Hmdb loader

Showing metabocard for (2E,4Z,7Z)-2,4,7-Tridecatrienal (HMDB0033545)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:16:59 UTC
Update Date2023-02-21 17:23:23 UTC
HMDB IDHMDB0033545
Secondary Accession Numbers
  • HMDB33545
Metabolite Identification
Common Name(2E,4Z,7Z)-2,4,7-Tridecatrienal
Description(2E,4Z,7Z)-2,4,7-Tridecatrienal 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, (2E,4Z,7Z)-2,4,7-tridecatrienal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on (2E,4Z,7Z)-2,4,7-Tridecatrienal.
Structure
Data?1677000203
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033545 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)


  Mrv0541 05061307112D          

 14 13  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    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
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.8230    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  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
 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 HMDB0033545 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)

HMDB0033545
     RDKit          3D
(2E,4Z,7Z)-2,4,7-Tridecatrienal
 34 33  0  0  0  0  0  0  0  0999 V2000
   -5.2047   -0.1778   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    0.9716    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.0232   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -0.2057   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -0.4431    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    0.7200    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.6594    1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -0.5833    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -0.4373    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -0.5184    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -0.3799   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308   -0.4655   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8026   -0.3126   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195   -0.3953   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794    0.1587   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -0.9689    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755   -0.6575   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    1.0002    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669    1.9134   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    1.9683   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378    1.0502   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -1.0691   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.0957   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -0.5047    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -1.4178    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    1.6908    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    1.6096    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -1.5075    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -0.6887    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -0.2575   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -0.7010    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -0.1989   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -0.6460    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -0.1333   -2.2749 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  0
  7  8  1  0
  8  9  1  0
  9 10  2  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
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
M  END
Download

3D SDF for HMDB0033545 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)


  Mrv0541 05061307112D          

 14 13  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    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
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.8230    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  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
 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>
HMDB0033545

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-7,9-13H,2-5,8H2,1H3/b7-6-,10-9+,12-11+

> <INCHI_KEY>
BIXIZZVISIZZDM-DFHZKIAOSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.88660561534033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,7Z)-trideca-2,4,7-trienal

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
4.038240706666667

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.147747757008084

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
65.68169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,7Z)-trideca-2,4,7-trienal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033545 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)

HMDB0033545
     RDKit          3D
(2E,4Z,7Z)-2,4,7-Tridecatrienal
 34 33  0  0  0  0  0  0  0  0999 V2000
   -5.2047   -0.1778   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    0.9716    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.0232   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -0.2057   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -0.4431    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    0.7200    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.6594    1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -0.5833    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -0.4373    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -0.5184    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -0.3799   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308   -0.4655   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8026   -0.3126   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195   -0.3953   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794    0.1587   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -0.9689    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755   -0.6575   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    1.0002    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669    1.9134   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    1.9683   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378    1.0502   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -1.0691   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.0957   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -0.5047    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -1.4178    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    1.6908    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    1.6096    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -1.5075    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -0.6887    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -0.2575   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -0.7010    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -0.1989   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -0.6460    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -0.1333   -2.2749 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  0
  7  8  1  0
  8  9  1  0
  9 10  2  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
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
M  END
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PDB for HMDB0033545 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)

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      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.311   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.311   2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.977   3.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.977   4.826   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.644   5.596   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.644   7.136   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 HMDB0033545 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)

COMPND    HMDB0033545
HETATM    1  C1  UNL     1      -5.205  -0.178  -0.120  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.288   0.972   0.176  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.100   1.023  -0.766  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.259  -0.206  -0.701  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.686  -0.443   0.710  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.879   0.720   1.022  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.400   0.659   1.285  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.145  -0.583   1.290  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.228  -0.437   0.243  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.496  -0.518   0.512  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.549  -0.380  -0.485  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.831  -0.466  -0.191  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.803  -0.313  -1.261  1.00  0.00           C  
HETATM   14  O1  UNL     1       8.020  -0.395  -0.973  1.00  0.00           O  
HETATM   15  H1  UNL     1      -6.279   0.159  -0.112  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.132  -0.969   0.671  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.975  -0.657  -1.089  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.987   1.000   1.222  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.867   1.913  -0.015  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.579   1.968  -0.628  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.538   1.050  -1.794  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.902  -1.069  -0.995  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.421  -0.096  -1.397  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.617  -0.505   1.357  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.236  -1.418   0.659  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.428   1.691   1.027  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.934   1.610   1.514  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.652  -1.507   1.036  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.728  -0.689   2.263  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.887  -0.257  -0.766  1.00  0.00           H  
HETATM   31  H17 UNL     1       3.794  -0.701   1.545  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.270  -0.199  -1.512  1.00  0.00           H  
HETATM   33  H19 UNL     1       6.132  -0.646   0.829  1.00  0.00           H  
HETATM   34  H20 UNL     1       6.511  -0.133  -2.275  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    7   26
CONECT    7    8   27
CONECT    8    9   28   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   13   33
CONECT   13   14   14   34
END
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SMILES for HMDB0033545 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)

CCCCC\C=C/C\C=C\C=C\C=O
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INCHI for HMDB0033545 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)

InChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-7,9-13H,2-5,8H2,1H3/b7-6-,10-9+,12-11+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e,Z,Z)-2,4,7-TridecatrienalHMDB
(e,Z,Z)-Trideca-2,4,7-trienalHMDB
2-trans, 4-cis, 7-cis-TridecatrienalHMDB
2-trans,4-cis,7-cis-TridecatrienalHMDB
FEMA 3638HMDB
trans,cis,cis-2,4,7-TridecatrienalHMDB
Chemical FormulaC13H20O
Average Molecular Weight192.2973
Monoisotopic Molecular Weight192.151415262
IUPAC Name(2E,4E,7Z)-trideca-2,4,7-trienal
Traditional Name(2E,4E,7Z)-trideca-2,4,7-trienal
CAS Registry Number13552-96-0
SMILES
CCCCC\C=C/C\C=C\C=C\C=O
InChI Identifier
InChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-7,9-13H,2-5,8H2,1H3/b7-6-,10-9+,12-11+
InChI KeyBIXIZZVISIZZDM-DFHZKIAOSA-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 DescriptorsNot Available
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 Point138.00 °C. @ 0.30 mm HgThe Good Scents Company Information System
Water Solubility5.74 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.259 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP5.09ALOGPS
logP4.04ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity65.68 m³·mol⁻¹ChemAxon
Polarizability23.89 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]+154.65931661259
DarkChem[M-H]-152.04531661259
DeepCCS[M+H]+152.49630932474
DeepCCS[M-H]-148.70930932474
DeepCCS[M-2H]-185.8130932474
DeepCCS[M+Na]+161.47430932474
AllCCS[M+H]+148.732859911
AllCCS[M+H-H2O]+144.932859911
AllCCS[M+NH4]+152.332859911
AllCCS[M+Na]+153.332859911
AllCCS[M-H]-152.432859911
AllCCS[M+Na-2H]-153.732859911
AllCCS[M+HCOO]-155.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2E,4Z,7Z)-2,4,7-TridecatrienalCCCCC\C=C/C\C=C\C=C\C=O2203.0Standard polar33892256
(2E,4Z,7Z)-2,4,7-TridecatrienalCCCCC\C=C/C\C=C\C=C\C=O1551.1Standard non polar33892256
(2E,4Z,7Z)-2,4,7-TridecatrienalCCCCC\C=C/C\C=C\C=C\C=O1623.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2E,4Z,7Z)-2,4,7-Tridecatrienal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9600000000-7ad33abc01daa482933a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2E,4Z,7Z)-2,4,7-Tridecatrienal 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 - (2E,4Z,7Z)-2,4,7-Tridecatrienal 10V, Positive-QTOFsplash10-0006-0900000000-9730529b11a792764f8a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Tridecatrienal 20V, Positive-QTOFsplash10-0006-8900000000-47214f12783cafcd06d52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Tridecatrienal 40V, Positive-QTOFsplash10-0k96-9100000000-2b32129754a239e1bfe72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Tridecatrienal 10V, Negative-QTOFsplash10-0006-0900000000-25919a63d7686d36818f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Tridecatrienal 20V, Negative-QTOFsplash10-01ox-0900000000-3805114c37769821a7722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Tridecatrienal 40V, Negative-QTOFsplash10-0006-9700000000-b44b44e5254b28d675c92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Tridecatrienal 10V, Positive-QTOFsplash10-05ru-9300000000-dd43769bf44a587aa1932021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Tridecatrienal 20V, Positive-QTOFsplash10-0aru-9100000000-eabe0e7c28052015ea762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Tridecatrienal 40V, Positive-QTOFsplash10-05r3-9000000000-f8faaaecf77b4186dcec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Tridecatrienal 10V, Negative-QTOFsplash10-0006-0900000000-5611552b2239aae023432021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Tridecatrienal 20V, Negative-QTOFsplash10-0006-1900000000-b79864d85d9e9deada892021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Tridecatrienal 40V, Negative-QTOFsplash10-014l-9500000000-a775c1c091d671bb029c2021-09-24Wishart 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 IDFDB011608
KNApSAcK IDNot Available
Chemspider ID4934666
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6429289
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037201
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.