOFsplash10-0v00-9000000000-c1dd747e55f870cbdecb2021-09-22Wishart 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 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 IDFDB008347
KNApSAcK IDNot Available
Chemspider ID9962948
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11788274
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 ReferencesNot Available