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Showing metabocard for (E)-2-octenal (HMDB0013809)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-05-18 15:59:03 UTC
Update Date2021-10-13 05:41:16 UTC
HMDB IDHMDB0013809
Secondary Accession Numbers
  • HMDB13809
Metabolite Identification
Common Name(E)-2-octenal
Description(E)-2-octenal, also known as 2-octen-1-al or (2E)-oct-2-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 (E)-2-octenal is a green tasting compound (E)-2-octenal is found, on average, in the highest concentration within black walnuts (Juglans nigra) (E)-2-octenal has also been detected, but not quantified in, burdocks (Arctium lappa). This could make (e)-2-octenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-2-octenal.
Structure
Data?1582753145
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013809 ((E)-2-octenal)

16900
  Mrv1652303102016532D          

 23 22  0  0  0  0            999 V2000
    1.6501    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9807   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223    0.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8095    0.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107    0.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  3  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
Download

3D MOL for HMDB0013809 ((E)-2-octenal)

HMDB0013809
     RDKit          3D
(E)-2-octenal
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.6997    0.0984    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    0.5757    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -0.3363   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    0.0547    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -0.9105   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.6154   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404    0.3880    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.6652    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    1.6297    1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095   -0.3563   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    0.9118    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -0.6624    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    0.4635    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    1.6370    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -0.2438   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -1.3976    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.0826   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -0.0236    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -1.9526   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -0.8468   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -1.2190   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    1.0050    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    0.0527   -0.1171 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  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
M  END
Download

3D SDF for HMDB0013809 ((E)-2-octenal)

16900
  Mrv1652303102016532D          

 23 22  0  0  0  0            999 V2000
    1.6501    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9807   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223    0.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8095    0.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107    0.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  3  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013809

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3

> <INCHI_KEY>
LVBXEMGDVWVTGY-UHFFFAOYSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.652047891264008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oct-2-enal

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.539240695

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203791739384459

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.4435

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octenal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0013809 ((E)-2-octenal)

HMDB0013809
     RDKit          3D
(E)-2-octenal
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.6997    0.0984    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    0.5757    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -0.3363   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    0.0547    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -0.9105   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.6154   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404    0.3880    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.6652    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    1.6297    1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095   -0.3563   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    0.9118    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -0.6624    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    0.4635    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    1.6370    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -0.2438   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -1.3976    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.0826   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -0.0236    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -1.9526   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -0.8468   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -1.2190   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    1.0050    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    0.0527   -0.1171 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  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
M  END
Download

PDB for HMDB0013809 ((E)-2-octenal)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 16900                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  O   UNK     0       3.080   0.862   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.083   0.862   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.749   0.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.417   0.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.416   0.862   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.751   0.862   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.082   0.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.748   0.862   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414   0.092   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      11.697   1.594   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0      10.469   1.594   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       9.136  -0.639   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0      10.363  -0.639   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      11.803  -0.639   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      13.031  -0.639   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       9.029   1.594   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       7.802   1.594   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      14.228   0.036   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      14.578   1.340   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      13.273   1.689   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       7.082  -0.862   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       5.748   1.817   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.414  -0.862   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2    3    4   10   11                                             
CONECT    3    2    5   12   13                                             
CONECT    4    2    6   14   15                                             
CONECT    5    3    7   16   17                                             
CONECT    6    4   18   19   20                                             
CONECT    7    5    8   21                                                  
CONECT    8    7    9   22                                                  
CONECT    9    1    8   23                                                  
CONECT   10    2                                                            
CONECT   11    2                                                            
CONECT   12    3                                                            
CONECT   13    3                                                            
CONECT   14    4                                                            
CONECT   15    4                                                            
CONECT   16    5                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
CONECT   19    6                                                            
CONECT   20    6                                                            
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END
Download

3D PDB for HMDB0013809 ((E)-2-octenal)

COMPND    HMDB0013809
HETATM    1  C1  UNL     1      -3.700   0.098   0.334  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.298   0.576   0.645  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.350  -0.336  -0.121  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.105   0.055   0.118  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.940  -0.911  -0.684  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.369  -0.615  -0.522  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.740   0.388   0.251  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.157   0.665   0.400  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.494   1.630   1.143  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.710  -0.356  -0.657  1.00  0.00           H  
HETATM   11  H2  UNL     1      -4.450   0.912   0.453  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.946  -0.662   1.132  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.072   0.463   1.736  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.134   1.637   0.385  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.614  -0.244  -1.193  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.501  -1.398   0.159  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.264   1.083  -0.276  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.311  -0.024   1.209  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.780  -1.953  -0.294  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.616  -0.847  -1.750  1.00  0.00           H  
HETATM   21  H12 UNL     1       3.132  -1.219  -1.034  1.00  0.00           H  
HETATM   22  H13 UNL     1       1.998   1.005   0.772  1.00  0.00           H  
HETATM   23  H14 UNL     1       4.867   0.053  -0.117  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9    9   23
END
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SMILES for HMDB0013809 ((E)-2-octenal)

[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
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INCHI for HMDB0013809 ((E)-2-octenal)

InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Octen-1-alChEBI
2-OctenalChEBI
Oct-2-en-1-alChEBI
(2E)-Oct-2-enalHMDB
(e)-2-Octen-1-alHMDB
(e)-Oct-2-enalHMDB
2-(e)-OctenalHMDB
2-trans-OctenalHMDB
Oct-(e)-2-enalHMDB
Oct-2(e)-enalHMDB
Octene-1-oxideHMDB
trans-2-Octen-1-alHMDB
trans-2-OctenalHMDB
trans-Oct-2-enalHMDB
trans-Octen-2-alHMDB
2-Octenal, (e)-isomerHMDB
2-Octenal, (Z)-isomerHMDB
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Nameoct-2-enal
Traditional Name2-octenal
CAS Registry Number2548-87-0
SMILES
[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
InChI Identifier
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3
InChI KeyLVBXEMGDVWVTGY-UHFFFAOYSA-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 Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point84.00 to 86.00 °C. @ 19.00 mm HgThe Good Scents Company Information System
Water Solubility612.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.809 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.36 g/LALOGPS
logP2.92ALOGPS
logP2.54ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.44 m³·mol⁻¹ChemAxon
Polarizability15.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.90131661259
DarkChem[M-H]-126.17931661259
DeepCCS[M+H]+138.38830932474
DeepCCS[M-H]-136.49230932474
DeepCCS[M-2H]-169.94330932474
DeepCCS[M+Na]+144.2330932474
AllCCS[M+H]+131.232859911
AllCCS[M+H-H2O]+127.032859911
AllCCS[M+NH4]+135.132859911
AllCCS[M+Na]+136.332859911
AllCCS[M-H]-134.732859911
AllCCS[M+Na-2H]-137.332859911
AllCCS[M+HCOO]-140.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-2-octenal[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]1560.6Standard polar33892256
(E)-2-octenal[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]1028.3Standard non polar33892256
(E)-2-octenal[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]1045.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-octenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-e3aee66f8b30ba754b492017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-octenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 10V, Positive-QTOFsplash10-004i-2900000000-90369d80f90b494830952015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 20V, Positive-QTOFsplash10-056r-9700000000-cff7c8fbd5b50e5e32472015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 40V, Positive-QTOFsplash10-052f-9000000000-2683c96c0442812272d62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 10V, Negative-QTOFsplash10-004i-0900000000-103526bc6f30f2b245fd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 20V, Negative-QTOFsplash10-004i-2900000000-e18bb5ca1350b17b698f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 40V, Negative-QTOFsplash10-0006-9100000000-0faef9b6735e39b917e62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 10V, Positive-QTOFsplash10-0a59-9000000000-3396fa5220de0e2939d02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 20V, Positive-QTOFsplash10-0a4l-9000000000-2635f56b442a7f92f08d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 40V, Positive-QTOFsplash10-052f-9000000000-d9f88be14d74c695b3862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 10V, Negative-QTOFsplash10-004i-0900000000-b08da4d2091aa16d3bd82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 20V, Negative-QTOFsplash10-0005-9100000000-bca2dcaa4070e3100f202021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 40V, Negative-QTOFsplash10-0gb9-9000000000-bf01fbc2316de3c79c962021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal
    • Zhang, S., Liu, L...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004121
KNApSAcK IDC00029316
Chemspider ID16014
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16900
PDB IDNot Available
ChEBI ID61725
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1452211
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Chikazawa M, Otaki N, Shibata T, Miyashita H, Kawai Y, Maruyama S, Toyokuni S, Kitaura Y, Matsuda T, Uchida K: Multispecificity of immunoglobulin M antibodies raised against advanced glycation end products: involvement of electronegative potential of antigens. J Biol Chem. 2013 May 10;288(19):13204-14. doi: 10.1074/jbc.M113.452177. Epub 2013 Mar 29. [PubMed:23543734 ]