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Showing metabocard for (2E,6E)-2,6-Nonadienal (HMDB0031261)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:58 UTC
Update Date2023-02-21 17:20:13 UTC
HMDB IDHMDB0031261
Secondary Accession Numbers
  • HMDB31261
Metabolite Identification
Common Name(2E,6E)-2,6-Nonadienal
Description(2E,6E)-2,6-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 (2E,6E)-2,6-Nonadienal is a citrus, cucumber, and fresh tasting compound (2E,6E)-2,6-Nonadienal has been detected, but not quantified in, several different foods, such as crustaceans, fats and oils, fishes, fruits, and green vegetables. This could make (2E,6E)-2,6-nonadienal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (2E,6E)-2,6-Nonadienal.
Structure
Data?1677000013
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031261 ((2E,6E)-2,6-Nonadienal)

  Mrv0541 05061305502D          

 10  9  0  0  0  0            999 V2000
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    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
    0.0000   -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  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031261 ((2E,6E)-2,6-Nonadienal)

HMDB0031261
     RDKit          3D
(2E,6E)-2,6-Nonadienal
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.6336    0.0310   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    0.6103   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -0.4425   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088   -0.8482   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -0.2946    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    0.3335    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -0.6986    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -0.5977    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    0.5034   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119    0.5247   -1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -0.3058    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    0.8106   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -0.8471   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    1.3084   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.1780    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -0.8939   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -1.6601   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -1.1382    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    0.3933    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    0.6859    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    1.2094    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -1.6011    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -1.3996   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    1.3299   -0.7847 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  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
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 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 HMDB0031261 ((2E,6E)-2,6-Nonadienal)

  Mrv0541 05061305502D          

 10  9  0  0  0  0            999 V2000
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    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
    0.0000   -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  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031261

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
HZYHMHHBBBSGHB-KPDBFRNYSA-N

> <FORMULA>
C9H14O

> <MOLECULAR_WEIGHT>
138.2069

> <EXACT_MASS>
138.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.647461776218456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6Z)-nona-2,6-dienal

> <ALOGPS_LOGP>
3.13

> <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>
-4.231357459404604

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.1611

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-nonadienal, (E,Z)-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031261 ((2E,6E)-2,6-Nonadienal)

HMDB0031261
     RDKit          3D
(2E,6E)-2,6-Nonadienal
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.6336    0.0310   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    0.6103   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -0.4425   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088   -0.8482   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -0.2946    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    0.3335    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -0.6986    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -0.5977    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    0.5034   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119    0.5247   -1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -0.3058    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    0.8106   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -0.8471   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    1.3084   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.1780    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -0.8939   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -1.6601   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -1.1382    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    0.3933    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    0.6859    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    1.2094    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -1.6011    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -1.3996   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    1.3299   -0.7847 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  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
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 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 HMDB0031261 ((2E,6E)-2,6-Nonadienal)

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       1.540  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -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 HMDB0031261 ((2E,6E)-2,6-Nonadienal)

COMPND    HMDB0031261
HETATM    1  C1  UNL     1       3.634   0.031  -0.710  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.214   0.610  -0.654  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.246  -0.443  -0.976  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.309  -0.848  -0.167  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.107  -0.295   1.181  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.298   0.334   1.307  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.323  -0.699   1.056  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.191  -0.598   0.085  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.247   0.503  -0.829  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.112   0.525  -1.735  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.960  -0.306   0.301  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.366   0.811  -1.014  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.660  -0.847  -1.390  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.194   1.308  -1.563  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.057   1.178   0.259  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.362  -0.894  -1.989  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.370  -1.660  -0.529  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.096  -1.138   1.941  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.887   0.393   1.513  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.343   0.686   2.377  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.318   1.209   0.673  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.375  -1.601   1.705  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.938  -1.400  -0.060  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.578   1.330  -0.785  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    8   22
CONECT    8    9   23
CONECT    9   10   10   24
END
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SMILES for HMDB0031261 ((2E,6E)-2,6-Nonadienal)

CC\C=C/CC\C=C/C=O
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INCHI for HMDB0031261 ((2E,6E)-2,6-Nonadienal)

InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E,6E)-Nona-2,6-dien-1-alHMDB
(e,e)-2,6-NonadienalHMDB
2,6-trans,trans-NonadienalHMDB
2-trans,6-trans-NonadienalHMDB
2-trans-6-trans-NonadienalHMDB
FEMA 3766HMDB
trans,trans-2,6-NonadienalHMDB
trans-2-trans-6-NonadienalHMDB
Chemical FormulaC9H14O
Average Molecular Weight138.2069
Monoisotopic Molecular Weight138.10446507
IUPAC Name(2Z,6Z)-nona-2,6-dienal
Traditional Name2,6-nonadienal, (E,Z)-
CAS Registry Number17587-33-6
SMILES
CC\C=C/CC\C=C/C=O
InChI Identifier
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7-
InChI KeyHZYHMHHBBBSGHB-KPDBFRNYSA-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 locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point57.00 °C. @ 0.60 mm HgThe Good Scents Company Information System
Water Solubility318.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.799 (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 IDFDB003301
KNApSAcK IDNot Available
Chemspider ID30776895
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound88369124
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1038171
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.. .