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Showing metabocard for trans-4-Nonenal (HMDB0032535)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:20 UTC
Update Date2023-02-21 17:22:18 UTC
HMDB IDHMDB0032535
Secondary Accession Numbers
  • HMDB32535
Metabolite Identification
Common Nametrans-4-Nonenal
Descriptiontrans-4-Nonenal 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, trans-4-nonenal is considered to be a fatty aldehyde. trans-4-Nonenal is a fruity tasting compound. trans-4-Nonenal has been detected, but not quantified in, carrots (Daucus carota ssp. sativus). This could make trans-4-nonenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on trans-4-Nonenal.
Structure
Data?1677000138
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032535 (trans-4-Nonenal)

  Mrv0541 05061306332D          

 10  9  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
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3D MOL for HMDB0032535 (trans-4-Nonenal)

HMDB0032535
     RDKit          3D
trans-4-Nonenal
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.0246   -1.2949   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -0.0967   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    1.2373   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    1.6267    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    0.7873    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    1.3045   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512    0.3981   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -1.0138    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -1.8051    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -1.3156   -0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -2.1265   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -1.7556    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -1.1681   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -0.1973    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -0.1571   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    1.9790   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    1.3968   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    1.7223    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    2.6828    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -0.2570    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    2.3499   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    0.4083   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    0.7512    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.1045    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -1.4949   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -2.8570    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
M  END
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3D SDF for HMDB0032535 (trans-4-Nonenal)

  Mrv0541 05061306332D          

 10  9  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032535

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC\C=C\CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3/b6-5+

> <INCHI_KEY>
QPULDJYQYDGZEI-AATRIKPKSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.736472029319884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-non-4-enal

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.6240642136666663

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.720216918620842

> <JCHEM_PKA_STRONGEST_BASIC>
-6.95124539790127

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.0678

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-non-4-enal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032535 (trans-4-Nonenal)

HMDB0032535
     RDKit          3D
trans-4-Nonenal
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.0246   -1.2949   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -0.0967   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    1.2373   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    1.6267    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    0.7873    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    1.3045   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512    0.3981   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -1.0138    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -1.8051    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -1.3156   -0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -2.1265   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -1.7556    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -1.1681   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -0.1973    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -0.1571   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    1.9790   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    1.3968   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    1.7223    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    2.6828    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -0.2570    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    2.3499   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    0.4083   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    0.7512    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.1045    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -1.4949   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -2.8570    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
M  END
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PDB for HMDB0032535 (trans-4-Nonenal)

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       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -5.335   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    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0032535 (trans-4-Nonenal)

COMPND    HMDB0032535
HETATM    1  C1  UNL     1      -2.025  -1.295  -0.473  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.852  -0.097  -0.217  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.249   1.237  -0.398  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.096   1.627   0.439  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.116   0.787   0.314  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.285   1.304  -0.105  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.451   0.398  -0.203  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.150  -1.014   0.193  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.396  -1.805   0.049  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.438  -1.316  -0.331  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.643  -2.126  -0.954  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.664  -1.756   0.469  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.173  -1.168  -1.152  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.354  -0.197   0.794  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.733  -0.157  -0.929  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.106   1.979  -0.290  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.964   1.397  -1.489  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.335   1.722   1.523  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.808   2.683   0.144  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.135  -0.257   0.561  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.317   2.350  -0.350  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.793   0.408  -1.251  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.291   0.751   0.444  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.847  -1.105   1.257  1.00  0.00           H  
HETATM   25  H15 UNL     1       1.388  -1.495  -0.452  1.00  0.00           H  
HETATM   26  H16 UNL     1       3.394  -2.857   0.287  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   10   26
END
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SMILES for HMDB0032535 (trans-4-Nonenal)

CCCC\C=C\CCC=O
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INCHI for HMDB0032535 (trans-4-Nonenal)

InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3/b6-5+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(4E)-4-NonenalHMDB
(e)-4-NonenalHMDB
4-Nonenal (trans)HMDB
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name(4E)-non-4-enal
Traditional Name(4E)-non-4-enal
CAS Registry Number2277-16-9
SMILES
CCCC\C=C\CCC=O
InChI Identifier
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3/b6-5+
InChI KeyQPULDJYQYDGZEI-AATRIKPKSA-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
  • Alpha-hydrogen 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 Point196.00 to 197.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.999 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB010405
KNApSAcK IDNot Available
Chemspider ID4446458
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283337
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1593831
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .