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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:57 UTC

Update Date

2022-03-07 02:52:45 UTC

HMDB ID

HMDB0030939

Secondary Accession Numbers

HMDB30939

Metabolite Identification

Common Name

alpha-Triticene

Description

alpha-Triticene, also known as α-triticene, 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. Based on a literature review a small amount of articles have been published on alpha-Triticene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0030939
     RDKit          3D
alpha-Triticene
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.1092   -1.9543   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -0.9337   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -0.2420   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823    0.7362    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    1.3093    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3187    2.2805    1.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.7698    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    0.4005   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    0.6346    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -0.5556    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -0.3568    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    0.7932    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.8972    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -0.3451    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680   -0.6482   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    0.5079   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899   -2.1385   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -2.5371   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2168   -0.5562   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292    1.1379    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    1.0382    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -0.8842    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -1.6701   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    0.1130   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    1.3436   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.8877    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938    1.5567   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -0.7959   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -1.4611    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -1.2954    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -0.3082    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    0.6561   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    1.7568    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    1.1575    2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    1.7410    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -0.2058    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -1.2269    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -1.6026   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -0.8413   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    1.2034   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    0.0739   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.1039   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

  Mrv0541 05061305362D          

 16 15  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.0947    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
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    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
   12.8092    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  2  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030939

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(=C)\C=C/C=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-3-4-5-6-7-8-9-10-12-15(2)13-11-14-16/h11,13-14H,2-10,12H2,1H3/b13-11-

> <INCHI_KEY>
STNNDCBSPFQUIQ-QBFSEMIESA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.019487405677985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-4-methylidenetetradec-2-enal

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
5.146025970333334

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.188122260396697

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
72.37559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-methylidenetetradec-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030939
     RDKit          3D
alpha-Triticene
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.1092   -1.9543   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -0.9337   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -0.2420   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823    0.7362    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    1.3093    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3187    2.2805    1.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.7698    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    0.4005   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    0.6346    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -0.5556    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -0.3568    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    0.7932    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.8972    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -0.3451    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680   -0.6482   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    0.5079   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899   -2.1385   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -2.5371   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2168   -0.5562   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292    1.1379    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    1.0382    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -0.8842    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -1.6701   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    0.1130   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    1.3436   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.8877    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938    1.5567   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -0.7959   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -1.4611    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -1.2954    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -0.3082    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    0.6561   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    1.7568    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    1.1575    2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    1.7410    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -0.2058    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -1.2269    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -1.6026   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -0.8413   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    1.2034   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    0.0739   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.1039   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

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       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.909   3.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.577   3.795   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      23.911   3.025   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   15                                                            
CONECT    3    1    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   12                                                       
CONECT   11   13   14                                                       
CONECT   12   10   15                                                       
CONECT   13   11   15                                                       
CONECT   14   11   16                                                       
CONECT   15    2   12   13                                                  
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0030939
HETATM    1  C1  UNL     1      -4.109  -1.954  -1.485  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.143  -0.934  -0.586  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.374  -0.242  -0.524  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.682   0.736   0.267  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.839   1.309   1.244  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.319   2.281   1.922  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.871  -0.770   0.126  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.104   0.400  -0.410  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.807   0.635   0.328  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.070  -0.556   0.214  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.399  -0.357   0.929  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.189   0.793   0.388  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.474   0.897   1.158  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.300  -0.345   1.046  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.668  -0.648  -0.377  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.459   0.508  -0.932  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.990  -2.139  -2.050  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.242  -2.537  -1.612  1.00  0.00           H  
HETATM   19  H3  UNL     1      -6.217  -0.556  -1.243  1.00  0.00           H  
HETATM   20  H4  UNL     1      -6.729   1.138   0.130  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.868   1.038   1.488  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.898  -0.884   1.212  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.179  -1.670  -0.161  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.876   0.113  -1.497  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.629   1.344  -0.499  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.063   0.888   1.385  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.294   1.557  -0.052  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.270  -0.796  -0.848  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.415  -1.461   0.663  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.971  -1.295   0.716  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.253  -0.308   2.017  1.00  0.00           H  
HETATM   32  H16 UNL     1       2.428   0.656  -0.680  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.639   1.757   0.453  1.00  0.00           H  
HETATM   34  H18 UNL     1       3.256   1.158   2.206  1.00  0.00           H  
HETATM   35  H19 UNL     1       4.102   1.741   0.766  1.00  0.00           H  
HETATM   36  H20 UNL     1       5.280  -0.206   1.590  1.00  0.00           H  
HETATM   37  H21 UNL     1       3.822  -1.227   1.540  1.00  0.00           H  
HETATM   38  H22 UNL     1       5.266  -1.603  -0.405  1.00  0.00           H  
HETATM   39  H23 UNL     1       3.768  -0.841  -0.957  1.00  0.00           H  
HETATM   40  H24 UNL     1       5.829   1.203  -0.176  1.00  0.00           H  
HETATM   41  H25 UNL     1       6.353   0.074  -1.449  1.00  0.00           H  
HETATM   42  H26 UNL     1       4.855   1.104  -1.660  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3    7
CONECT    3    4    4   19
CONECT    4    5   20
CONECT    5    6    6   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   16   38   39
CONECT   16   40   41   42
END

HMDB0030939
     RDKit          3D
alpha-Triticene
 42 41  0  0  0  0  0  0  0  0999 V2000
   -4.1092   -1.9543   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -0.9337   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -0.2420   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823    0.7362    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    1.3093    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3187    2.2805    1.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.7698    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    0.4005   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    0.6346    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -0.5556    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -0.3568    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    0.7932    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.8972    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -0.3451    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680   -0.6482   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    0.5079   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899   -2.1385   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -2.5371   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2168   -0.5562   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292    1.1379    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    1.0382    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -0.8842    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -1.6701   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    0.1130   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    1.3436   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.8877    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938    1.5567   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -0.7959   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -1.4611    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -1.2954    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -0.3082    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    0.6561   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    1.7568    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    1.1575    2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    1.7410    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -0.2058    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -1.2269    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -1.6026   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -0.8413   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    1.2034   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    0.0739   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.1039   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Triticene	Generator
Α-triticene	Generator
4-Methylene-(2E)-2-tetradecenal	HMDB

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

(2Z)-4-methylidenetetradec-2-enal

Traditional Name

(2Z)-4-methylidenetetradec-2-enal

CAS Registry Number

85769-28-4

SMILES

CCCCCCCCCCC(=C)\C=C/C=O

InChI Identifier

InChI=1S/C15H26O/c1-3-4-5-6-7-8-9-10-12-15(2)13-11-14-16/h11,13-14H,2-10,12H2,1H3/b13-11-

InChI Key

STNNDCBSPFQUIQ-QBFSEMIESA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030939)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030939)

Source

Endogenous

Endogenous (HMDB: HMDB0030939)

Plant

Poaceae (HMDB: HMDB0030939)

Animal

Animal (HMDB: HMDB0030939)

Exogenous

Food

Food (HMDB: HMDB0030939)

Cereal and cereal product

Cereal

Wheat (FooDB: FOOD00561)
Common wheat (FooDB: FOOD00187)

Exogenous (HMDB: HMDB0030939)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030939)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030939)

Lipid metabolism pathway (HMDB: HMDB0030939)

Cellular process

Cell signaling (HMDB: HMDB0030939)

Biochemical process

Lipid transport (HMDB: HMDB0030939)

Role

Biological role

Energy source (HMDB: HMDB0030939)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030939)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00019 g/L	ALOGPS
logP	6.09	ALOGPS
logP	5.15	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	72.38 m³·mol⁻¹	ChemAxon
Polarizability	29.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	157.597	31661259
DarkChem	[M-H]-	155.707	31661259
DeepCCS	[M+H]+	164.503	30932474
DeepCCS	[M-H]-	160.636	30932474
DeepCCS	[M-2H]-	197.902	30932474
DeepCCS	[M+Na]+	173.564	30932474
AllCCS	[M+H]+	162.6	32859911
AllCCS	[M+H-H2O]+	159.1	32859911
AllCCS	[M+NH4]+	165.9	32859911
AllCCS	[M+Na]+	166.8	32859911
AllCCS	[M-H]-	162.6	32859911
AllCCS	[M+Na-2H]-	163.9	32859911
AllCCS	[M+HCOO]-	165.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Triticene	CCCCCCCCCCC(=C)\C=C/C=O	2173.2	Standard polar	33892256
alpha-Triticene	CCCCCCCCCCC(=C)\C=C/C=O	1625.2	Standard non polar	33892256
alpha-Triticene	CCCCCCCCCCC(=C)\C=C/C=O	1770.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Triticene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0032-9500000000-09208d04f569ee6b195e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Triticene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Triticene 10V, Positive-QTOF	splash10-00di-1490000000-b739f36c64163da080d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Triticene 20V, Positive-QTOF	splash10-0adi-8950000000-7b4450aef7764bc6521b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Triticene 40V, Positive-QTOF	splash10-0596-9300000000-a0f086d9d22725f1c6ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Triticene 10V, Negative-QTOF	splash10-00di-0090000000-bb61d7d25cb096ab791d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Triticene 20V, Negative-QTOF	splash10-00di-1190000000-8ef8afb7114410568917	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Triticene 40V, Negative-QTOF	splash10-0006-9520000000-19df85fa2cd0fe779415	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Triticene 10V, Positive-QTOF	splash10-00sj-9310000000-debe0bd0a0898b05c55d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Triticene 20V, Positive-QTOF	splash10-0apj-9100000000-343af4e7fc557d9c332d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Triticene 40V, Positive-QTOF	splash10-069u-9000000000-736b0471bdd01f37f8cd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Triticene 10V, Negative-QTOF	splash10-00di-0190000000-a3bc19c31190db562651	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Triticene 20V, Negative-QTOF	splash10-00di-3190000000-c9a496ac796a3f2c62a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Triticene 40V, Negative-QTOF	splash10-05tf-9810000000-a5ad226b6af9745bf5dc	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002913

KNApSAcK ID

C00058229

Chemspider ID

30776868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751102

PDB ID

Not Available

ChEBI ID

172312

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for alpha-Triticene (HMDB0030939)

MOL for HMDB0030939 (alpha-Triticene)

3D MOL for HMDB0030939 (alpha-Triticene)

3D SDF for HMDB0030939 (alpha-Triticene)

3D-SDF for HMDB0030939 (alpha-Triticene)

PDB for HMDB0030939 (alpha-Triticene)

3D PDB for HMDB0030939 (alpha-Triticene)

SMILES for HMDB0030939 (alpha-Triticene)

INCHI for HMDB0030939 (alpha-Triticene)

Structure for HMDB0030939 (alpha-Triticene)

3D Structure for HMDB0030939 (alpha-Triticene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra