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Showing metabocard for (Z)-6-Nonenal (HMDB0030958)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:03 UTC
Update Date2023-02-21 17:19:48 UTC
HMDB IDHMDB0030958
Secondary Accession Numbers
  • HMDB30958
Metabolite Identification
Common Name(Z)-6-Nonenal
Description(Z)-6-Nonenal, also known as (cis)-non-6-enal, 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 (Z)-6-Nonenal is a cantaloupe, cucumber, and green tasting compound (Z)-6-Nonenal has been detected, but not quantified in, several different foods, such as cucumbers (Cucumis sativus), fruits, muskmelons (Cucumis melo), green vegetables, and carrots (Daucus carota ssp. sativus). This could make (Z)-6-nonenal a potential biomarker for the consumption of these foods (Z)-6-Nonenal is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on (Z)-6-Nonenal.
Structure
Data?1676999988
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030958 ((Z)-6-Nonenal)

  Mrv0541 05061305372D          

 10  9  0  0  0  0            999 V2000
    2.4750    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  1  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
Download

3D MOL for HMDB0030958 ((Z)-6-Nonenal)

HMDB0030958
     RDKit          3D
(Z)-6-Nonenal
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.6522    0.9558    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162   -0.3996    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -0.1396   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -0.4819   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -1.1970    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -0.4181    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -0.1815   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.5747    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464    0.7549   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    0.3317   -1.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    1.3670   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242    0.8547    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    1.6103    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -0.9368    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -0.9517   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    0.3998   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -0.2147   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -2.1407   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -1.4056    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -0.9993    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    0.5329    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    0.4366   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.1632   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    1.5453    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -0.0080    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    1.2738   -0.4921 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  1  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
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 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
Download

3D SDF for HMDB0030958 ((Z)-6-Nonenal)

  Mrv0541 05061305372D          

 10  9  0  0  0  0            999 V2000
    2.4750    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  1  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>
HMDB0030958

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3-

> <INCHI_KEY>
RTNPCOBSXBGDMO-ARJAWSKDSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.45011542962776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z)-non-6-enal

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.6240642136666663

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.50916713235399

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944309924191443

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.0678

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-non-6-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030958 ((Z)-6-Nonenal)

HMDB0030958
     RDKit          3D
(Z)-6-Nonenal
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.6522    0.9558    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162   -0.3996    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -0.1396   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -0.4819   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -1.1970    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -0.4181    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -0.1815   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.5747    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464    0.7549   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    0.3317   -1.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    1.3670   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242    0.8547    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    1.6103    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -0.9368    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -0.9517   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    0.3998   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -0.2147   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -2.1407   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -1.4056    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -0.9993    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    0.5329    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    0.4366   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.1632   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    1.5453    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -0.0080    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    1.2738   -0.4921 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  1  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
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 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 HMDB0030958 ((Z)-6-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       4.620   7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   5.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.288   3.437   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 HMDB0030958 ((Z)-6-Nonenal)

COMPND    HMDB0030958
HETATM    1  C1  UNL     1      -3.652   0.956   0.526  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.116  -0.400   0.066  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.098  -0.140  -0.969  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.826  -0.482  -0.929  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.222  -1.197   0.195  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.918  -0.418   0.869  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.975  -0.181  -0.155  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.166   0.575   0.397  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.146   0.755  -0.692  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.938   0.332  -1.804  1.00  0.00           O  
HETATM   11  H1  UNL     1      -4.221   1.367  -0.323  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.324   0.855   1.387  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.790   1.610   0.704  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.808  -0.937   0.947  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.989  -0.952  -0.393  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.439   0.400  -1.874  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.197  -0.215  -1.793  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.222  -2.141  -0.237  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.927  -1.406   0.996  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.290  -0.999   1.736  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.525   0.533   1.297  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.515   0.437  -0.980  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.333  -1.163  -0.521  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.862   1.545   0.844  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.654  -0.008   1.198  1.00  0.00           H  
HETATM   26  H16 UNL     1       5.066   1.274  -0.492  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4   16
CONECT    4    5   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   10   26
END
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SMILES for HMDB0030958 ((Z)-6-Nonenal)

CC\C=C/CCCCC=O
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INCHI for HMDB0030958 ((Z)-6-Nonenal)

InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(6Z)-6-NonenalChEBI
(cis)-6-NonenalChEBI
(cis)-Non-6-enalChEBI
(Z)-Non-6-enalHMDB
6-cis-NonenalHMDB
cis-6-Nonen-1-alHMDB
cis-6-NonenalHMDB
FEMA 3580HMDB
rac-Glycerol 1-monodecanoateHMDB
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name(6Z)-non-6-enal
Traditional Name(6Z)-non-6-enal
CAS Registry Number2277-19-2
SMILES
CC\C=C/CCCCC=O
InChI Identifier
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3-
InChI KeyRTNPCOBSXBGDMO-ARJAWSKDSA-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point87.00 °C. @ 19.00 mm HgThe Good Scents Company Information System
Water Solubility204.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.113 (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 IDFDB002937
KNApSAcK IDNot Available
Chemspider ID4515200
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362720
PDB IDNot Available
ChEBI ID142591
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1031551
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.. .