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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:39:20 UTC

Update Date

2021-09-23 16:39:20 UTC

HMDB ID

HMDB0302293

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aplotaxene

Description

Aplotaxene, also known as heptadeca-1,8,11,14-tetraene, is a member of the class of compounds known as alkatetraenes. Alkatetraenes are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds. Aplotaxene can be found in burdock, which makes aplotaxene a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302293
     RDKit          3D
Aplotaxene
 45 44  0  0  0  0  0  0  0  0999 V2000
   -7.9331   -1.3484    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6321   -1.5408    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7315   -0.8014   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    0.0044    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    0.8106   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -0.0373   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    0.8558   -1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    1.6212   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644    1.5290   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288    2.3016   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    1.3099    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    1.3132    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    0.3114    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827   -0.4933    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -0.5154    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425   -1.3097   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086   -2.3065    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3551   -0.6542   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5827   -1.8845    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972   -2.2423    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515   -0.1491   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -1.5017   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    0.7396    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -0.6247    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307    1.2975    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    1.6060   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.7511   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -0.6813   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    0.2769   -2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    1.5939   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    2.3034   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    0.8581   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    2.9406    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    2.9442   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    0.5726    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    2.0194    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    0.9144    2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -0.2818    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -1.0589   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    0.0571    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975   -1.8247   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499   -0.6235   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402   -2.6690    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9608   -3.1378    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449   -1.7432    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
M  END


  Mrv0541 02241220492D          

 17 16  0  0  0  0            999 V2000
    0.3316    3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302293

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\C\C=C\C\C=C\CCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6+,14-12+,17-15+

> <INCHI_KEY>
JXRNMQDTJAQLAQ-LIFWOIOZSA-N

> <FORMULA>
C17H28

> <MOLECULAR_WEIGHT>
232.4042

> <EXACT_MASS>
232.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.689403258654288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E,11E,14E)-heptadeca-1,8,11,14-tetraene

> <ALOGPS_LOGP>
6.80

> <JCHEM_LOGP>
6.631640251333334

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
83.4131

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,11E,14E)-heptadeca-1,8,11,14-tetraene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302293
     RDKit          3D
Aplotaxene
 45 44  0  0  0  0  0  0  0  0999 V2000
   -7.9331   -1.3484    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6321   -1.5408    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7315   -0.8014   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    0.0044    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    0.8106   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -0.0373   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    0.8558   -1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    1.6212   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644    1.5290   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288    2.3016   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    1.3099    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    1.3132    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    0.3114    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827   -0.4933    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -0.5154    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425   -1.3097   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086   -2.3065    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3551   -0.6542   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5827   -1.8845    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972   -2.2423    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515   -0.1491   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -1.5017   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    0.7396    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -0.6247    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307    1.2975    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    1.6060   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.7511   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -0.6813   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    0.2769   -2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    1.5939   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    2.3034   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    0.8581   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    2.9406    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    2.9442   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    0.5726    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    2.0194    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    0.9144    2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -0.2818    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -1.0589   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    0.0571    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975   -1.8247   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499   -0.6235   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402   -2.6690    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9608   -3.1378    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449   -1.7432    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.619   5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.619   4.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.715   3.493   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.715   1.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.048   1.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.048  -0.357   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.715  -1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.715  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.619  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+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   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0302293
HETATM    1  C1  UNL     1      -7.933  -1.348   0.636  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.632  -1.541   0.678  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.732  -0.801  -0.242  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.782   0.004   0.615  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.802   0.811  -0.214  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.950  -0.037  -1.091  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.022   0.856  -1.878  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.167   1.621  -0.948  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.164   1.529  -0.951  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.029   2.302  -0.012  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.795   1.310   0.785  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.119   1.313   0.741  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.881   0.311   1.546  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.683  -0.493   0.603  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.993  -0.515   0.706  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.842  -1.310  -0.219  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.609  -2.306   0.658  1.00  0.00           C  
HETATM   18  H1  UNL     1      -8.355  -0.654  -0.065  1.00  0.00           H  
HETATM   19  H2  UNL     1      -8.583  -1.885   1.303  1.00  0.00           H  
HETATM   20  H3  UNL     1      -6.197  -2.242   1.386  1.00  0.00           H  
HETATM   21  H4  UNL     1      -6.352  -0.149  -0.885  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.205  -1.502  -0.920  1.00  0.00           H  
HETATM   23  H6  UNL     1      -5.403   0.740   1.172  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.282  -0.625   1.378  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.131   1.298   0.550  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.345   1.606  -0.738  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.344  -0.751  -0.479  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.524  -0.681  -1.788  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.436   0.277  -2.620  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.607   1.594  -2.497  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.576   2.303  -0.216  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.600   0.858  -1.677  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.396   2.941   0.634  1.00  0.00           H  
HETATM   34  H17 UNL     1       1.695   2.944  -0.585  1.00  0.00           H  
HETATM   35  H18 UNL     1       1.312   0.573   1.409  1.00  0.00           H  
HETATM   36  H19 UNL     1       3.679   2.019   0.140  1.00  0.00           H  
HETATM   37  H20 UNL     1       4.555   0.914   2.210  1.00  0.00           H  
HETATM   38  H21 UNL     1       3.235  -0.282   2.196  1.00  0.00           H  
HETATM   39  H22 UNL     1       4.195  -1.059  -0.166  1.00  0.00           H  
HETATM   40  H23 UNL     1       6.484   0.057   1.484  1.00  0.00           H  
HETATM   41  H24 UNL     1       6.198  -1.825  -0.932  1.00  0.00           H  
HETATM   42  H25 UNL     1       7.550  -0.624  -0.735  1.00  0.00           H  
HETATM   43  H26 UNL     1       6.940  -2.669   1.469  1.00  0.00           H  
HETATM   44  H27 UNL     1       7.961  -3.138   0.033  1.00  0.00           H  
HETATM   45  H28 UNL     1       8.445  -1.743   1.116  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9    9   31
CONECT    9   10   32
CONECT   10   11   33   34
CONECT   11   12   12   35
CONECT   12   13   36
CONECT   13   14   37   38
CONECT   14   15   15   39
CONECT   15   16   40
CONECT   16   17   41   42
CONECT   17   43   44   45
END

