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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:58 UTC

Update Date

2022-03-07 02:53:25 UTC

HMDB ID

HMDB0032647

Secondary Accession Numbers

HMDB32647

Metabolite Identification

Common Name

Chatenaytrienin 2

Description

Chatenaytrienin 2 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 2.

Structure

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


  Mrv0541 04041302132D          

 37 37  0  0  0  0            999 V2000
   -7.7984    6.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3177    7.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8683    8.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0714    8.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283    7.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1415    7.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364    6.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3570    8.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425    8.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9280    8.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
M  END

HMDB0032647
     RDKit          3D
Chatenaytrienin 2
 97 97  0  0  0  0  0  0  0  0999 V2000
   13.4690   -1.7986   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 04041302132D          

 37 37  0  0  0  0            999 V2000
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    0.0733    8.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    7.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    6.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7878    4.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    4.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167    4.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    4.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.3981    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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032647

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC\C=C/CC\C=C/CC\C=C/CCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h14-15,18-19,22-23,32-33H,3-13,16-17,20-21,24-31H2,1-2H3/b15-14-,19-18-,23-22-

> <INCHI_KEY>
GTXRLWWQVRDMLK-VCHJKVOASA-N

> <FORMULA>
C35H60O2

> <MOLECULAR_WEIGHT>
512.8497

> <EXACT_MASS>
512.459331164

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
68.2659656512549

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-[(9Z,13Z,17Z)-triaconta-9,13,17-trien-1-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.61

> <JCHEM_LOGP>
13.155467417666669

> <ALOGPS_LOGS>
-7.83

> <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>
166.8021

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.64e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-[(9Z,13Z,17Z)-triaconta-9,13,17-trien-1-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032647
     RDKit          3D
Chatenaytrienin 2
 97 97  0  0  0  0  0  0  0  0999 V2000
   13.4690   -1.7986   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142   -0.6944    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-APR-13         0                                  
HETATM    1  O   UNK     0     -14.557  13.050   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -15.526  14.247   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.687  15.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.200  15.140   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.119  13.602   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.064  14.166   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -11.828  12.763   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -11.866  15.910   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.533  15.140   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.199  15.910   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.865  15.140   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.532  15.910   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.198  15.140   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.864  15.910   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.531  15.140   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.197  15.910   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.137  15.140   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.137  13.600   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.197  12.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.531  13.600   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.864  12.830   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.864  11.290   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.198  10.520   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.531  11.290   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.865  10.520   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.865   8.980   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.532   8.210   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.198   8.980   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.864   8.210   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.530   8.980   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.197   8.210   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.137   8.980   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.471   8.210   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.804   8.980   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.138   8.210   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.472   8.980   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.805   8.210   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    1    7                                                  
CONECT    6    2                                                            
CONECT    7    5                                                            
CONECT    8    4    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   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

COMPND    HMDB0032647
HETATM    1  C1  UNL     1      13.469  -1.799  -0.156  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.514  -0.694   0.207  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.145  -1.285   0.519  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.652  -2.001  -0.697  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.323  -2.625  -0.463  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.274  -1.593  -0.059  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.132  -0.569  -1.119  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.172   0.520  -0.950  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.728   0.235  -0.980  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.222  -0.743  -0.012  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.683  -0.850  -0.030  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.069   0.456   0.374  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.578   0.361   0.371  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.788   1.115  -0.371  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.252   2.145  -1.292  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.682   3.514  -0.870  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.777   3.544  -0.867  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.525   3.837   0.154  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.015   4.188   1.473  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.551   3.219   2.539  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.172   1.831   2.312  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.965   0.817   2.123  1.00  0.00           C  
HETATM   23  C23 UNL     1      -3.431   0.972   2.121  1.00  0.00           C  
HETATM   24  C24 UNL     1      -3.986   0.560   0.774  1.00  0.00           C  
HETATM   25  C25 UNL     1      -5.495   0.692   0.733  1.00  0.00           C  
HETATM   26  C26 UNL     1      -6.180  -0.170   1.735  1.00  0.00           C  
HETATM   27  C27 UNL     1      -7.667   0.038   1.661  1.00  0.00           C  
HETATM   28  C28 UNL     1      -8.294  -0.255   0.342  1.00  0.00           C  
HETATM   29  C29 UNL     1      -8.126  -1.645  -0.169  1.00  0.00           C  
HETATM   30  C30 UNL     1      -8.834  -1.828  -1.461  1.00  0.00           C  
HETATM   31  C31 UNL     1     -10.318  -1.720  -1.390  1.00  0.00           C  
HETATM   32  C32 UNL     1     -11.143  -1.553  -0.401  1.00  0.00           C  
HETATM   33  C33 UNL     1     -12.538  -1.510  -0.882  1.00  0.00           C  
HETATM   34  C34 UNL     1     -13.362  -2.607  -0.228  1.00  0.00           C  
HETATM   35  O1  UNL     1     -12.457  -1.645  -2.255  1.00  0.00           O  
HETATM   36  C35 UNL     1     -11.139  -1.785  -2.615  1.00  0.00           C  
HETATM   37  O2  UNL     1     -10.724  -1.943  -3.805  1.00  0.00           O  
HETATM   38  H1  UNL     1      13.136  -2.714   0.369  1.00  0.00           H  
HETATM   39  H2  UNL     1      14.525  -1.548   0.157  1.00  0.00           H  
HETATM   40  H3  UNL     1      13.449  -1.998  -1.254  1.00  0.00           H  
HETATM   41  H4  UNL     1      12.825  -0.114   1.076  1.00  0.00           H  
HETATM   42  H5  UNL     1      12.408  -0.015  -0.676  1.00  0.00           H  
HETATM   43  H6  UNL     1      10.504  -0.413   0.799  1.00  0.00           H  
HETATM   44  H7  UNL     1      11.216  -1.936   1.388  1.00  0.00           H  
HETATM   45  H8  UNL     1      10.605  -1.341  -1.586  1.00  0.00           H  
HETATM   46  H9  UNL     1      11.435  -2.781  -0.940  1.00  0.00           H  
HETATM   47  H10 UNL     1       9.391  -3.419   0.334  1.00  0.00           H  
HETATM   48  H11 UNL     1       8.967  -3.121  -1.384  1.00  0.00           H  
HETATM   49  H12 UNL     1       7.390  -2.140   0.271  1.00  0.00           H  
HETATM   50  H13 UNL     1       8.643  -1.056   0.886  1.00  0.00           H  
HETATM   51  H14 UNL     1       9.166  -0.078  -1.201  1.00  0.00           H  
HETATM   52  H15 UNL     1       8.045  -1.084  -2.120  1.00  0.00           H  
HETATM   53  H16 UNL     1       7.397   1.355  -1.708  1.00  0.00           H  
HETATM   54  H17 UNL     1       7.426   1.084   0.020  1.00  0.00           H  
HETATM   55  H18 UNL     1       5.458  -0.159  -2.034  1.00  0.00           H  
HETATM   56  H19 UNL     1       5.181   1.220  -0.887  1.00  0.00           H  
HETATM   57  H20 UNL     1       5.626  -0.691   0.996  1.00  0.00           H  
HETATM   58  H21 UNL     1       5.486  -1.788  -0.429  1.00  0.00           H  
HETATM   59  H22 UNL     1       3.420  -1.636   0.685  1.00  0.00           H  
HETATM   60  H23 UNL     1       3.401  -1.095  -1.074  1.00  0.00           H  
HETATM   61  H24 UNL     1       3.329   0.573   1.478  1.00  0.00           H  
HETATM   62  H25 UNL     1       3.442   1.346  -0.103  1.00  0.00           H  
HETATM   63  H26 UNL     1       1.140  -0.391   1.037  1.00  0.00           H  
HETATM   64  H27 UNL     1      -0.303   0.969  -0.305  1.00  0.00           H  
HETATM   65  H28 UNL     1       2.321   2.286  -1.404  1.00  0.00           H  
HETATM   66  H29 UNL     1       0.794   1.899  -2.303  1.00  0.00           H  
HETATM   67  H30 UNL     1       1.091   4.284  -1.604  1.00  0.00           H  
HETATM   68  H31 UNL     1       1.089   3.817   0.092  1.00  0.00           H  
HETATM   69  H32 UNL     1      -1.281   3.291  -1.829  1.00  0.00           H  
HETATM   70  H33 UNL     1      -2.633   3.819   0.011  1.00  0.00           H  
HETATM   71  H34 UNL     1       0.043   4.371   1.591  1.00  0.00           H  
HETATM   72  H35 UNL     1      -1.513   5.187   1.731  1.00  0.00           H  
HETATM   73  H36 UNL     1      -2.591   3.443   2.740  1.00  0.00           H  
HETATM   74  H37 UNL     1      -1.000   3.544   3.477  1.00  0.00           H  
HETATM   75  H38 UNL     1      -0.086   1.615   2.313  1.00  0.00           H  
HETATM   76  H39 UNL     1      -1.550  -0.168   1.963  1.00  0.00           H  
HETATM   77  H40 UNL     1      -3.825   1.915   2.479  1.00  0.00           H  
HETATM   78  H41 UNL     1      -3.793   0.209   2.882  1.00  0.00           H  
HETATM   79  H42 UNL     1      -3.674  -0.440   0.486  1.00  0.00           H  
HETATM   80  H43 UNL     1      -3.580   1.279   0.035  1.00  0.00           H  
HETATM   81  H44 UNL     1      -5.845   1.737   0.788  1.00  0.00           H  
HETATM   82  H45 UNL     1      -5.782   0.323  -0.290  1.00  0.00           H  
HETATM   83  H46 UNL     1      -5.809  -0.006   2.780  1.00  0.00           H  
HETATM   84  H47 UNL     1      -5.954  -1.263   1.557  1.00  0.00           H  
HETATM   85  H48 UNL     1      -7.899   1.124   1.872  1.00  0.00           H  
HETATM   86  H49 UNL     1      -8.188  -0.494   2.504  1.00  0.00           H  
HETATM   87  H50 UNL     1      -9.312   0.153   0.356  1.00  0.00           H  
HETATM   88  H51 UNL     1      -7.787   0.401  -0.458  1.00  0.00           H  
HETATM   89  H52 UNL     1      -8.494  -2.404   0.550  1.00  0.00           H  
HETATM   90  H53 UNL     1      -7.033  -1.781  -0.384  1.00  0.00           H  
HETATM   91  H54 UNL     1      -8.517  -2.794  -1.909  1.00  0.00           H  
HETATM   92  H55 UNL     1      -8.476  -1.047  -2.193  1.00  0.00           H  
HETATM   93  H56 UNL     1     -10.825  -1.478   0.651  1.00  0.00           H  
HETATM   94  H57 UNL     1     -13.022  -0.526  -0.675  1.00  0.00           H  
HETATM   95  H58 UNL     1     -13.147  -3.555  -0.755  1.00  0.00           H  
HETATM   96  H59 UNL     1     -14.406  -2.303  -0.278  1.00  0.00           H  
HETATM   97  H60 UNL     1     -13.014  -2.693   0.813  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   14   63
CONECT   14   15   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   18   69
CONECT   18   19   70
CONECT   19   20   71   72
CONECT   20   21   73   74
CONECT   21   22   22   75
CONECT   22   23   76
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26   81   82
CONECT   26   27   83   84
CONECT   27   28   85   86
CONECT   28   29   87   88
CONECT   29   30   89   90
CONECT   30   31   91   92
CONECT   31   32   32   36
CONECT   32   33   93
CONECT   33   34   35   94
CONECT   34   95   96   97
CONECT   35   36
CONECT   36   37   37
END

HMDB0032647
     RDKit          3D
Chatenaytrienin 2
 97 97  0  0  0  0  0  0  0  0999 V2000
   13.4690   -1.7986   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142   -0.6944    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1449   -1.2851    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6517   -2.0013   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232   -2.6249   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737   -1.5935   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1318   -0.5687   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    0.5196   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    0.2351   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.7426   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -0.8504   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    0.4556    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    0.3608    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    1.1148   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    2.1446   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    3.5140   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    3.5435   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    3.8370    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    4.1881    1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    3.2192    2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    1.8311    2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654    0.8168    2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306    0.9721    2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    0.5595    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4953    0.6923    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797   -0.1698    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6665    0.0381    1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2940   -0.2554    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1258   -1.6450   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8338   -1.8282   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3182   -1.7199   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1433   -1.5526   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5384   -1.5101   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3616   -2.6069   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4567   -1.6453   -2.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1387   -1.7853   -2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7241   -1.9426   -3.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1360   -2.7144    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5246   -1.5481    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4490   -1.9981   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   -0.1138    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4083   -0.0149   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5040   -0.4129    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2157   -1.9361    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6050   -1.3407   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4347   -2.7812   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912   -3.4185    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9671   -3.1210   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3905   -2.1400    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6435   -1.0561    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1662   -0.0782   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455   -1.0839   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    1.3550   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256    1.0835    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8451    1.7374    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818    0.3228   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8088   -0.0056    2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544   -1.2629    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8985    1.1237    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1878   -0.4937    2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3120    0.1532    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7868    0.4013   -0.4584 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

C₃₅H₆₀O₂

Average Molecular Weight

512.8497

Monoisotopic Molecular Weight

512.459331164

IUPAC Name

5-methyl-3-[(9Z,13Z,17Z)-triaconta-9,13,17-trien-1-yl]-2,5-dihydrofuran-2-one

Traditional Name

5-methyl-3-[(9Z,13Z,17Z)-triaconta-9,13,17-trien-1-yl]-5H-furan-2-one

CAS Registry Number

206131-74-0

SMILES

CCCCCCCCCCCC\C=C/CC\C=C/CC\C=C/CCCCCCCCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h14-15,18-19,22-23,32-33H,3-13,16-17,20-21,24-31H2,1-2H3/b15-14-,19-18-,23-22-

InChI Key

GTXRLWWQVRDMLK-VCHJKVOASA-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

Cytoplasm (HMDB: HMDB0032647)
Cell membrane (HMDB: HMDB0032647)

Biofluid or Excreta

Urine (HMDB: HMDB0032647)

Cellular substructure

Membrane (HMDB: HMDB0032647)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032647)

Source

Endogenous

Endogenous (HMDB: HMDB0032647)

Plant

Plant (HMDB: HMDB0032647)

Animal

Animal (HMDB: HMDB0032647)

Exogenous

Food

Food (HMDB: HMDB0032647)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032647)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032647)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032647)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032647)

Nutrient

Nutrient (HMDB: HMDB0032647)

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	6.0e-10 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	7.6e-06 g/L	ALOGPS
logP	10.61	ALOGPS
logP	13.16	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	26	ChemAxon
Refractivity	166.8 m³·mol⁻¹	ChemAxon
Polarizability	68.27 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]+	238.281	31661259
DarkChem	[M-H]-	239.774	31661259
DeepCCS	[M+H]+	244.843	30932474
DeepCCS	[M-H]-	241.806	30932474
DeepCCS	[M-2H]-	276.901	30932474
DeepCCS	[M+Na]+	252.859	30932474
AllCCS	[M+H]+	240.0	32859911
AllCCS	[M+H-H2O]+	238.5	32859911
AllCCS	[M+NH4]+	241.4	32859911
AllCCS	[M+Na]+	241.8	32859911
AllCCS	[M-H]-	248.9	32859911
AllCCS	[M+Na-2H]-	254.6	32859911
AllCCS	[M+HCOO]-	261.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chatenaytrienin 2	CCCCCCCCCCCC\C=C/CC\C=C/CC\C=C/CCCCCCCCC1=CC(C)OC1=O	4687.1	Standard polar	33892256
Chatenaytrienin 2	CCCCCCCCCCCC\C=C/CC\C=C/CC\C=C/CCCCCCCCC1=CC(C)OC1=O	3848.6	Standard non polar	33892256
Chatenaytrienin 2	CCCCCCCCCCCC\C=C/CC\C=C/CC\C=C/CCCCCCCCC1=CC(C)OC1=O	3971.4	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 2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pba-4976200000-4800ca4a7958c36fc4e2	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 2 10V, Positive-QTOF	splash10-03di-0010590000-185e1890afb61338dd15	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 2 20V, Positive-QTOF	splash10-0gi0-0240900000-6c2ddd436c221f672e6b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 2 40V, Positive-QTOF	splash10-00to-1101900000-23f236901352ff8fa3d7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 2 10V, Negative-QTOF	splash10-03di-1000390000-2be8c2de3a86190f1fa4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 2 20V, Negative-QTOF	splash10-03xr-2000970000-1c9bbb4721eb5e14c429	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 2 40V, Negative-QTOF	splash10-014r-3000900000-a191138b2f6662132f5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 2 10V, Negative-QTOF	splash10-03di-0000090000-a549e76c6d174827f8ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 2 20V, Negative-QTOF	splash10-03di-2000490000-15c841f3f288edf9e804	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 2 40V, Negative-QTOF	splash10-01b9-4400900000-63d0d3e54150f9dcc8e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 2 10V, Positive-QTOF	splash10-03di-0111390000-861c4180bb08c4d2784f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 2 20V, Positive-QTOF	splash10-03xs-2000930000-05b98837d72f7d488fc9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chatenaytrienin 2 40V, Positive-QTOF	splash10-00lu-9615600000-24a0ec07b3cd65bd42ba	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

FDB010596

KNApSAcK ID

C00048960

Chemspider ID

35013460

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751272

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1830551

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 2 (HMDB0032647)

MOL for HMDB0032647 (Chatenaytrienin 2)

3D MOL for HMDB0032647 (Chatenaytrienin 2)

3D SDF for HMDB0032647 (Chatenaytrienin 2)

3D-SDF for HMDB0032647 (Chatenaytrienin 2)

PDB for HMDB0032647 (Chatenaytrienin 2)

3D PDB for HMDB0032647 (Chatenaytrienin 2)

SMILES for HMDB0032647 (Chatenaytrienin 2)

INCHI for HMDB0032647 (Chatenaytrienin 2)

Structure for HMDB0032647 (Chatenaytrienin 2)

3D Structure for HMDB0032647 (Chatenaytrienin 2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra