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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:24 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031908

Secondary Accession Numbers

HMDB31908

Metabolite Identification

Common Name

Chatenaytrienin 4

Description

Chatenaytrienin 4 belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on Chatenaytrienin 4.

Structure

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


  Mrv0541 05061306132D          

 39 39  0  0  0  0            999 V2000
  -15.0050   14.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    8.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5760   12.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5760   11.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8616   11.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0031908
     RDKit          3D
Chatenaytrienin 4
103103  0  0  0  0  0  0  0  0999 V2000
   11.2898    0.3593    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306132D          

 39 39  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0031908

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC\C=C/CC\C=C\CC\C=C\CCCCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h12-13,16-17,20-21,34-35H,3-11,14-15,18-19,22-33H2,1-2H3/b13-12-,17-16+,21-20+

> <INCHI_KEY>
BOWRZSGIKPRYCT-FEBUJWIGSA-N

> <FORMULA>
C37H64O2

> <MOLECULAR_WEIGHT>
540.9029

> <EXACT_MASS>
540.490631292

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
73.89165839928313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(13E,17E,21Z)-dotriaconta-13,17,21-trien-1-yl]-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.85

> <JCHEM_LOGP>
14.044604747666666

> <ALOGPS_LOGS>
-7.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115322232239539

> <JCHEM_PKA_STRONGEST_BASIC>
-6.879887748924184

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
176.00410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(13E,17E,21Z)-dotriaconta-13,17,21-trien-1-yl]-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031908
     RDKit          3D
Chatenaytrienin 4
103103  0  0  0  0  0  0  0  0999 V2000
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 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 34 99  1  0
 35100  1  0
 36101  1  0
 36102  1  0
 36103  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     -28.009  26.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.969  15.756   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -26.676  26.179   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -26.676  24.639   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -25.342  23.869   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -25.342  22.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -24.008  21.559   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -24.008  20.019   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.675  19.249   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -22.675  17.709   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -21.341  16.939   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -21.341  15.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.007  14.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.674  15.399   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -17.340  14.629   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.006  15.399   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.673  14.629   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.339  15.399   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.005  14.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.672  15.399   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.338  14.629   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.004  15.399   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.671  14.629   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.337  15.399   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.003  14.629   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.669  15.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.336  14.629   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.002  15.399   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.332  14.629   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.665  15.399   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.999  14.629   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.333  15.399   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.666  14.629   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.407  14.773   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.437  15.917   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.000  15.399   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.161  16.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.017  17.961   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.667  17.251   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   35                                                            
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   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   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   36                                                       
CONECT   34   35   36                                                       
CONECT   35    2   34   39                                                  
CONECT   36   33   34   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   35   37                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

COMPND    HMDB0031908
HETATM    1  C1  UNL     1      11.290   0.359   1.114  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.252  -0.556   2.272  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.944  -1.041   2.782  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.960  -0.116   3.301  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.179   0.906   2.606  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.172   0.527   1.603  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.559  -0.034   0.297  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.264   1.013  -0.525  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.726   0.538  -1.834  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.715   0.110  -2.868  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.806   1.203  -3.184  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.528   1.247  -3.209  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.504   0.267  -2.956  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.777  -1.144  -2.616  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.424  -1.889  -2.512  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.058  -2.462  -1.393  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.768  -3.189  -1.243  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.881  -2.583  -0.169  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.604  -1.183  -0.564  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.650  -0.711  -0.785  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.852   0.693  -1.176  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.543   0.827  -2.466  1.00  0.00           C  
HETATM   23  C23 UNL     1      -2.965   0.605  -2.666  1.00  0.00           C  
HETATM   24  C24 UNL     1      -3.769  -0.533  -2.286  1.00  0.00           C  
HETATM   25  C25 UNL     1      -4.136  -0.804  -0.885  1.00  0.00           C  
HETATM   26  C26 UNL     1      -4.959   0.333  -0.266  1.00  0.00           C  
HETATM   27  C27 UNL     1      -6.224   0.558  -1.025  1.00  0.00           C  
HETATM   28  C28 UNL     1      -7.111   1.628  -0.510  1.00  0.00           C  
HETATM   29  C29 UNL     1      -7.610   1.398   0.905  1.00  0.00           C  
HETATM   30  C30 UNL     1      -8.388   0.092   0.993  1.00  0.00           C  
HETATM   31  C31 UNL     1      -8.874  -0.086   2.401  1.00  0.00           C  
HETATM   32  C32 UNL     1      -9.832   0.971   2.828  1.00  0.00           C  
HETATM   33  C33 UNL     1     -11.114   0.932   2.092  1.00  0.00           C  
HETATM   34  C34 UNL     1     -11.548   0.073   1.201  1.00  0.00           C  
HETATM   35  C35 UNL     1     -12.910   0.468   0.742  1.00  0.00           C  
HETATM   36  C36 UNL     1     -13.843  -0.658   1.041  1.00  0.00           C  
HETATM   37  O1  UNL     1     -13.231   1.614   1.462  1.00  0.00           O  
HETATM   38  C37 UNL     1     -12.173   1.945   2.289  1.00  0.00           C  
HETATM   39  O2  UNL     1     -12.054   2.907   3.086  1.00  0.00           O  
HETATM   40  H1  UNL     1      12.364   0.457   0.712  1.00  0.00           H  
HETATM   41  H2  UNL     1      11.018   1.390   1.353  1.00  0.00           H  
HETATM   42  H3  UNL     1      10.756  -0.092   0.248  1.00  0.00           H  
HETATM   43  H4  UNL     1      11.825  -0.146   3.159  1.00  0.00           H  
HETATM   44  H5  UNL     1      11.874  -1.459   1.984  1.00  0.00           H  
HETATM   45  H6  UNL     1       9.502  -1.765   2.030  1.00  0.00           H  
HETATM   46  H7  UNL     1      10.237  -1.747   3.678  1.00  0.00           H  
HETATM   47  H8  UNL     1       8.210  -0.710   3.996  1.00  0.00           H  
HETATM   48  H9  UNL     1       9.555   0.509   4.115  1.00  0.00           H  
HETATM   49  H10 UNL     1       7.602   1.551   3.391  1.00  0.00           H  
HETATM   50  H11 UNL     1       8.894   1.691   2.222  1.00  0.00           H  
HETATM   51  H12 UNL     1       6.540   1.461   1.352  1.00  0.00           H  
HETATM   52  H13 UNL     1       6.390  -0.177   2.085  1.00  0.00           H  
HETATM   53  H14 UNL     1       8.173  -0.941   0.424  1.00  0.00           H  
HETATM   54  H15 UNL     1       6.632  -0.372  -0.233  1.00  0.00           H  
HETATM   55  H16 UNL     1       9.064   1.553  -0.002  1.00  0.00           H  
HETATM   56  H17 UNL     1       7.413   1.783  -0.724  1.00  0.00           H  
HETATM   57  H18 UNL     1       9.389   1.327  -2.321  1.00  0.00           H  
HETATM   58  H19 UNL     1       9.420  -0.357  -1.662  1.00  0.00           H  
HETATM   59  H20 UNL     1       8.341  -0.099  -3.794  1.00  0.00           H  
HETATM   60  H21 UNL     1       7.231  -0.781  -2.514  1.00  0.00           H  
HETATM   61  H22 UNL     1       7.348   2.173  -3.452  1.00  0.00           H  
HETATM   62  H23 UNL     1       5.112   2.289  -3.492  1.00  0.00           H  
HETATM   63  H24 UNL     1       3.761   0.698  -2.165  1.00  0.00           H  
HETATM   64  H25 UNL     1       3.802   0.217  -3.869  1.00  0.00           H  
HETATM   65  H26 UNL     1       5.251  -1.257  -1.638  1.00  0.00           H  
HETATM   66  H27 UNL     1       5.289  -1.666  -3.447  1.00  0.00           H  
HETATM   67  H28 UNL     1       2.799  -1.919  -3.379  1.00  0.00           H  
HETATM   68  H29 UNL     1       3.715  -2.411  -0.534  1.00  0.00           H  
HETATM   69  H30 UNL     1       1.928  -4.265  -1.027  1.00  0.00           H  
HETATM   70  H31 UNL     1       1.188  -3.162  -2.198  1.00  0.00           H  
HETATM   71  H32 UNL     1       1.361  -2.660   0.827  1.00  0.00           H  
HETATM   72  H33 UNL     1      -0.063  -3.172  -0.184  1.00  0.00           H  
HETATM   73  H34 UNL     1       1.403  -0.471  -0.695  1.00  0.00           H  
HETATM   74  H35 UNL     1      -1.415  -1.416  -0.675  1.00  0.00           H  
HETATM   75  H36 UNL     1      -1.512   1.169  -0.383  1.00  0.00           H  
HETATM   76  H37 UNL     1       0.102   1.283  -1.118  1.00  0.00           H  
HETATM   77  H38 UNL     1      -0.996   0.200  -3.273  1.00  0.00           H  
HETATM   78  H39 UNL     1      -1.284   1.884  -2.875  1.00  0.00           H  
HETATM   79  H40 UNL     1      -3.172   0.751  -3.816  1.00  0.00           H  
HETATM   80  H41 UNL     1      -3.468   1.599  -2.319  1.00  0.00           H  
HETATM   81  H42 UNL     1      -3.206  -1.474  -2.635  1.00  0.00           H  
HETATM   82  H43 UNL     1      -4.711  -0.630  -2.940  1.00  0.00           H  
HETATM   83  H44 UNL     1      -4.899  -1.659  -0.926  1.00  0.00           H  
HETATM   84  H45 UNL     1      -3.430  -1.095  -0.151  1.00  0.00           H  
HETATM   85  H46 UNL     1      -4.360   1.255  -0.133  1.00  0.00           H  
HETATM   86  H47 UNL     1      -5.220  -0.021   0.753  1.00  0.00           H  
HETATM   87  H48 UNL     1      -5.928   0.852  -2.073  1.00  0.00           H  
HETATM   88  H49 UNL     1      -6.805  -0.380  -1.163  1.00  0.00           H  
HETATM   89  H50 UNL     1      -7.988   1.801  -1.157  1.00  0.00           H  
HETATM   90  H51 UNL     1      -6.574   2.610  -0.470  1.00  0.00           H  
HETATM   91  H52 UNL     1      -6.795   1.332   1.650  1.00  0.00           H  
HETATM   92  H53 UNL     1      -8.290   2.208   1.214  1.00  0.00           H  
HETATM   93  H54 UNL     1      -7.728  -0.778   0.780  1.00  0.00           H  
HETATM   94  H55 UNL     1      -9.213   0.192   0.304  1.00  0.00           H  
HETATM   95  H56 UNL     1      -9.347  -1.092   2.540  1.00  0.00           H  
HETATM   96  H57 UNL     1      -8.023  -0.089   3.127  1.00  0.00           H  
HETATM   97  H58 UNL     1     -10.038   0.811   3.946  1.00  0.00           H  
HETATM   98  H59 UNL     1      -9.433   1.994   2.797  1.00  0.00           H  
HETATM   99  H60 UNL     1     -11.076  -0.822   0.824  1.00  0.00           H  
HETATM  100  H61 UNL     1     -12.913   0.716  -0.339  1.00  0.00           H  
HETATM  101  H62 UNL     1     -14.413  -0.461   1.947  1.00  0.00           H  
HETATM  102  H63 UNL     1     -13.265  -1.606   1.243  1.00  0.00           H  
HETATM  103  H64 UNL     1     -14.547  -0.827   0.177  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   57   58
CONECT   10   11   59   60
CONECT   11   12   12   61
CONECT   12   13   62
CONECT   13   14   63   64
CONECT   14   15   65   66
CONECT   15   16   16   67
CONECT   16   17   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20   20   73
CONECT   20   21   74
CONECT   21   22   75   76
CONECT   22   23   77   78
CONECT   23   24   79   80
CONECT   24   25   81   82
CONECT   25   26   83   84
CONECT   26   27   85   86
CONECT   27   28   87   88
CONECT   28   29   89   90
CONECT   29   30   91   92
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   97   98
CONECT   33   34   34   38
CONECT   34   35   99
CONECT   35   36   37  100
CONECT   36  101  102  103
CONECT   37   38
CONECT   38   39   39
END

HMDB0031908
     RDKit          3D
Chatenaytrienin 4
103103  0  0  0  0  0  0  0  0999 V2000
   11.2898    0.3593    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2519   -0.5556    2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9438   -1.0408    2.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600   -0.1162    3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    0.9058    2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719    0.5268    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5586   -0.0343    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643    1.0134   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7264    0.5380   -1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7151    0.1099   -2.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8064    1.2028   -3.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    1.2466   -3.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043    0.2672   -2.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -1.1443   -2.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -1.8886   -2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -2.4623   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -3.1887   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -2.5833   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.1831   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -0.7108   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    0.6926   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    0.8267   -2.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648    0.6048   -2.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -0.5333   -2.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364   -0.8039   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588    0.3328   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2238    0.5582   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    1.6278   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6097    1.3975    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3883    0.0923    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8740   -0.0862    2.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8323    0.9708    2.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1140    0.9316    2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5480    0.0732    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9100    0.4679    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8433   -0.6579    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2314    1.6144    1.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1728    1.9448    2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0537    2.9066    3.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0180    1.3897    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7558   -0.0916    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8252   -0.1461    3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736   -1.4591    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023   -1.7655    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2367   -1.7468    3.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2057   -1.4742   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106   -0.6297   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3598    1.2549   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201   -0.0206    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    0.8522   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8045   -0.3800   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9878    1.8013   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5745    2.6102   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7953    1.3316    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2901    2.2081    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7279   -0.7783    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2134    0.1921    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3472   -1.0921    2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0234   -0.0892    3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0383    0.8108    3.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4331    1.9940    2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0762   -0.8224    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9132    0.7159   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5469   -0.8271    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₆₄O₂

Average Molecular Weight

540.9029

Monoisotopic Molecular Weight

540.490631292

IUPAC Name

3-[(13E,17E,21Z)-dotriaconta-13,17,21-trien-1-yl]-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-[(13E,17E,21Z)-dotriaconta-13,17,21-trien-1-yl]-5-methyl-5H-furan-2-one

CAS Registry Number

206131-76-2

SMILES

CCCCCCCCCC\C=C/CC\C=C\CC\C=C\CCCCCCCCCCCCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C37H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h12-13,16-17,20-21,34-35H,3-11,14-15,18-19,22-33H2,1-2H3/b13-12-,17-16+,21-20+

InChI Key

BOWRZSGIKPRYCT-FEBUJWIGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031908)

Biofluid or Excreta

Urine (HMDB: HMDB0031908)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031908)

Source

Endogenous

Endogenous (HMDB: HMDB0031908)

Plant

Plant (HMDB: HMDB0031908)

Animal

Animal (HMDB: HMDB0031908)

Exogenous

Food

Food (HMDB: HMDB0031908)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031908)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031908)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031908)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031908)

Nutrient

Nutrient (HMDB: HMDB0031908)

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	5.8e-11 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	7.7e-06 g/L	ALOGPS
logP	10.85	ALOGPS
logP	14.04	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	176 m³·mol⁻¹	ChemAxon
Polarizability	73.89 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	243.571	31661259
DarkChem	[M-H]-	246.601	31661259
DeepCCS	[M+H]+	250.794	30932474
DeepCCS	[M-H]-	248.05	30932474
DeepCCS	[M-2H]-	282.727	30932474
DeepCCS	[M+Na]+	258.07	30932474
AllCCS	[M+H]+	245.6	32859911
AllCCS	[M+H-H2O]+	244.2	32859911
AllCCS	[M+NH4]+	246.9	32859911
AllCCS	[M+Na]+	247.3	32859911
AllCCS	[M-H]-	258.1	32859911
AllCCS	[M+Na-2H]-	264.3	32859911
AllCCS	[M+HCOO]-	271.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chatenaytrienin 4	CCCCCCCCCC\C=C/CC\C=C\CC\C=C\CCCCCCCCCCCCC1=CC(C)OC1=O	4850.4	Standard polar	33892256
Chatenaytrienin 4	CCCCCCCCCC\C=C/CC\C=C\CC\C=C\CCCCCCCCCCCCC1=CC(C)OC1=O	4049.9	Standard non polar	33892256
Chatenaytrienin 4	CCCCCCCCCC\C=C/CC\C=C\CC\C=C\CCCCCCCCCCCCC1=CC(C)OC1=O	4168.8	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 - Chatenaytrienin 4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-057r-4974400000-2d2bbb4741a421a3d682	2017-09-01	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 - Chatenaytrienin 4 10V, Positive-QTOF	splash10-0006-0010390000-866859150e632c18de68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 4 20V, Positive-QTOF	splash10-0f6x-0141910000-38e7b6fc6ffd14b67950	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 4 40V, Positive-QTOF	splash10-0gb9-1101900000-ea2afcc4ff9be1a23cc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 4 10V, Negative-QTOF	splash10-000i-1000390000-12ae653a2ce86c6a43ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 4 20V, Negative-QTOF	splash10-000j-2000890000-67b60fb8e41daaae17d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 4 40V, Negative-QTOF	splash10-0fr6-3000900000-97201178e82b40d78d1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 4 10V, Positive-QTOF	splash10-0006-0110190000-4429b9a826abc7e652b0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 4 20V, Positive-QTOF	splash10-006x-1000390000-2a11d473ce4b8d0a26d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 4 40V, Positive-QTOF	splash10-00ls-7402900000-5efacc751adcf7e557db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 4 10V, Negative-QTOF	splash10-000i-0000090000-7a5ef0716c065eabc0f8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 4 20V, Negative-QTOF	splash10-000i-2000290000-4dd3b753a6b1b792611e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 4 40V, Negative-QTOF	splash10-006t-4500940000-4031fc4c5aacb8bb941c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB008595

KNApSAcK ID

C00048962

Chemspider ID

35013409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751210

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1828571

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 Chatenaytrienin 4 (HMDB0031908)

MOL for HMDB0031908 (Chatenaytrienin 4)

3D MOL for HMDB0031908 (Chatenaytrienin 4)

3D SDF for HMDB0031908 (Chatenaytrienin 4)

3D-SDF for HMDB0031908 (Chatenaytrienin 4)

PDB for HMDB0031908 (Chatenaytrienin 4)

3D PDB for HMDB0031908 (Chatenaytrienin 4)

SMILES for HMDB0031908 (Chatenaytrienin 4)

INCHI for HMDB0031908 (Chatenaytrienin 4)

Structure for HMDB0031908 (Chatenaytrienin 4)

3D Structure for HMDB0031908 (Chatenaytrienin 4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra