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Showing metabocard for (3Z,6Z)-3,6-Nonadienal (HMDB0031152)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:19 UTC
Update Date2023-02-21 17:19:55 UTC
HMDB IDHMDB0031152
Secondary Accession Numbers
  • HMDB31152
Metabolite Identification
Common Name(3Z,6Z)-3,6-Nonadienal
Description(3Z,6Z)-3,6-Nonadienal 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 (3Z,6Z)-3,6-Nonadienal is a fat and soap tasting compound (3Z,6Z)-3,6-Nonadienal has been detected, but not quantified in, several different foods, such as japanese walnuts (Juglans ailanthifolia), ryes (Secale cereale), wax apples (Eugenia javanica), dills (Anethum graveolens), and cape gooseberries (Physalis peruviana). This could make (3Z,6Z)-3,6-nonadienal a potential biomarker for the consumption of these foods (3Z,6Z)-3,6-Nonadienal is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on (3Z,6Z)-3,6-Nonadienal.
Structure
Data?1676999994
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031152 ((3Z,6Z)-3,6-Nonadienal)

  Mrv1652309042000372D          

 10  9  0  0  0  0            999 V2000
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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  2  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 HMDB0031152 ((3Z,6Z)-3,6-Nonadienal)

HMDB0031152
     RDKit          3D
(3Z,6Z)-3,6-Nonadienal
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.6778   -0.6308   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    0.5162   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.8851    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.8125    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    0.3529   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -0.8341    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -0.8254    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    0.2647    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -0.2098   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -1.3522   -1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802   -0.5228   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956   -1.6114   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -0.5782    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    0.1673   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    1.3812   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    1.2487    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    1.1087    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.1340   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -0.0658   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -1.7237    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.7358    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963    1.1956   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    0.5705    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    0.4526   -1.3570 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  2  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
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
M  END
Download

3D SDF for HMDB0031152 ((3Z,6Z)-3,6-Nonadienal)

  Mrv1652309042000372D          

 10  9  0  0  0  0            999 V2000
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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  2  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>
HMDB0031152

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6-

> <INCHI_KEY>
FIDBXHOCOXRPRO-CWWKMNTPSA-N

> <FORMULA>
C9H14O

> <MOLECULAR_WEIGHT>
138.2069

> <EXACT_MASS>
138.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.502828107522127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,6Z)-nona-3,6-dienal

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.262142557

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.340519052700262

> <JCHEM_PKA_STRONGEST_BASIC>
-7.036023683199441

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.184400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-nonadienal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031152 ((3Z,6Z)-3,6-Nonadienal)

HMDB0031152
     RDKit          3D
(3Z,6Z)-3,6-Nonadienal
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.6778   -0.6308   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    0.5162   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.8851    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.8125    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    0.3529   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -0.8341    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -0.8254    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    0.2647    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -0.2098   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -1.3522   -1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802   -0.5228   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956   -1.6114   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -0.5782    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    0.1673   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    1.3812   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    1.2487    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    1.1087    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.1340   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -0.0658   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -1.7237    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.7358    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963    1.1956   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    0.5705    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    0.4526   -1.3570 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  2  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
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
M  END
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PDB for HMDB0031152 ((3Z,6Z)-3,6-Nonadienal)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.080  -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    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 HMDB0031152 ((3Z,6Z)-3,6-Nonadienal)

COMPND    HMDB0031152
HETATM    1  C1  UNL     1      -3.678  -0.631  -0.303  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.685   0.516  -0.601  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.998   0.885   0.631  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.713   0.813   0.782  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.209   0.353  -0.256  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.926  -0.834   0.298  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.213  -0.825   0.429  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.085   0.265   0.081  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.060  -0.210  -0.971  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.985  -1.352  -1.353  1.00  0.00           O  
HETATM   11  H1  UNL     1      -4.580  -0.523  -0.939  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.196  -1.611  -0.555  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.967  -0.578   0.744  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.129   0.167  -1.447  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.374   1.381  -0.889  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.655   1.249   1.474  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.264   1.109   1.741  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.848   1.134  -0.669  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.300  -0.066  -1.177  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.323  -1.724   0.594  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.695  -1.736   0.846  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.696   1.196  -0.295  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.710   0.570   0.998  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.786   0.453  -1.357  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    7   20
CONECT    7    8   21
CONECT    8    9   22   23
CONECT    9   10   10   24
END
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SMILES for HMDB0031152 ((3Z,6Z)-3,6-Nonadienal)

CC\C=C/C\C=C/CC=O
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INCHI for HMDB0031152 ((3Z,6Z)-3,6-Nonadienal)

InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Z,Z)-3,6-NonadienalHMDB
(Z,Z)-3.6-NonadienalHMDB
Chemical FormulaC9H14O
Average Molecular Weight138.2069
Monoisotopic Molecular Weight138.10446507
IUPAC Name(3Z,6Z)-nona-3,6-dienal
Traditional Name3,6-nonadienal
CAS Registry Number21944-83-2
SMILES
CC\C=C/C\C=C/CC=O
InChI Identifier
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6-
InChI KeyFIDBXHOCOXRPRO-CWWKMNTPSA-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 locationRoute of exposureSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point201.80 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility318.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.870 (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 IDFDB003165
KNApSAcK IDNot Available
Chemspider ID4509638
KEGG Compound IDC16323
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352808
PDB IDNot Available
ChEBI ID80444
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1551851
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.. .