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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:20:45 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034498

Secondary Accession Numbers

HMDB34498

Metabolite Identification

Common Name

(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene

Description

(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene, also known as TMTT or 4,8,12-trimethyltrideca-1,3,7,11-tetraene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene.

Structure

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

HMDB0034498
     RDKit          3D
(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene
 42 41  0  0  0  0  0  0  0  0999 V2000
    6.7452    1.1561    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673    0.6439    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638    0.9476    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.4267   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751   -0.4173   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    0.7097   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -0.6375   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.3145   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -0.6546    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -1.3532    2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -0.3539    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318    0.3384    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742    0.6565    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267    0.2059   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4326    0.5739   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7041   -0.6779   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606    1.7905    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916    0.9384    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359    0.0177   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679    1.5853    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -1.3199   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -0.7706   -2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    0.1874   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    1.3963    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    1.1197   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -1.0406    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -1.3043   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    0.1895   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -0.6716    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -1.6219    2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -2.2998    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   -1.3217    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113    0.2279    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    1.2971   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -0.2910   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    1.3025    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7070    0.2590    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986    1.6930   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106    0.1384   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678   -0.8945   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -0.1934   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -1.6632   -1.3524 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 15 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

  Mrv1652307232017402D          

 16 15  0  0  0  0            999 V2000
 9996.9334 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6481 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2187 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9334 9998.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3638 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5037 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0773 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7889 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7928 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0742 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5064 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7928 9998.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3594 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0742 9998.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2220 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9375 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034498

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13+

> <INCHI_KEY>
CWLVBFJCJXHUCF-RNPYNJAESA-N

> <FORMULA>
C16H26

> <MOLECULAR_WEIGHT>
218.384

> <EXACT_MASS>
218.203450837

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.132752218812264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraene

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
5.583449406333332

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
77.8551

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034498
     RDKit          3D
(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene
 42 41  0  0  0  0  0  0  0  0999 V2000
    6.7452    1.1561    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673    0.6439    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638    0.9476    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.4267   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751   -0.4173   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    0.7097   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -0.6375   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.3145   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -0.6546    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -1.3532    2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -0.3539    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318    0.3384    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742    0.6565    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267    0.2059   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4326    0.5739   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7041   -0.6779   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606    1.7905    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916    0.9384    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359    0.0177   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679    1.5853    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -1.3199   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -0.7706   -2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    0.1874   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    1.3963    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    1.1197   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -1.0406    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -1.3043   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    0.1895   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -0.6716    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -1.6219    2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -2.2998    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   -1.3217    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113    0.2279    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    1.2971   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -0.2910   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    1.3025    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7070    0.2590    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986    1.6930   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106    0.1384   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678   -0.8945   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -0.1934   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -1.6632   -1.3524 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 15 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                                 23-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUL-20         0                                  
HETATM    1  C   UNK     0    8660.9428661.872   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.2778661.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8659.6088661.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8660.9428663.413   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8663.6128661.872   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8658.2748661.872   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8664.9448661.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8656.9398661.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8666.2808661.872   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8655.6058661.872   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8667.6128661.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8666.2808663.413   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8654.2718661.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8655.6058663.413   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.9488661.872   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8670.2838661.104   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1                                                            
CONECT    5    2    7                                                       
CONECT    6    3    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11   12                                                  
CONECT   10    8   13   14                                                  
CONECT   11    9   15                                                       
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
CONECT   15   11   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0034498
HETATM    1  C1  UNL     1       6.745   1.156   0.892  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.867   0.644   0.054  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.464   0.948   0.251  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.599   0.427  -0.597  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.075  -0.417  -1.677  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.157   0.710  -0.434  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.452  -0.638  -0.226  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.002  -0.315  -0.066  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.605  -0.655   1.054  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.198  -1.353   2.117  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.048  -0.354   1.256  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.632   0.338   0.065  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.074   0.657   0.238  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.027   0.206  -0.540  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.433   0.574  -0.293  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.704  -0.678  -1.678  1.00  0.00           C  
HETATM   17  H1  UNL     1       6.461   1.790   1.715  1.00  0.00           H  
HETATM   18  H2  UNL     1       7.792   0.938   0.757  1.00  0.00           H  
HETATM   19  H3  UNL     1       6.236   0.018  -0.745  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.168   1.585   1.077  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.628  -1.320  -1.354  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.212  -0.771  -2.277  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.697   0.187  -2.394  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.934   1.396   0.388  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.727   1.120  -1.382  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.872  -1.041   0.716  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.663  -1.304  -1.062  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.565   0.190  -0.838  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.939  -0.672   2.544  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.515  -1.622   2.921  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.628  -2.300   1.728  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.617  -1.322   1.388  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.211   0.228   2.179  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.093   1.297  -0.075  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.532  -0.291  -0.852  1.00  0.00           H  
HETATM   36  H20 UNL     1      -4.334   1.302   1.066  1.00  0.00           H  
HETATM   37  H21 UNL     1      -6.707   0.259   0.732  1.00  0.00           H  
HETATM   38  H22 UNL     1      -6.499   1.693  -0.380  1.00  0.00           H  
HETATM   39  H23 UNL     1      -7.111   0.138  -1.061  1.00  0.00           H  
HETATM   40  H24 UNL     1      -5.568  -0.895  -2.324  1.00  0.00           H  
HETATM   41  H25 UNL     1      -3.941  -0.193  -2.324  1.00  0.00           H  
HETATM   42  H26 UNL     1      -4.301  -1.663  -1.352  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   19
CONECT    3    4    4   20
CONECT    4    5    6
CONECT    5   21   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9    9   28
CONECT    9   10   11
CONECT   10   29   30   31
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   14   36
CONECT   14   15   16
CONECT   15   37   38   39
CONECT   16   40   41   42
END

HMDB0034498
     RDKit          3D
(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene
 42 41  0  0  0  0  0  0  0  0999 V2000
    6.7452    1.1561    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673    0.6439    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638    0.9476    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.4267   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751   -0.4173   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    0.7097   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -0.6375   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.3145   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -0.6546    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -1.3532    2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -0.3539    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318    0.3384    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742    0.6565    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267    0.2059   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4326    0.5739   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7041   -0.6779   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606    1.7905    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916    0.9384    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359    0.0177   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679    1.5853    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -1.3199   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -0.7706   -2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    0.1874   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    1.3963    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    1.1197   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -1.0406    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -1.3043   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    0.1895   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -0.6716    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -1.6219    2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -2.2998    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   -1.3217    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113    0.2279    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    1.2971   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -0.2910   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    1.3025    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7070    0.2590    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986    1.6930   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106    0.1384   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678   -0.8945   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -0.1934   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -1.6632   -1.3524 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 15 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
(3E,7E)-4,8,12-Trimethyltrideca 1,3,7,11-tetraene	ChEBI
TMTT	ChEBI
4,8,12-Trimethyl-1,3,7,11-tridecatetraene	HMDB
(3E,7E)-4,8,12-Trimethyltrideca-1,3,7,11-tetraene	HMDB
(e,e)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene	HMDB
(e,e)-4,8,12-Trimethyltrideca-1,3,7,11-tetraene	HMDB
4,8,12-Trimethyl-1,3E,7E,11-tridecatetraene	HMDB
4,8,12-Trimethyltrideca-1,3,7,11-tetraene	HMDB
(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene	MeSH

Chemical Formula

C₁₆H₂₆

Average Molecular Weight

218.384

Monoisotopic Molecular Weight

218.203450837

IUPAC Name

(3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraene

Traditional Name

(3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraene

CAS Registry Number

62235-06-7

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C

InChI Identifier

InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13+

InChI Key

CWLVBFJCJXHUCF-RNPYNJAESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Alkatetraene
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sesquiterpene (CHEBI:74322 )
Hydrocarbons (LMFA11000335 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034498)

Source

Endogenous

Endogenous (HMDB: HMDB0034498)

Plant

Plant (HMDB: HMDB0034498)

Animal

Animal (HMDB: HMDB0034498)

Exogenous

Food

Food (HMDB: HMDB0034498)

Herb and spice

Spice

Cardamom (FooDB: FOOD00074)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Fruit vegetable

Garden tomato (var.) (FooDB: FOOD00173)

Exogenous (HMDB: HMDB0034498)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034498)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034498)

Lipid metabolism pathway (HMDB: HMDB0034498)

Cellular process

Cell signaling (HMDB: HMDB0034498)

Biochemical process

Lipid transport (HMDB: HMDB0034498)

Role

Biological role

Energy source (HMDB: HMDB0034498)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034498)

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	0.0034 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
logP	6.07	ALOGPS
logP	5.58	ChemAxon
logS	-4.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	77.86 m³·mol⁻¹	ChemAxon
Polarizability	29.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	158.809	30932474
DeepCCS	[M-H]-	156.451	30932474
DeepCCS	[M-2H]-	189.843	30932474
DeepCCS	[M+Na]+	164.902	30932474
AllCCS	[M+H]+	158.5	32859911
AllCCS	[M+H-H2O]+	154.8	32859911
AllCCS	[M+NH4]+	161.8	32859911
AllCCS	[M+Na]+	162.8	32859911
AllCCS	[M-H]-	155.9	32859911
AllCCS	[M+Na-2H]-	156.8	32859911
AllCCS	[M+HCOO]-	157.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene	CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C	1806.8	Standard polar	33892256
(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene	CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C	1541.4	Standard non polar	33892256
(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene	CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C	1583.9	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 - (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene 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 - (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene 10V, Positive-QTOF	splash10-0159-8920000000-05d4da74e85b7d36450f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene 20V, Positive-QTOF	splash10-0a5c-9500000000-ac5a6824cdfda011560d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene 40V, Positive-QTOF	splash10-00kf-9100000000-00e0baba1e2172ab2510	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene 10V, Negative-QTOF	splash10-014i-0090000000-e1adb0811ecf5eb55efd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene 20V, Negative-QTOF	splash10-014i-0290000000-6c6c0b1710fe87416858	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene 40V, Negative-QTOF	splash10-00kb-5910000000-4d5e0da0e233cc855c05	2021-09-25	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443227

PDB ID

Not Available

ChEBI ID

74322

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1121551

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 (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene (HMDB0034498)

MOL for HMDB0034498 ((3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene)

3D MOL for HMDB0034498 ((3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene)

3D SDF for HMDB0034498 ((3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene)

3D-SDF for HMDB0034498 ((3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene)

PDB for HMDB0034498 ((3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene)

3D PDB for HMDB0034498 ((3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene)

SMILES for HMDB0034498 ((3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene)

INCHI for HMDB0034498 ((3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene)

Structure for HMDB0034498 ((3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene)

3D Structure for HMDB0034498 ((3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra