Hmdb loader

Showing metabocard for 2-Tridecenal (HMDB0037275)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:05 UTC
Update Date2023-02-21 17:25:45 UTC
HMDB IDHMDB0037275
Secondary Accession Numbers
  • HMDB37275
Metabolite Identification
Common Name2-Tridecenal
Description2-Tridecenal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, 2-tridecenal is considered to be a fatty aldehyde. Based on a literature review a small amount of articles have been published on 2-Tridecenal.
Structure
Data?1677000345
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037275 (2-Tridecenal)


  Mrv0541 05061309412D          

 14 13  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    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  1  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  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0037275 (2-Tridecenal)

HMDB0037275
     RDKit          3D
2-Tridecenal
 38 37  0  0  0  0  0  0  0  0999 V2000
   -5.0449    1.2947   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    1.1578   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -0.2802   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -0.8417    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -0.0838    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -0.1013    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -1.4839    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.4325   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -0.6640    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -0.6962   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    0.0773    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406    1.1595   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    1.9116    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552    2.9251   -0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310    0.9320    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059    2.3733   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762    0.7965   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236    1.8285   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    1.4411   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -0.4324   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473   -0.8685   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -1.8916    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -0.8593    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -0.6068    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    0.9501    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    0.4050    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    0.5045   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -2.1194   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -1.9778    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -2.4826   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -0.9498   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -1.1262    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    0.3836    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -1.7641   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.2956   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514   -0.2518    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    1.4644   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556    1.6044    1.2613 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
M  END
Download

3D SDF for HMDB0037275 (2-Tridecenal)


  Mrv0541 05061309412D          

 14 13  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    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  1  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  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037275

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3/b12-11+

> <INCHI_KEY>
VMUNAKQXJLHODT-VAWYXSNFSA-N

> <FORMULA>
C13H24O

> <MOLECULAR_WEIGHT>
196.3291

> <EXACT_MASS>
196.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.401519351673535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-tridec-2-enal

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
4.7620840200000005

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203792945095838

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
63.4485

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tridecenal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037275 (2-Tridecenal)

HMDB0037275
     RDKit          3D
2-Tridecenal
 38 37  0  0  0  0  0  0  0  0999 V2000
   -5.0449    1.2947   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    1.1578   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -0.2802   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -0.8417    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -0.0838    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -0.1013    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -1.4839    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -1.4325   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -0.6640    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -0.6962   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    0.0773    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406    1.1595   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    1.9116    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552    2.9251   -0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310    0.9320    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059    2.3733   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762    0.7965   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236    1.8285   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    1.4411   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -0.4324   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473   -0.8685   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -1.8916    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -0.8593    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -0.6068    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    0.9501    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    0.4050    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    0.5045   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -2.1194   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -1.9778    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -2.4826   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -0.9498   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -1.1262    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    0.3836    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -1.7641   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.2956   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514   -0.2518    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    1.4644   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556    1.6044    1.2613 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
M  END
Download

PDB for HMDB0037275 (2-Tridecenal)

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       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.911   6.105   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      23.911   7.645   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   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0037275 (2-Tridecenal)

COMPND    HMDB0037275
HETATM    1  C1  UNL     1      -5.045   1.295  -0.050  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.769   1.158  -0.854  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.306  -0.280  -0.897  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.025  -0.842   0.464  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.949  -0.084   1.201  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.633  -0.101   0.450  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.113  -1.484   0.238  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.191  -1.432  -0.520  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.266  -0.664   0.183  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.527  -0.696  -0.685  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.560   0.077   0.054  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.141   1.159  -0.436  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.146   1.912   0.285  1.00  0.00           C  
HETATM   14  O1  UNL     1       6.655   2.925  -0.236  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.931   0.932   0.993  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.306   2.373  -0.013  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.876   0.796  -0.587  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.024   1.829  -0.392  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.019   1.441  -1.898  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.444  -0.432  -1.542  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.147  -0.868  -1.326  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.713  -1.892   0.336  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.957  -0.859   1.060  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.778  -0.607   2.165  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.212   0.950   1.415  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.089   0.405   1.158  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.643   0.505  -0.462  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.802  -2.119  -0.372  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.009  -1.978   1.224  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.499  -2.483  -0.750  1.00  0.00           H  
HETATM   31  H17 UNL     1       0.944  -0.950  -1.512  1.00  0.00           H  
HETATM   32  H18 UNL     1       2.457  -1.126   1.161  1.00  0.00           H  
HETATM   33  H19 UNL     1       1.929   0.384   0.328  1.00  0.00           H  
HETATM   34  H20 UNL     1       3.821  -1.764  -0.798  1.00  0.00           H  
HETATM   35  H21 UNL     1       3.343  -0.296  -1.681  1.00  0.00           H  
HETATM   36  H22 UNL     1       4.851  -0.252   1.030  1.00  0.00           H  
HETATM   37  H23 UNL     1       4.824   1.464  -1.422  1.00  0.00           H  
HETATM   38  H24 UNL     1       6.456   1.604   1.261  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   12   36
CONECT   12   13   37
CONECT   13   14   14   38
END
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SMILES for HMDB0037275 (2-Tridecenal)

CCCCCCCCCC\C=C\C=O
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INCHI for HMDB0037275 (2-Tridecenal)

InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3/b12-11+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-TRIDECEN-1-alHMDB
FEMA 3082HMDB
Tridec-2-enalHMDB
Chemical FormulaC13H24O
Average Molecular Weight196.3291
Monoisotopic Molecular Weight196.18271539
IUPAC Name(2E)-tridec-2-enal
Traditional Name2-tridecenal
CAS Registry Number7774-82-5
SMILES
CCCCCCCCCC\C=C\C=O
InChI Identifier
InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3/b12-11+
InChI KeyVMUNAKQXJLHODT-VAWYXSNFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty aldehydes
Direct ParentFatty aldehydes
Alternative Parents
Substituents
  • Fatty aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point115.00 to 118.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP5.357 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00061 g/LALOGPS
logP5.89ALOGPS
logP4.76ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity63.45 m³·mol⁻¹ChemAxon
Polarizability26.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.05531661259
DarkChem[M-H]-150.9331661259
DeepCCS[M+H]+155.55330932474
DeepCCS[M-H]-151.71430932474
DeepCCS[M-2H]-189.57630932474
DeepCCS[M+Na]+165.01630932474
AllCCS[M+H]+152.232859911
AllCCS[M+H-H2O]+148.532859911
AllCCS[M+NH4]+155.632859911
AllCCS[M+Na]+156.532859911
AllCCS[M-H]-155.832859911
AllCCS[M+Na-2H]-157.232859911
AllCCS[M+HCOO]-158.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-TridecenalCCCCCCCCCC\C=C\C=O1927.8Standard polar33892256
2-TridecenalCCCCCCCCCC\C=C\C=O1541.3Standard non polar33892256
2-TridecenalCCCCCCCCCC\C=C\C=O1567.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Tridecenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-07vl-9300000000-4eb7db1e5bcc6859ccba2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Tridecenal 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 - 2-Tridecenal 10V, Positive-QTOFsplash10-0002-0900000000-da8cb07cabd99dde037d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecenal 20V, Positive-QTOFsplash10-0002-7900000000-a7fd31326e0351f2eb402016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecenal 40V, Positive-QTOFsplash10-052f-9200000000-7d0e1d9b25a26d09411d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecenal 10V, Negative-QTOFsplash10-0002-0900000000-deb0829e7d1010b7200c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecenal 20V, Negative-QTOFsplash10-0002-0900000000-952f48fc5943ffd27d302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecenal 40V, Negative-QTOFsplash10-0006-9600000000-b06328fb9285c0c390ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecenal 10V, Negative-QTOFsplash10-0002-0900000000-0aabd1950ae8a7ae425b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecenal 20V, Negative-QTOFsplash10-0002-0900000000-73690508931cbe13fe9d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecenal 40V, Negative-QTOFsplash10-014i-9500000000-39307eff5cf4a418bbe22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecenal 10V, Positive-QTOFsplash10-00ls-9100000000-6b2da546d77293c6d19c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecenal 20V, Positive-QTOFsplash10-0api-9000000000-67b5ee47d8621896cbb72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecenal 40V, Positive-QTOFsplash10-0536-9000000000-8cbcfab1e235aa1063582021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB016293
KNApSAcK IDNot Available
Chemspider ID4446484
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283363
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005061
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.