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Showing metabocard for 2,4-Nonadienal (HMDB0031685)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:50 UTC
Update Date2023-02-21 17:21:11 UTC
HMDB IDHMDB0031685
Secondary Accession Numbers
  • HMDB31685
Metabolite Identification
Common Name2,4-Nonadienal
Description(2E,4E)-2,4-Nonadienal is found in animal foods. Flavour and fragrance ingredient. (2E,4E)-2,4-Nonadienal is present in American cranberry, raw asparagus, peas, wheat bread, Russian cheeses, caviar, raw fatty fish, roast beef, boiled mutton, cooked chicken, roasted filberts, roasted peanuts, soybean, mushrooms and tomatoes. It may also be formed by lipid oxidation in foodstuffs such as skimmed milk and edible fats and oils.
Structure
Data?1677000071
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031685 (2,4-Nonadienal)

  Mrv0541 02241214572D          

 10  9  0  0  0  0            999 V2000
    1.0721   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2055    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0031685 (2,4-Nonadienal)

HMDB0031685
     RDKit          3D
2,4-Nonadienal
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.0084    1.0410    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -0.4733    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -1.0091   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -0.5367    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -1.0607    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -0.2381   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -0.7726   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.0060   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    1.4546   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    2.1321   -1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.3510    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    1.4271    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027    1.3432   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -0.7899   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -0.8286    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -2.1182   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -0.6492   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.5877    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -0.9004    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -2.1257    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    0.8116    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -1.8417   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -0.4639   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    1.9508   -0.5485 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  2  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
  8 23  1  0
  9 24  1  0
M  END
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3D SDF for HMDB0031685 (2,4-Nonadienal)

  Mrv0541 02241214572D          

 10  9  0  0  0  0            999 V2000
    1.0721   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2055    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031685

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7-

> <INCHI_KEY>
ZHHYXNZJDGDGPJ-MDAAKZFYSA-N

> <FORMULA>
C9H14O

> <MOLECULAR_WEIGHT>
138.2069

> <EXACT_MASS>
138.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.86218466568863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.6218877033333334

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.136440704738474

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.1611

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031685 (2,4-Nonadienal)

HMDB0031685
     RDKit          3D
2,4-Nonadienal
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.0084    1.0410    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -0.4733    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -1.0091   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -0.5367    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -1.0607    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -0.2381   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -0.7726   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.0060   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    1.4546   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    2.1321   -1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.3510    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    1.4271    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027    1.3432   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -0.7899   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -0.8286    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -2.1182   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -0.6492   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.5877    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -0.9004    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -2.1257    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    0.8116    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -1.8417   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -0.4639   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    1.9508   -0.5485 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  2  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
  8 23  1  0
  9 24  1  0
M  END
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PDB for HMDB0031685 (2,4-Nonadienal)

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       2.001  -2.694   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.615  -1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -2.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.615   1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.615   2.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001   1.924   0.000  0.00  0.00           C+0
HETATM   10  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    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 HMDB0031685 (2,4-Nonadienal)

COMPND    HMDB0031685
HETATM    1  C1  UNL     1      -3.008   1.041   0.488  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.096  -0.473   0.479  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.796  -1.009  -0.074  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.674  -0.537   0.827  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.595  -1.061   0.287  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.560  -0.238  -0.087  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.791  -0.773  -0.613  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.780   0.006  -0.998  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.711   1.455  -0.925  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.712   2.132  -1.319  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.467   1.351   1.411  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.053   1.427   0.510  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.503   1.343  -0.440  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.969  -0.790  -0.124  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.251  -0.829   1.495  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.794  -2.118  -0.116  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.574  -0.649  -1.083  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.671   0.588   0.817  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.808  -0.900   1.870  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.721  -2.126   0.202  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.346   0.812   0.033  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.904  -1.842  -0.692  1.00  0.00           H  
HETATM   23  H13 UNL     1       4.707  -0.464  -1.396  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.836   1.951  -0.549  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    8   22
CONECT    8    9   23
CONECT    9   10   10   24
END
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SMILES for HMDB0031685 (2,4-Nonadienal)

CCCC\C=C\C=C/C=O
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INCHI for HMDB0031685 (2,4-Nonadienal)

InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Nonadien-1-alHMDB
FEMA 3212HMDB
Nona-2,4-dien-1-alHMDB
Nona-2,4-dienalHMDB
Chemical FormulaC9H14O
Average Molecular Weight138.2069
Monoisotopic Molecular Weight138.10446507
IUPAC Name(2Z,4E)-nona-2,4-dienal
Traditional Name(2Z,4E)-nona-2,4-dienal
CAS Registry Number6750-03-4
SMILES
CCCC\C=C\C=C/C=O
InChI Identifier
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7-
InChI KeyZHHYXNZJDGDGPJ-MDAAKZFYSA-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 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 Point221.00 to 222.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility318.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.910 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011673
KNApSAcK IDC00034756
Chemspider ID4933957
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428555
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1452601
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.. .