HMDB0302293
     RDKit          3D
Aplotaxene
 45 44  0  0  0  0  0  0  0  0999 V2000
   -7.9331   -1.3484    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6321   -1.5408    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7315   -0.8014   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    0.0044    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    0.8106   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -0.0373   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    0.8558   -1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    1.6212   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644    1.5290   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288    2.3016   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    1.3099    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    1.3132    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    0.3114    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827   -0.4933    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -0.5154    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425   -1.3097   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086   -2.3065    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3551   -0.6542   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5827   -1.8845    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972   -2.2423    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515   -0.1491   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -1.5017   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    0.7396    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -0.6247    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307    1.2975    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    1.6060   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.7511   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -0.6813   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    0.2769   -2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    1.5939   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    2.3034   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    0.8581   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    2.9406    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    2.9442   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    0.5726    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    2.0194    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    0.9144    2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -0.2818    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -1.0589   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    0.0571    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975   -1.8247   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5499   -0.6235   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402   -2.6690    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9608   -3.1378    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449   -1.7432    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Heptadeca-1,8,11,14-tetraene	MeSH

Chemical Formula

C₁₇H₂₈

Average Molecular Weight

232.4042

Monoisotopic Molecular Weight

232.219100896

IUPAC Name

(8E,11E,14E)-heptadeca-1,8,11,14-tetraene

Traditional Name

(8E,11E,14E)-heptadeca-1,8,11,14-tetraene

CAS Registry Number

Not Available

SMILES

CC\C=C\C\C=C\C\C=C\CCCCCC=C

InChI Identifier

InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6+,14-12+,17-15+

InChI Key

JXRNMQDTJAQLAQ-LIFWOIOZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Olefins

Direct Parent

Alkatetraenes

Alternative Parents

Unsaturated aliphatic hydrocarbons

Substituents

Alkatetraene
Unsaturated aliphatic hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Burdock (FooDB: FOOD00017)

Process

Not Available

Role

Not Available

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
logP	6.8	ALOGPS
logP	6.63	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	83.41 m³·mol⁻¹	ChemAxon
Polarizability	30.69 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	165.617	32859911
AllCCS	[M+H-H2O]+	162.102	32859911
AllCCS	[M+Na]+	169.824	32859911
AllCCS	[M+NH4]+	168.884	32859911
AllCCS	[M-H]-	166.436	32859911
AllCCS	[M+Na-2H]-	167.801	32859911
AllCCS	[M+HCOO]-	169.435	32859911
DeepCCS	[M+H]+	162.265	30932474
DeepCCS	[M-H]-	159.907	30932474
DeepCCS	[M-2H]-	193.755	30932474
DeepCCS	[M+Na]+	168.833	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplotaxene 10V, Positive-QTOF	splash10-001i-0190000000-6773ad5d26b01b4bc5ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplotaxene 20V, Positive-QTOF	splash10-05o0-6950000000-52b7e01edfacf3d80abf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplotaxene 40V, Positive-QTOF	splash10-0f6x-9710000000-e86fe2a8d065b79d060b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplotaxene 10V, Negative-QTOF	splash10-001i-0090000000-a2aa4a95677161695f63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplotaxene 20V, Negative-QTOF	splash10-001i-0090000000-925a9e3fd105efb9eada	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplotaxene 40V, Negative-QTOF	splash10-015i-5940000000-1bfc86e3e7a7fd93edb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplotaxene 10V, Positive-QTOF	splash10-001i-7970000000-24014405e544af96de94	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplotaxene 20V, Positive-QTOF	splash10-053r-9400000000-23b30557d15b5427a721	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplotaxene 40V, Positive-QTOF	splash10-069r-9200000000-c4449bf5fa555cf0919d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplotaxene 10V, Negative-QTOF	splash10-001i-0090000000-72dc422ffec8c4454e2a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplotaxene 20V, Negative-QTOF	splash10-001i-0090000000-67b20defc96ba1508bca	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aplotaxene 40V, Negative-QTOF	splash10-00di-4920000000-d4d520b38cbfd58ae502	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB004068

KNApSAcK ID

Not Available

Chemspider ID

4477832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319559

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Aplotaxene (HMDB0302293)

MOL for HMDB0302293 (Aplotaxene)

3D MOL for HMDB0302293 (Aplotaxene)

3D SDF for HMDB0302293 (Aplotaxene)

3D-SDF for HMDB0302293 (Aplotaxene)

PDB for HMDB0302293 (Aplotaxene)

3D PDB for HMDB0302293 (Aplotaxene)

SMILES for HMDB0302293 (Aplotaxene)

INCHI for HMDB0302293 (Aplotaxene)

Structure for HMDB0302293 (Aplotaxene)

3D Structure for HMDB0302293 (Aplotaxene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra