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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:46 UTC

Update Date

2022-03-07 02:53:14 UTC

HMDB ID

HMDB0032094

Secondary Accession Numbers

HMDB32094

Metabolite Identification

Common Name

Panatellin

Description

Panatellin 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 Panatellin.

Structure

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


  Mrv0541 05061306212D          

 40 41  0  0  0  0            999 V2000
   -2.0386   18.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5281   24.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   18.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   18.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   18.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   18.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2727   20.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4523   20.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6083   21.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061   18.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1167   19.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8206   18.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5079   23.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6874   24.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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 40 34  1  0  0  0  0
M  END

HMDB0032094
     RDKit          3D
Panatellin
104105  0  0  0  0  0  0  0  0999 V2000
  -12.7868    2.2837    2.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306212D          

 40 41  0  0  0  0            999 V2000
   -2.0386   18.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0032094

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O5/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-12-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3

> <INCHI_KEY>
UYZAPRRSXWLQCO-UHFFFAOYSA-N

> <FORMULA>
C35H64O5

> <MOLECULAR_WEIGHT>
564.8797

> <EXACT_MASS>
564.475375158

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
73.51203153886749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{11-hydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl}-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
8.96

> <JCHEM_LOGP>
10.479691692

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.432474809215588

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.873469726094928

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148664983209411

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
166.00419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{11-hydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl}-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032094
     RDKit          3D
Panatellin
104105  0  0  0  0  0  0  0  0999 V2000
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 14 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 21 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 34100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 36104  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      -3.805  35.236   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.586  45.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.472  34.466   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.138  35.236   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.196  34.466   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.529  35.236   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.863  34.466   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.197  35.236   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.530  34.466   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.864  35.236   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.198  34.466   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.642  38.812   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.111  38.651   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.269  40.219   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.531  35.236   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.485  37.244   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.800  40.380   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.865  34.466   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.953  37.083   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.427  41.787   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.199  35.236   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.327  35.676   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.958  41.948   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.532  34.466   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.795  35.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.361  32.934   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.867  32.614   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.091  43.675   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.252  45.206   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.585  43.355   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.866  35.236   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.169  34.109   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.200  34.466   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.637  33.948   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.815  44.688   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.866  36.776   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      21.074  32.863   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      29.283  44.849   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      31.845  45.833   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      17.607  35.092   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   29                                                            
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   15                                                       
CONECT   12   13   14                                                       
CONECT   13   12   16                                                       
CONECT   14   12   17                                                       
CONECT   15   11   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   30                                                       
CONECT   24   21   31                                                       
CONECT   25   22   32                                                       
CONECT   26   27   33                                                       
CONECT   27   26   34                                                       
CONECT   28   29   30                                                       
CONECT   29    2   28   39                                                  
CONECT   30   23   28   35                                                  
CONECT   31   24   33   36                                                  
CONECT   32   25   34   37                                                  
CONECT   33   26   31   40                                                  
CONECT   34   27   32   40                                                  
CONECT   35   30   38   39                                                  
CONECT   36   31                                                            
CONECT   37   32                                                            
CONECT   38   35                                                            
CONECT   39   29   35                                                       
CONECT   40   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

COMPND    HMDB0032094
HETATM    1  C1  UNL     1     -12.787   2.284   2.529  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.762   0.891   1.960  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.285   0.875   0.523  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.889   1.432   0.367  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.934   0.616   1.177  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.513   1.100   1.078  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.940   1.081  -0.298  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.898  -0.293  -0.936  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.297  -0.104  -2.307  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.146  -1.313  -3.124  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.374  -2.473  -2.699  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.941  -2.398  -2.386  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.644  -1.562  -1.182  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.125  -1.516  -0.916  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.984  -0.656   0.350  1.00  0.00           C  
HETATM   16  O1  UNL     1      -3.696  -1.330   1.353  1.00  0.00           O  
HETATM   17  C16 UNL     1      -1.532  -0.459   0.690  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.841   0.403  -0.307  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.632  -0.033  -0.037  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.472  -1.444   0.316  1.00  0.00           C  
HETATM   21  C20 UNL     1       1.458  -2.085   1.223  1.00  0.00           C  
HETATM   22  O2  UNL     1       1.125  -3.470   1.392  1.00  0.00           O  
HETATM   23  C21 UNL     1       2.892  -1.979   0.872  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.540  -0.651   0.816  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.016  -0.806   0.427  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.731  -1.627   1.422  1.00  0.00           C  
HETATM   27  C25 UNL     1       7.218  -1.766   1.112  1.00  0.00           C  
HETATM   28  C26 UNL     1       7.945  -0.459   1.090  1.00  0.00           C  
HETATM   29  C27 UNL     1       9.426  -0.652   0.778  1.00  0.00           C  
HETATM   30  C28 UNL     1      10.115   0.712   0.785  1.00  0.00           C  
HETATM   31  C29 UNL     1       9.549   1.660  -0.225  1.00  0.00           C  
HETATM   32  C30 UNL     1      10.241   2.975  -0.263  1.00  0.00           C  
HETATM   33  C31 UNL     1      11.650   2.817  -0.756  1.00  0.00           C  
HETATM   34  C32 UNL     1      12.267   1.750  -1.197  1.00  0.00           C  
HETATM   35  C33 UNL     1      13.660   2.078  -1.570  1.00  0.00           C  
HETATM   36  C34 UNL     1      14.557   1.311  -0.610  1.00  0.00           C  
HETATM   37  O3  UNL     1      13.798   3.431  -1.306  1.00  0.00           O  
HETATM   38  C35 UNL     1      12.623   3.940  -0.813  1.00  0.00           C  
HETATM   39  O4  UNL     1      12.356   5.136  -0.455  1.00  0.00           O  
HETATM   40  O5  UNL     1      -0.829  -1.605   0.856  1.00  0.00           O  
HETATM   41  H1  UNL     1     -11.993   2.400   3.320  1.00  0.00           H  
HETATM   42  H2  UNL     1     -12.608   3.038   1.726  1.00  0.00           H  
HETATM   43  H3  UNL     1     -13.751   2.519   3.063  1.00  0.00           H  
HETATM   44  H4  UNL     1     -13.806   0.507   1.986  1.00  0.00           H  
HETATM   45  H5  UNL     1     -12.146   0.260   2.628  1.00  0.00           H  
HETATM   46  H6  UNL     1     -13.029   1.514  -0.037  1.00  0.00           H  
HETATM   47  H7  UNL     1     -12.363  -0.152   0.112  1.00  0.00           H  
HETATM   48  H8  UNL     1     -10.918   2.491   0.715  1.00  0.00           H  
HETATM   49  H9  UNL     1     -10.648   1.353  -0.721  1.00  0.00           H  
HETATM   50  H10 UNL     1     -10.066  -0.444   0.948  1.00  0.00           H  
HETATM   51  H11 UNL     1     -10.223   0.774   2.255  1.00  0.00           H  
HETATM   52  H12 UNL     1      -8.516   2.160   1.416  1.00  0.00           H  
HETATM   53  H13 UNL     1      -7.916   0.532   1.818  1.00  0.00           H  
HETATM   54  H14 UNL     1      -6.918   1.513  -0.235  1.00  0.00           H  
HETATM   55  H15 UNL     1      -8.537   1.785  -0.925  1.00  0.00           H  
HETATM   56  H16 UNL     1      -8.931  -0.698  -1.007  1.00  0.00           H  
HETATM   57  H17 UNL     1      -7.325  -0.985  -0.293  1.00  0.00           H  
HETATM   58  H18 UNL     1      -6.512   0.659  -2.339  1.00  0.00           H  
HETATM   59  H19 UNL     1      -8.161   0.484  -2.853  1.00  0.00           H  
HETATM   60  H20 UNL     1      -8.217  -1.693  -3.320  1.00  0.00           H  
HETATM   61  H21 UNL     1      -6.816  -0.968  -4.153  1.00  0.00           H  
HETATM   62  H22 UNL     1      -6.952  -3.009  -1.877  1.00  0.00           H  
HETATM   63  H23 UNL     1      -6.465  -3.248  -3.545  1.00  0.00           H  
HETATM   64  H24 UNL     1      -4.503  -3.424  -2.145  1.00  0.00           H  
HETATM   65  H25 UNL     1      -4.308  -2.077  -3.254  1.00  0.00           H  
HETATM   66  H26 UNL     1      -5.031  -0.551  -1.293  1.00  0.00           H  
HETATM   67  H27 UNL     1      -5.144  -1.978  -0.259  1.00  0.00           H  
HETATM   68  H28 UNL     1      -2.602  -1.060  -1.756  1.00  0.00           H  
HETATM   69  H29 UNL     1      -2.830  -2.540  -0.654  1.00  0.00           H  
HETATM   70  H30 UNL     1      -3.510   0.293   0.148  1.00  0.00           H  
HETATM   71  H31 UNL     1      -3.488  -0.977   2.253  1.00  0.00           H  
HETATM   72  H32 UNL     1      -1.539   0.137   1.658  1.00  0.00           H  
HETATM   73  H33 UNL     1      -0.946   1.494  -0.117  1.00  0.00           H  
HETATM   74  H34 UNL     1      -1.026   0.145  -1.366  1.00  0.00           H  
HETATM   75  H35 UNL     1       1.194   0.149  -0.985  1.00  0.00           H  
HETATM   76  H36 UNL     1       0.939   0.571   0.820  1.00  0.00           H  
HETATM   77  H37 UNL     1       0.423  -2.030  -0.662  1.00  0.00           H  
HETATM   78  H38 UNL     1       1.255  -1.671   2.257  1.00  0.00           H  
HETATM   79  H39 UNL     1       0.964  -3.888   0.510  1.00  0.00           H  
HETATM   80  H40 UNL     1       3.491  -2.639   1.591  1.00  0.00           H  
HETATM   81  H41 UNL     1       3.118  -2.480  -0.125  1.00  0.00           H  
HETATM   82  H42 UNL     1       3.517  -0.145   1.835  1.00  0.00           H  
HETATM   83  H43 UNL     1       3.066   0.069   0.149  1.00  0.00           H  
HETATM   84  H44 UNL     1       4.976  -1.298  -0.589  1.00  0.00           H  
HETATM   85  H45 UNL     1       5.462   0.192   0.220  1.00  0.00           H  
HETATM   86  H46 UNL     1       5.636  -1.298   2.460  1.00  0.00           H  
HETATM   87  H47 UNL     1       5.345  -2.685   1.370  1.00  0.00           H  
HETATM   88  H48 UNL     1       7.298  -2.302   0.140  1.00  0.00           H  
HETATM   89  H49 UNL     1       7.617  -2.454   1.890  1.00  0.00           H  
HETATM   90  H50 UNL     1       7.870   0.011   2.077  1.00  0.00           H  
HETATM   91  H51 UNL     1       7.464   0.147   0.270  1.00  0.00           H  
HETATM   92  H52 UNL     1       9.486  -1.109  -0.221  1.00  0.00           H  
HETATM   93  H53 UNL     1       9.854  -1.255   1.578  1.00  0.00           H  
HETATM   94  H54 UNL     1      11.203   0.644   0.826  1.00  0.00           H  
HETATM   95  H55 UNL     1       9.857   1.212   1.800  1.00  0.00           H  
HETATM   96  H56 UNL     1       9.534   1.249  -1.257  1.00  0.00           H  
HETATM   97  H57 UNL     1       8.472   1.882   0.037  1.00  0.00           H  
HETATM   98  H58 UNL     1       9.730   3.686  -0.939  1.00  0.00           H  
HETATM   99  H59 UNL     1      10.230   3.422   0.758  1.00  0.00           H  
HETATM  100  H60 UNL     1      11.797   0.748  -1.302  1.00  0.00           H  
HETATM  101  H61 UNL     1      13.883   1.806  -2.628  1.00  0.00           H  
HETATM  102  H62 UNL     1      15.604   1.620  -0.737  1.00  0.00           H  
HETATM  103  H63 UNL     1      14.190   1.566   0.423  1.00  0.00           H  
HETATM  104  H64 UNL     1      14.417   0.210  -0.748  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8   54   55
CONECT    8    9   56   57
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   17   70
CONECT   16   71
CONECT   17   18   40   72
CONECT   18   19   73   74
CONECT   19   20   75   76
CONECT   20   21   40   77
CONECT   21   22   23   78
CONECT   22   79
CONECT   23   24   80   81
CONECT   24   25   82   83
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   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
END

HMDB0032094
     RDKit          3D
Panatellin
104105  0  0  0  0  0  0  0  0999 V2000
  -12.7868    2.2837    2.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7615    0.8913    1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2854    0.8751    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8887    1.4319    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9340    0.6162    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5126    1.1003    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9401    1.0814   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8981   -0.2931   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972   -0.1042   -2.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1456   -1.3132   -3.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3738   -2.4731   -2.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409   -2.3980   -2.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -1.5616   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -1.5159   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -0.6556    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -1.3295    1.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   -0.4593    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    0.4032   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.0333   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -1.4441    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585   -2.0845    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -3.4696    1.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920   -1.9788    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -0.6506    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -0.8056    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -1.6266    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178   -1.7660    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9446   -0.4591    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4255   -0.6518    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152    0.7121    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    1.6599   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2409    2.9751   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6502    2.8169   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2666    1.7499   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6604    2.0778   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5569    1.3113   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7976    3.4312   -1.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6233    3.9403   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3556    5.1361   -0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -1.6046    0.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6077    3.0382    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7511    2.5190    3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8061    0.5068    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9641   -3.8876    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -2.6393    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -2.4801   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -0.1450    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    0.0686    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -1.2976   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    0.1918    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -1.2977    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3450   -2.6850    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978   -2.3021    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174   -2.4544    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    0.0106    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640    0.1475    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861   -1.1087   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8536   -1.2549    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2031    0.6444    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8567    1.2119    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5339    1.2493   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    1.8817    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7303    3.6859   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2297    3.4215    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7969    0.7485   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8832    1.8056   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6037    1.6199   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1897    1.5656    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4171    0.2103   -0.7483 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

C₃₅H₆₄O₅

Average Molecular Weight

564.8797

Monoisotopic Molecular Weight

564.475375158

IUPAC Name

3-{11-hydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl}-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-{11-hydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl}-5-methyl-5H-furan-2-one

CAS Registry Number

205439-32-3

SMILES

CCCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H64O5/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-12-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3

InChI Key

UYZAPRRSXWLQCO-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
2-furanone
Dihydrofuran
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
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

Extracellular (HMDB: HMDB0032094)
Membrane (HMDB: HMDB0032094)

Biofluid or Excreta

Urine (HMDB: HMDB0032094)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032094)

Source

Endogenous

Endogenous (HMDB: HMDB0032094)

Plant

Plant (HMDB: HMDB0032094)

Animal

Animal (HMDB: HMDB0032094)

Exogenous

Food

Food (HMDB: HMDB0032094)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032094)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032094)

Cellular process

Cell signaling (HMDB: HMDB0032094)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032094)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032094)

Nutrient

Nutrient (HMDB: HMDB0032094)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032094)

Emulsifier (HMDB: HMDB0032094)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	62 - 64 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	8.96	ALOGPS
logP	10.48	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	166 m³·mol⁻¹	ChemAxon
Polarizability	73.51 Å³	ChemAxon
Number of Rings	2	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]+	243.484	31661259
DarkChem	[M-H]-	243.253	31661259
DeepCCS	[M+H]+	250.515	30932474
DeepCCS	[M-H]-	247.904	30932474
DeepCCS	[M-2H]-	282.573	30932474
DeepCCS	[M+Na]+	257.998	30932474
AllCCS	[M+H]+	264.2	32859911
AllCCS	[M+H-H2O]+	262.9	32859911
AllCCS	[M+NH4]+	265.4	32859911
AllCCS	[M+Na]+	265.7	32859911
AllCCS	[M-H]-	234.2	32859911
AllCCS	[M+Na-2H]-	238.7	32859911
AllCCS	[M+HCOO]-	243.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panatellin	CCCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O	4508.2	Standard polar	33892256
Panatellin	CCCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O	4056.5	Standard non polar	33892256
Panatellin	CCCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O	4292.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panatellin,1TMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCCCCCCCCCC2=CC(C)OC2=O)O1	4269.2	Semi standard non polar	33892256
Panatellin,1TMS,isomer #2	CCCCCCCCCCCCCCC(O)C1CCC(C(CCCCCCCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4269.2	Semi standard non polar	33892256
Panatellin,2TMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCCCCCCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4221.2	Semi standard non polar	33892256
Panatellin,1TBDMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCCCCCCCCCC2=CC(C)OC2=O)O1	4514.8	Semi standard non polar	33892256
Panatellin,1TBDMS,isomer #2	CCCCCCCCCCCCCCC(O)C1CCC(C(CCCCCCCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	4514.8	Semi standard non polar	33892256
Panatellin,2TBDMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCCCCCCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	4693.0	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 - Panatellin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-1194110000-5a791658c1aa49ba2055	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panatellin GC-MS (1 TMS) - 70eV, Positive	splash10-01bi-5029012000-8cb450ceb74127c7c0fd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panatellin GC-MS ("Panatellin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panatellin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panatellin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panatellin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panatellin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panatellin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	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 - Panatellin 10V, Positive-QTOF	splash10-014j-0021190000-40b49857816752725715	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panatellin 20V, Positive-QTOF	splash10-000b-1930230000-b8048f82505001bc7eae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panatellin 40V, Positive-QTOF	splash10-0f72-2920100000-db432caeae188213e2dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panatellin 10V, Negative-QTOF	splash10-03di-0010090000-b07c277d2189040e6cbb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panatellin 20V, Negative-QTOF	splash10-01ot-1273090000-cbf3113656fa4344d500	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panatellin 40V, Negative-QTOF	splash10-01di-2194100000-82965f85eca91ff3b899	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panatellin 10V, Positive-QTOF	splash10-00mk-1010190000-af83bbb6677616e3c36c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panatellin 20V, Positive-QTOF	splash10-00kb-3000090000-91fc4515e655ba822375	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panatellin 40V, Positive-QTOF	splash10-0006-9001000000-760ce01db1b90477c37d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panatellin 10V, Negative-QTOF	splash10-03di-0000090000-e79a4626b9add5271a1b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panatellin 20V, Negative-QTOF	splash10-03di-2052090000-aa3be07c337ea1dc473d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panatellin 40V, Negative-QTOF	splash10-014j-9346010000-918bd0c5470074eb3c17	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

FDB008810

KNApSAcK ID

C00049857

Chemspider ID

35013441

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73107670

PDB ID

Not Available

ChEBI ID

176065

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Panatellin (HMDB0032094)

MOL for HMDB0032094 (Panatellin)

3D MOL for HMDB0032094 (Panatellin)

3D SDF for HMDB0032094 (Panatellin)

3D-SDF for HMDB0032094 (Panatellin)

PDB for HMDB0032094 (Panatellin)

3D PDB for HMDB0032094 (Panatellin)

SMILES for HMDB0032094 (Panatellin)

INCHI for HMDB0032094 (Panatellin)

Structure for HMDB0032094 (Panatellin)

3D Structure for HMDB0032094 (Panatellin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra