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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:42 UTC

Update Date

2022-03-07 02:53:14 UTC

HMDB ID

HMDB0032088

Secondary Accession Numbers

HMDB32088

Metabolite Identification

Common Name

Jimenezin

Description

Jimenezin 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 significant number of articles have been published on Jimenezin.

Structure

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


  Mrv0541 05061306202D          

 44 46  0  0  0  0            999 V2000
   -7.3009    1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7865   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804    2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8024   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5535   -0.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9040   -2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
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 11  9  1  0  0  0  0
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 43 33  1  0  0  0  0
 43 35  1  0  0  0  0
 44 34  1  0  0  0  0
 44 36  1  0  0  0  0
M  END

HMDB0032088
     RDKit          3D
Jimenezin
110112  0  0  0  0  0  0  0  0999 V2000
    9.7020   -1.5960    4.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8125   -1.1879    3.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0483   -0.3798    2.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2409    0.0413    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0433    0.8995    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2544    1.3247   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291    2.1908   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    1.4373   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    2.3325   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    1.6218   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.3724   -2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306202D          

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M  END
> <DATABASE_ID>
HMDB0032088

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC1OC(CCC1O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O7/c1-3-4-5-6-7-12-15-18-21-33-32(40)22-23-35(43-33)36-25-24-34(44-36)31(39)20-17-14-11-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3

> <INCHI_KEY>
MAHVNJPZHYFHHE-UHFFFAOYSA-N

> <FORMULA>
C37H66O7

> <MOLECULAR_WEIGHT>
622.9157

> <EXACT_MASS>
622.480854466

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
78.3062525209472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{13-[5-(6-decyl-5-hydroxyoxan-2-yl)oxolan-2-yl]-2,13-dihydroxytridecyl}-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
8.682191933333334

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.378119872166703

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.84959006697174

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174217

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
176.39659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{13-[5-(6-decyl-5-hydroxyoxan-2-yl)oxolan-2-yl]-2,13-dihydroxytridecyl}-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032088
     RDKit          3D
Jimenezin
110112  0  0  0  0  0  0  0  0999 V2000
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  -10.2563    1.0793   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2934   -0.6758   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9492    0.7529    2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4382   -0.1371    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9089    2.6385    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4721    1.8639    3.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7830    2.4995    3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    0.6858   -4.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   -0.9364   -4.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322   -0.3999   -5.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720   -1.5398   -3.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680    1.4745   -3.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717   -0.5412   -4.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 27 28  1  0
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 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 17 40  1  0
 13 41  1  0
 41 42  1  0
 42 43  1  0
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 43 11  1  0
 40 14  1  0
 38 33  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
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 11 66  1  0
 13 67  1  0
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 34100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 36104  1  0
 41105  1  0
 41106  1  0
 42107  1  0
 42108  1  0
 43109  1  0
 44110  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     -13.628   3.608   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.601  -2.902   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.097   3.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.192   2.523   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.660   2.684   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.755   1.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.223   1.599   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.297  -4.029   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.963  -3.259   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.631  -3.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.630  -4.029   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.318   0.353   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.964  -4.029   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.296  -3.259   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.787   0.514   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.298  -3.259   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.962  -4.029   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.881  -0.732   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.632  -4.029   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.628  -3.259   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.350  -0.571   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.166  -4.469   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.366  -4.308   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.800  -1.727   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.294  -1.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.039  -3.885   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.299  -4.029   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.070  -2.740   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.633  -3.259   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.965  -3.259   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.295  -4.029   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.071  -3.224   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.445  -1.817   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.961  -3.259   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.992  -2.902   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.524  -2.740   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.793  -1.727   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.965  -1.719   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.295  -5.569   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.602  -3.384   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      22.649  -0.697   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      25.300  -1.407   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.087  -1.656   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.554  -3.885   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   28                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   12                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   13                                                       
CONECT   11    9   14                                                       
CONECT   12    7   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   30                                                       
CONECT   20   17   31                                                       
CONECT   21   18   33                                                       
CONECT   22   23   32                                                       
CONECT   23   22   35                                                       
CONECT   24   25   34                                                       
CONECT   25   24   36                                                       
CONECT   26   28   29                                                       
CONECT   27   29   30                                                       
CONECT   28    2   26   42                                                  
CONECT   29   26   27   37                                                  
CONECT   30   19   27   38                                                  
CONECT   31   20   34   39                                                  
CONECT   32   22   33   40                                                  
CONECT   33   21   32   43                                                  
CONECT   34   24   31   44                                                  
CONECT   35   23   36   43                                                  
CONECT   36   25   35   44                                                  
CONECT   37   29   41   42                                                  
CONECT   38   30                                                            
CONECT   39   31                                                            
CONECT   40   32                                                            
CONECT   41   37                                                            
CONECT   42   28   37                                                       
CONECT   43   33   35                                                       
CONECT   44   34   36                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

COMPND    HMDB0032088
HETATM    1  C1  UNL     1       9.702  -1.596   4.540  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.812  -1.188   3.058  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.048  -0.380   2.872  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.241   0.041   1.449  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.043   0.899   1.026  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.254   1.325  -0.407  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.129   2.191  -0.888  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.830   1.437  -0.805  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.705   2.332  -1.345  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.382   1.622  -1.291  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.307   0.372  -2.102  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.050  -0.181  -1.945  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.144   0.397  -2.780  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.707   0.126  -2.352  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.388   0.637  -0.973  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.013  -0.048  -0.798  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.235  -1.315  -1.587  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.844  -1.610  -2.589  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.893  -0.544  -3.497  1.00  0.00           O  
HETATM   20  C18 UNL     1      -2.203  -1.820  -2.031  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.248  -2.972  -1.053  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.617  -3.194  -0.523  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.212  -1.987   0.195  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.381  -1.583   1.374  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.810  -0.408   2.143  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.090  -0.354   2.847  1.00  0.00           C  
HETATM   27  C25 UNL     1      -6.369  -0.474   2.103  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.554   0.550   1.033  1.00  0.00           C  
HETATM   29  C27 UNL     1      -7.826   0.376   0.264  1.00  0.00           C  
HETATM   30  C28 UNL     1      -9.074   0.472   1.076  1.00  0.00           C  
HETATM   31  O3  UNL     1      -9.208  -0.455   2.078  1.00  0.00           O  
HETATM   32  C29 UNL     1     -10.280   0.326   0.170  1.00  0.00           C  
HETATM   33  C30 UNL     1     -11.554   0.430   0.948  1.00  0.00           C  
HETATM   34  C31 UNL     1     -11.739   0.625   2.225  1.00  0.00           C  
HETATM   35  C32 UNL     1     -13.176   0.662   2.580  1.00  0.00           C  
HETATM   36  C33 UNL     1     -13.575   2.013   3.143  1.00  0.00           C  
HETATM   37  O4  UNL     1     -13.830   0.452   1.359  1.00  0.00           O  
HETATM   38  C34 UNL     1     -12.891   0.314   0.357  1.00  0.00           C  
HETATM   39  O5  UNL     1     -13.065   0.119  -0.884  1.00  0.00           O  
HETATM   40  O6  UNL     1       1.421  -1.202  -2.291  1.00  0.00           O  
HETATM   41  C35 UNL     1       3.370  -0.076  -4.192  1.00  0.00           C  
HETATM   42  C36 UNL     1       4.810  -0.509  -4.317  1.00  0.00           C  
HETATM   43  C37 UNL     1       5.681   0.491  -3.534  1.00  0.00           C  
HETATM   44  O7  UNL     1       6.984   0.061  -3.762  1.00  0.00           O  
HETATM   45  H1  UNL     1      10.677  -1.967   4.874  1.00  0.00           H  
HETATM   46  H2  UNL     1       8.973  -2.436   4.578  1.00  0.00           H  
HETATM   47  H3  UNL     1       9.321  -0.738   5.117  1.00  0.00           H  
HETATM   48  H4  UNL     1       8.888  -0.638   2.818  1.00  0.00           H  
HETATM   49  H5  UNL     1       9.852  -2.128   2.479  1.00  0.00           H  
HETATM   50  H6  UNL     1      11.943  -0.975   3.183  1.00  0.00           H  
HETATM   51  H7  UNL     1      11.009   0.538   3.510  1.00  0.00           H  
HETATM   52  H8  UNL     1      12.124   0.709   1.328  1.00  0.00           H  
HETATM   53  H9  UNL     1      11.314  -0.849   0.788  1.00  0.00           H  
HETATM   54  H10 UNL     1       9.107   0.307   1.132  1.00  0.00           H  
HETATM   55  H11 UNL     1       9.990   1.736   1.736  1.00  0.00           H  
HETATM   56  H12 UNL     1      11.240   1.824  -0.545  1.00  0.00           H  
HETATM   57  H13 UNL     1      10.242   0.395  -1.042  1.00  0.00           H  
HETATM   58  H14 UNL     1       9.328   2.450  -1.972  1.00  0.00           H  
HETATM   59  H15 UNL     1       9.103   3.140  -0.312  1.00  0.00           H  
HETATM   60  H16 UNL     1       7.642   1.280   0.308  1.00  0.00           H  
HETATM   61  H17 UNL     1       7.838   0.439  -1.226  1.00  0.00           H  
HETATM   62  H18 UNL     1       6.976   2.728  -2.321  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.643   3.187  -0.639  1.00  0.00           H  
HETATM   64  H20 UNL     1       5.211   1.338  -0.232  1.00  0.00           H  
HETATM   65  H21 UNL     1       4.589   2.353  -1.534  1.00  0.00           H  
HETATM   66  H22 UNL     1       6.015  -0.391  -1.656  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.246   1.501  -2.791  1.00  0.00           H  
HETATM   68  H24 UNL     1       1.033   0.702  -3.049  1.00  0.00           H  
HETATM   69  H25 UNL     1       2.068   0.172  -0.235  1.00  0.00           H  
HETATM   70  H26 UNL     1       1.307   1.730  -0.895  1.00  0.00           H  
HETATM   71  H27 UNL     1      -0.230  -0.201   0.251  1.00  0.00           H  
HETATM   72  H28 UNL     1      -0.766   0.592  -1.265  1.00  0.00           H  
HETATM   73  H29 UNL     1       0.305  -2.126  -0.810  1.00  0.00           H  
HETATM   74  H30 UNL     1      -0.586  -2.505  -3.218  1.00  0.00           H  
HETATM   75  H31 UNL     1      -1.647   0.052  -3.350  1.00  0.00           H  
HETATM   76  H32 UNL     1      -2.548  -0.871  -1.576  1.00  0.00           H  
HETATM   77  H33 UNL     1      -2.875  -2.081  -2.877  1.00  0.00           H  
HETATM   78  H34 UNL     1      -1.964  -3.877  -1.629  1.00  0.00           H  
HETATM   79  H35 UNL     1      -1.535  -2.878  -0.237  1.00  0.00           H  
HETATM   80  H36 UNL     1      -3.559  -4.002   0.247  1.00  0.00           H  
HETATM   81  H37 UNL     1      -4.354  -3.475  -1.318  1.00  0.00           H  
HETATM   82  H38 UNL     1      -5.196  -2.346   0.547  1.00  0.00           H  
HETATM   83  H39 UNL     1      -4.392  -1.157  -0.497  1.00  0.00           H  
HETATM   84  H40 UNL     1      -3.226  -2.448   2.074  1.00  0.00           H  
HETATM   85  H41 UNL     1      -2.330  -1.437   0.953  1.00  0.00           H  
HETATM   86  H42 UNL     1      -3.005  -0.249   2.952  1.00  0.00           H  
HETATM   87  H43 UNL     1      -3.638   0.560   1.531  1.00  0.00           H  
HETATM   88  H44 UNL     1      -5.097  -1.180   3.617  1.00  0.00           H  
HETATM   89  H45 UNL     1      -5.087   0.576   3.483  1.00  0.00           H  
HETATM   90  H46 UNL     1      -6.699  -1.483   1.899  1.00  0.00           H  
HETATM   91  H47 UNL     1      -7.153  -0.145   2.920  1.00  0.00           H  
HETATM   92  H48 UNL     1      -6.612   1.591   1.493  1.00  0.00           H  
HETATM   93  H49 UNL     1      -5.696   0.639   0.330  1.00  0.00           H  
HETATM   94  H50 UNL     1      -7.779  -0.621  -0.251  1.00  0.00           H  
HETATM   95  H51 UNL     1      -7.855   1.101  -0.604  1.00  0.00           H  
HETATM   96  H52 UNL     1      -9.144   1.522   1.489  1.00  0.00           H  
HETATM   97  H53 UNL     1      -9.126  -1.354   1.684  1.00  0.00           H  
HETATM   98  H54 UNL     1     -10.256   1.079  -0.654  1.00  0.00           H  
HETATM   99  H55 UNL     1     -10.293  -0.676  -0.333  1.00  0.00           H  
HETATM  100  H56 UNL     1     -10.949   0.753   2.963  1.00  0.00           H  
HETATM  101  H57 UNL     1     -13.438  -0.137   3.309  1.00  0.00           H  
HETATM  102  H58 UNL     1     -13.909   2.639   2.270  1.00  0.00           H  
HETATM  103  H59 UNL     1     -14.472   1.864   3.755  1.00  0.00           H  
HETATM  104  H60 UNL     1     -12.783   2.499   3.719  1.00  0.00           H  
HETATM  105  H61 UNL     1       3.085   0.686  -4.944  1.00  0.00           H  
HETATM  106  H62 UNL     1       2.666  -0.936  -4.367  1.00  0.00           H  
HETATM  107  H63 UNL     1       5.132  -0.400  -5.383  1.00  0.00           H  
HETATM  108  H64 UNL     1       4.972  -1.540  -3.960  1.00  0.00           H  
HETATM  109  H65 UNL     1       5.468   1.475  -3.987  1.00  0.00           H  
HETATM  110  H66 UNL     1       7.072  -0.541  -4.521  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   43   66
CONECT   12   13
CONECT   13   14   41   67
CONECT   14   15   40   68
CONECT   15   16   69   70
CONECT   16   17   71   72
CONECT   17   18   40   73
CONECT   18   19   20   74
CONECT   19   75
CONECT   20   21   76   77
CONECT   21   22   78   79
CONECT   22   23   80   81
CONECT   23   24   82   83
CONECT   24   25   84   85
CONECT   25   26   86   87
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   32   96
CONECT   31   97
CONECT   32   33   98   99
CONECT   33   34   34   38
CONECT   34   35  100
CONECT   35   36   37  101
CONECT   36  102  103  104
CONECT   37   38
CONECT   38   39   39
CONECT   41   42  105  106
CONECT   42   43  107  108
CONECT   43   44  109
CONECT   44  110
END

HMDB0032088
     RDKit          3D
Jimenezin
110112  0  0  0  0  0  0  0  0999 V2000
    9.7020   -1.5960    4.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8125   -1.1879    3.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0483   -0.3798    2.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2409    0.0413    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0433    0.8995    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2544    1.3247   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291    2.1908   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    1.4373   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    2.3325   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    1.6218   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.3724   -2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.1810   -1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    0.3967   -2.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.1258   -2.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    0.6365   -0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -0.0480   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8933   -0.5436   -3.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -1.8196   -2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477   -2.9716   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -3.1942   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119   -1.9872    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2077   -0.4550    2.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0650    0.1194   -0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -1.2018   -2.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9841    0.0611   -3.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0675    0.1722   -0.2353 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

C₃₇H₆₆O₇

Average Molecular Weight

622.9157

Monoisotopic Molecular Weight

622.480854466

IUPAC Name

3-{13-[5-(6-decyl-5-hydroxyoxan-2-yl)oxolan-2-yl]-2,13-dihydroxytridecyl}-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-{13-[5-(6-decyl-5-hydroxyoxan-2-yl)oxolan-2-yl]-2,13-dihydroxytridecyl}-5-methyl-5H-furan-2-one

CAS Registry Number

204185-17-1

SMILES

CCCCCCCCCCC1OC(CCC1O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C37H66O7/c1-3-4-5-6-7-12-15-18-21-33-32(40)22-23-35(43-33)36-25-24-34(44-36)31(39)20-17-14-11-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3

InChI Key

MAHVNJPZHYFHHE-UHFFFAOYSA-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
Long chain fatty alcohol
C-glycosyl compound
Glycosyl compound
2-furanone
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032088)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032088)

Source

Endogenous

Endogenous (HMDB: HMDB0032088)

Plant

Plant (HMDB: HMDB0032088)

Animal

Animal (HMDB: HMDB0032088)

Exogenous

Food

Food (HMDB: HMDB0032088)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0032088)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032088)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032088)

Lipid metabolism pathway (HMDB: HMDB0032088)

Cellular process

Cell signaling (HMDB: HMDB0032088)

Biochemical process

Lipid transport (HMDB: HMDB0032088)

Role

Biological role

Energy source (HMDB: HMDB0032088)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032088)

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	7.2e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00053 g/L	ALOGPS
logP	7.06	ALOGPS
logP	8.68	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	176.4 m³·mol⁻¹	ChemAxon
Polarizability	78.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	252.419	31661259
DarkChem	[M-H]-	246.719	31661259
DeepCCS	[M+H]+	261.521	30932474
DeepCCS	[M-H]-	259.163	30932474
DeepCCS	[M-2H]-	292.048	30932474
DeepCCS	[M+Na]+	267.615	30932474
AllCCS	[M+H]+	274.5	32859911
AllCCS	[M+H-H2O]+	273.5	32859911
AllCCS	[M+NH4]+	275.5	32859911
AllCCS	[M+Na]+	275.7	32859911
AllCCS	[M-H]-	241.1	32859911
AllCCS	[M+Na-2H]-	245.8	32859911
AllCCS	[M+HCOO]-	251.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.98 minutes	32390414
Predicted by Siyang on May 30, 2022	27.4042 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.34 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4856.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	413.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	325.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	821.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1392.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1058.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	193.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2667.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	892.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2719.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	889.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	647.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	321.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	467.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Jimenezin	CCCCCCCCCCC1OC(CCC1O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O	4555.1	Standard polar	33892256
Jimenezin	CCCCCCCCCCC1OC(CCC1O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O	4315.4	Standard non polar	33892256
Jimenezin	CCCCCCCCCCC1OC(CCC1O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O	4682.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Jimenezin,1TMS,isomer #1	CCCCCCCCCCC1OC(C2CCC(C(O)CCCCCCCCCCC(O)CC3=CC(C)OC3=O)O2)CCC1O[Si](C)(C)C	4817.3	Semi standard non polar	33892256
Jimenezin,1TMS,isomer #2	CCCCCCCCCCC1OC(C2CCC(C(CCCCCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)CCC1O	4846.0	Semi standard non polar	33892256
Jimenezin,1TMS,isomer #3	CCCCCCCCCCC1OC(C2CCC(C(O)CCCCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)CCC1O	4840.2	Semi standard non polar	33892256
Jimenezin,2TMS,isomer #1	CCCCCCCCCCC1OC(C2CCC(C(CCCCCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)CCC1O[Si](C)(C)C	4765.4	Semi standard non polar	33892256
Jimenezin,2TMS,isomer #2	CCCCCCCCCCC1OC(C2CCC(C(O)CCCCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)CCC1O[Si](C)(C)C	4741.5	Semi standard non polar	33892256
Jimenezin,2TMS,isomer #3	CCCCCCCCCCC1OC(C2CCC(C(CCCCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)CCC1O	4776.3	Semi standard non polar	33892256
Jimenezin,3TMS,isomer #1	CCCCCCCCCCC1OC(C2CCC(C(CCCCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)CCC1O[Si](C)(C)C	4662.5	Semi standard non polar	33892256
Jimenezin,1TBDMS,isomer #1	CCCCCCCCCCC1OC(C2CCC(C(O)CCCCCCCCCCC(O)CC3=CC(C)OC3=O)O2)CCC1O[Si](C)(C)C(C)(C)C	5026.6	Semi standard non polar	33892256
Jimenezin,1TBDMS,isomer #2	CCCCCCCCCCC1OC(C2CCC(C(CCCCCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)CCC1O	5062.4	Semi standard non polar	33892256
Jimenezin,1TBDMS,isomer #3	CCCCCCCCCCC1OC(C2CCC(C(O)CCCCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)CCC1O	5063.6	Semi standard non polar	33892256
Jimenezin,2TBDMS,isomer #1	CCCCCCCCCCC1OC(C2CCC(C(CCCCCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)CCC1O[Si](C)(C)C(C)(C)C	5191.6	Semi standard non polar	33892256
Jimenezin,2TBDMS,isomer #2	CCCCCCCCCCC1OC(C2CCC(C(O)CCCCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)CCC1O[Si](C)(C)C(C)(C)C	5180.4	Semi standard non polar	33892256
Jimenezin,2TBDMS,isomer #3	CCCCCCCCCCC1OC(C2CCC(C(CCCCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)CCC1O	5215.0	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 - Jimenezin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0r0u-5779834000-d7c78f4cb2b0a231ce04	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jimenezin GC-MS (1 TMS) - 70eV, Positive	splash10-03gi-2419253000-e479ac73339bbf962de5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jimenezin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jimenezin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jimenezin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jimenezin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jimenezin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jimenezin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jimenezin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jimenezin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jimenezin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jimenezin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jimenezin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jimenezin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jimenezin GC-MS ("Jimenezin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - Jimenezin 10V, Positive-QTOF	splash10-0ab9-0121039000-5a0a90d95c5a488beb39	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jimenezin 20V, Positive-QTOF	splash10-0btl-1941162000-d2a18d98be42de908811	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jimenezin 40V, Positive-QTOF	splash10-0i0a-4892020000-db6a36924ac7229484aa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jimenezin 10V, Negative-QTOF	splash10-00di-1100039000-ad3ed94ce3f59e1a6732	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jimenezin 20V, Negative-QTOF	splash10-0002-9112134000-df1119263615df82cd90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jimenezin 40V, Negative-QTOF	splash10-03fr-9868410000-0d53d720df6a79be4779	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jimenezin 10V, Positive-QTOF	splash10-0abl-2220489000-c348f9047ac425e09e35	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jimenezin 20V, Positive-QTOF	splash10-0ap0-8200295000-667d25a58034633b9a15	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jimenezin 40V, Positive-QTOF	splash10-0a5d-9100000000-0aa89aca8153449ae925	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jimenezin 10V, Negative-QTOF	splash10-00di-2100009000-52561f98bb0b226ff081	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jimenezin 20V, Negative-QTOF	splash10-00di-2323149000-443eda9da187e8d2435b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jimenezin 40V, Negative-QTOF	splash10-02ti-9845443000-ee769553b70b936c9c31	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008804

KNApSAcK ID

C00049879

Chemspider ID

35013436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78172849

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1829611

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 Jimenezin (HMDB0032088)

MOL for HMDB0032088 (Jimenezin)

3D MOL for HMDB0032088 (Jimenezin)

3D SDF for HMDB0032088 (Jimenezin)

3D-SDF for HMDB0032088 (Jimenezin)

PDB for HMDB0032088 (Jimenezin)

3D PDB for HMDB0032088 (Jimenezin)

SMILES for HMDB0032088 (Jimenezin)

INCHI for HMDB0032088 (Jimenezin)

Structure for HMDB0032088 (Jimenezin)

3D Structure for HMDB0032088 (Jimenezin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra