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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:24 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031909

Secondary Accession Numbers

HMDB31909

Metabolite Identification

Common Name

Muridienin 2

Description

Muridienin 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 Muridienin 2.

Structure

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


  Mrv0541 05061306132D          

 39 39  0  0  0  0            999 V2000
  -10.1000   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8893   21.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3855   20.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6710   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9565   20.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2421   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5276   20.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8131   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   20.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697   20.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   20.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2363   22.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6563   22.2955    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
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 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 35  1  0  0  0  0
 39 37  1  0  0  0  0
M  END

HMDB0031909
     RDKit          3D
Muridienin 2
105105  0  0  0  0  0  0  0  0999 V2000
   15.2629   -0.4345   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0284   -1.9269   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306132D          

 39 39  0  0  0  0            999 V2000
  -10.1000   21.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0031909

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h16-17,20-21,34-35H,3-15,18-19,22-33H2,1-2H3/b17-16+,21-20+

> <INCHI_KEY>
PGJOSPXBOBXUCT-HIASSRJUSA-N

> <FORMULA>
C37H66O2

> <MOLECULAR_WEIGHT>
542.9187

> <EXACT_MASS>
542.506281356

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
75.33132142958323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
11.02

> <JCHEM_LOGP>
14.406526404333333

> <ALOGPS_LOGS>
-7.89

> <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>
174.88750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031909
     RDKit          3D
Muridienin 2
105105  0  0  0  0  0  0  0  0999 V2000
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 18 74  1  0
 19 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 26 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 34101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 36105  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     -18.853  39.767   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.793  40.124   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.520  38.997   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.186  39.767   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.852  38.997   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.519  39.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.185  38.997   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.851  39.767   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.518  38.997   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.184  39.767   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.850  38.997   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.516  39.767   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.183  38.997   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.849  39.767   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.515  38.997   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.182  39.767   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.152  38.997   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.486  39.767   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.819  38.997   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.153  39.767   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.487  38.997   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.820  39.767   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.154  38.997   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.488  39.767   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.821  38.997   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.155  39.767   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.489  38.997   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.822  39.767   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.156  38.997   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.490  39.767   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.823  38.997   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.157  39.767   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.491  38.997   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.231  39.140   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.262  40.285   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.824  39.767   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.986  41.298   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      22.841  42.329   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      25.492  41.618   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   35                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   36                                                       
CONECT   34   35   36                                                       
CONECT   35    2   34   39                                                  
CONECT   36   33   34   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   35   37                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

COMPND    HMDB0031909
HETATM    1  C1  UNL     1      15.263  -0.434  -0.520  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.028  -1.927  -0.520  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.159  -2.365   0.628  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.804  -1.721   0.604  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.098  -2.085  -0.661  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.711  -1.469  -0.742  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.762   0.023  -0.694  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.360   0.572  -0.788  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.494   0.106   0.332  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.109   0.709   0.163  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.289   0.190   1.339  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.860   0.714   1.301  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.155   0.145   2.497  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.715   0.597   2.565  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.041   0.125   1.331  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.468   0.917   0.445  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.824   0.333  -0.752  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.655   0.669  -0.825  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.386   0.173   0.347  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.401  -0.717   0.232  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.117  -1.198   1.415  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.585  -1.009   1.492  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.159   0.342   1.451  1.00  0.00           C  
HETATM   24  C24 UNL     1      -4.992   1.167   0.230  1.00  0.00           C  
HETATM   25  C25 UNL     1      -5.547   0.573  -1.007  1.00  0.00           C  
HETATM   26  C26 UNL     1      -6.956   0.203  -1.100  1.00  0.00           C  
HETATM   27  C27 UNL     1      -8.041   1.192  -0.992  1.00  0.00           C  
HETATM   28  C28 UNL     1      -8.193   1.982   0.248  1.00  0.00           C  
HETATM   29  C29 UNL     1      -9.435   2.897   0.138  1.00  0.00           C  
HETATM   30  C30 UNL     1     -10.700   2.123  -0.050  1.00  0.00           C  
HETATM   31  C31 UNL     1     -10.955   1.165   1.090  1.00  0.00           C  
HETATM   32  C32 UNL     1     -12.229   0.377   0.915  1.00  0.00           C  
HETATM   33  C33 UNL     1     -12.209  -0.449  -0.338  1.00  0.00           C  
HETATM   34  C34 UNL     1     -13.040  -0.378  -1.348  1.00  0.00           C  
HETATM   35  C35 UNL     1     -12.651  -1.374  -2.366  1.00  0.00           C  
HETATM   36  C36 UNL     1     -12.329  -0.715  -3.677  1.00  0.00           C  
HETATM   37  O1  UNL     1     -11.509  -2.028  -1.888  1.00  0.00           O  
HETATM   38  C37 UNL     1     -11.234  -1.486  -0.659  1.00  0.00           C  
HETATM   39  O2  UNL     1     -10.265  -1.852   0.072  1.00  0.00           O  
HETATM   40  H1  UNL     1      14.919  -0.059   0.466  1.00  0.00           H  
HETATM   41  H2  UNL     1      14.741   0.020  -1.376  1.00  0.00           H  
HETATM   42  H3  UNL     1      16.329  -0.227  -0.634  1.00  0.00           H  
HETATM   43  H4  UNL     1      14.669  -2.298  -1.488  1.00  0.00           H  
HETATM   44  H5  UNL     1      16.023  -2.439  -0.345  1.00  0.00           H  
HETATM   45  H6  UNL     1      14.016  -3.472   0.526  1.00  0.00           H  
HETATM   46  H7  UNL     1      14.686  -2.205   1.603  1.00  0.00           H  
HETATM   47  H8  UNL     1      12.958  -0.638   0.728  1.00  0.00           H  
HETATM   48  H9  UNL     1      12.245  -2.116   1.490  1.00  0.00           H  
HETATM   49  H10 UNL     1      12.714  -1.803  -1.541  1.00  0.00           H  
HETATM   50  H11 UNL     1      11.965  -3.184  -0.689  1.00  0.00           H  
HETATM   51  H12 UNL     1      10.107  -1.917   0.050  1.00  0.00           H  
HETATM   52  H13 UNL     1      10.273  -1.779  -1.704  1.00  0.00           H  
HETATM   53  H14 UNL     1      11.292   0.408   0.208  1.00  0.00           H  
HETATM   54  H15 UNL     1      11.319   0.455  -1.560  1.00  0.00           H  
HETATM   55  H16 UNL     1       9.382   1.679  -0.825  1.00  0.00           H  
HETATM   56  H17 UNL     1       8.940   0.198  -1.746  1.00  0.00           H  
HETATM   57  H18 UNL     1       8.343  -0.994   0.314  1.00  0.00           H  
HETATM   58  H19 UNL     1       8.857   0.367   1.326  1.00  0.00           H  
HETATM   59  H20 UNL     1       7.122   1.798   0.160  1.00  0.00           H  
HETATM   60  H21 UNL     1       6.610   0.336  -0.750  1.00  0.00           H  
HETATM   61  H22 UNL     1       6.270  -0.919   1.333  1.00  0.00           H  
HETATM   62  H23 UNL     1       6.744   0.495   2.303  1.00  0.00           H  
HETATM   63  H24 UNL     1       4.360   0.458   0.362  1.00  0.00           H  
HETATM   64  H25 UNL     1       4.869   1.819   1.403  1.00  0.00           H  
HETATM   65  H26 UNL     1       4.136  -0.976   2.454  1.00  0.00           H  
HETATM   66  H27 UNL     1       4.661   0.407   3.425  1.00  0.00           H  
HETATM   67  H28 UNL     1       2.229   0.200   3.470  1.00  0.00           H  
HETATM   68  H29 UNL     1       2.728   1.703   2.628  1.00  0.00           H  
HETATM   69  H30 UNL     1       2.018  -0.947   1.144  1.00  0.00           H  
HETATM   70  H31 UNL     1       1.480   1.986   0.612  1.00  0.00           H  
HETATM   71  H32 UNL     1       0.944  -0.758  -0.726  1.00  0.00           H  
HETATM   72  H33 UNL     1       1.343   0.720  -1.661  1.00  0.00           H  
HETATM   73  H34 UNL     1      -0.779   1.784  -0.918  1.00  0.00           H  
HETATM   74  H35 UNL     1      -1.069   0.211  -1.739  1.00  0.00           H  
HETATM   75  H36 UNL     1      -1.145   0.496   1.343  1.00  0.00           H  
HETATM   76  H37 UNL     1      -2.619  -1.022  -0.778  1.00  0.00           H  
HETATM   77  H38 UNL     1      -2.822  -2.271   1.597  1.00  0.00           H  
HETATM   78  H39 UNL     1      -2.670  -0.687   2.337  1.00  0.00           H  
HETATM   79  H40 UNL     1      -5.018  -1.686   0.686  1.00  0.00           H  
HETATM   80  H41 UNL     1      -4.903  -1.540   2.461  1.00  0.00           H  
HETATM   81  H42 UNL     1      -4.644   0.931   2.284  1.00  0.00           H  
HETATM   82  H43 UNL     1      -6.237   0.358   1.824  1.00  0.00           H  
HETATM   83  H44 UNL     1      -5.249   2.207   0.447  1.00  0.00           H  
HETATM   84  H45 UNL     1      -3.865   1.221   0.048  1.00  0.00           H  
HETATM   85  H46 UNL     1      -4.851  -0.262  -1.361  1.00  0.00           H  
HETATM   86  H47 UNL     1      -5.361   1.352  -1.827  1.00  0.00           H  
HETATM   87  H48 UNL     1      -7.226  -0.671  -0.422  1.00  0.00           H  
HETATM   88  H49 UNL     1      -7.086  -0.285  -2.136  1.00  0.00           H  
HETATM   89  H50 UNL     1      -7.972   1.872  -1.895  1.00  0.00           H  
HETATM   90  H51 UNL     1      -9.025   0.618  -1.112  1.00  0.00           H  
HETATM   91  H52 UNL     1      -8.294   1.398   1.161  1.00  0.00           H  
HETATM   92  H53 UNL     1      -7.363   2.736   0.323  1.00  0.00           H  
HETATM   93  H54 UNL     1      -9.517   3.478   1.073  1.00  0.00           H  
HETATM   94  H55 UNL     1      -9.271   3.613  -0.693  1.00  0.00           H  
HETATM   95  H56 UNL     1     -11.550   2.847  -0.039  1.00  0.00           H  
HETATM   96  H57 UNL     1     -10.751   1.597  -1.018  1.00  0.00           H  
HETATM   97  H58 UNL     1     -10.119   0.411   1.152  1.00  0.00           H  
HETATM   98  H59 UNL     1     -10.960   1.703   2.046  1.00  0.00           H  
HETATM   99  H60 UNL     1     -12.341  -0.312   1.769  1.00  0.00           H  
HETATM  100  H61 UNL     1     -13.120   1.036   0.903  1.00  0.00           H  
HETATM  101  H62 UNL     1     -13.881   0.282  -1.461  1.00  0.00           H  
HETATM  102  H63 UNL     1     -13.460  -2.136  -2.498  1.00  0.00           H  
HETATM  103  H64 UNL     1     -11.260  -0.407  -3.663  1.00  0.00           H  
HETATM  104  H65 UNL     1     -12.495  -1.462  -4.498  1.00  0.00           H  
HETATM  105  H66 UNL     1     -12.924   0.185  -3.879  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   57   58
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   16   69
CONECT   16   17   70
CONECT   17   18   71   72
CONECT   18   19   73   74
CONECT   19   20   20   75
CONECT   20   21   76
CONECT   21   22   77   78
CONECT   22   23   79   80
CONECT   23   24   81   82
CONECT   24   25   83   84
CONECT   25   26   85   86
CONECT   26   27   87   88
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33   34   34   38
CONECT   34   35  101
CONECT   35   36   37  102
CONECT   36  103  104  105
CONECT   37   38
CONECT   38   39   39
END

HMDB0031909
     RDKit          3D
Muridienin 2
105105  0  0  0  0  0  0  0  0999 V2000
   15.2629   -0.4345   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0284   -1.9269   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1594   -2.3649    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8044   -1.7209    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0983   -2.0848   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7110   -1.4689   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7617    0.0231   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3601    0.5725   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935    0.1059    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087    0.7085    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    0.1895    1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    0.7136    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549    0.1446    2.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    0.5968    2.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    0.1249    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    0.9168    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    0.3326   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    0.6693   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.1733    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -0.7168    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -1.1980    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -1.0093    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587    0.3420    1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916    1.1668    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473    0.5730   -1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9557    0.2027   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0414    1.1921   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1934    1.9824    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4353    2.8974    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7001    2.1226   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9549    1.1649    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2293    0.3771    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2086   -0.4488   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0395   -0.3782   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6511   -1.3743   -2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3288   -0.7152   -3.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5088   -2.0279   -1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2336   -1.4857   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2655   -1.8518    0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9185   -0.0590    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7414    0.0201   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3292   -0.2274   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6688   -2.2975   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0235   -2.4395   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0158   -3.4721    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6864   -2.2046    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9581   -0.6382    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2454   -2.1165    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0182   -1.6856    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025   -1.5397    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    0.9313    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373    0.3576    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2485    2.2070    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647    1.2215    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515   -0.2625   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613    1.3516   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2263   -0.6712   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0864   -0.2854   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9721    1.8721   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0253    0.6180   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2938    1.3983    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3633    2.7364    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166    3.4785    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2715    3.6127   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5498    2.8475   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7515    1.5966   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1194    0.4106    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9596    1.7031    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3411   -0.3125    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1204    1.0357    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8815    0.2822   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4598   -2.1361   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4946   -1.4616   -4.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9239    0.1850   -3.8794 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

Value	Source
3-(13,17-Dotriacontadienyl)-5-methyl-2(5H)-furanone	HMDB

Chemical Formula

C₃₇H₆₆O₂

Average Molecular Weight

542.9187

Monoisotopic Molecular Weight

542.506281356

IUPAC Name

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

Traditional Name

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

CAS Registry Number

185502-81-2

SMILES

CCCCCCCCCCCCCC\C=C\CC\C=C\CCCCCCCCCCCCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C37H66O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h16-17,20-21,34-35H,3-15,18-19,22-33H2,1-2H3/b17-16+,21-20+

InChI Key

PGJOSPXBOBXUCT-HIASSRJUSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031909)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031909)

Source

Endogenous

Endogenous (HMDB: HMDB0031909)

Plant

Plant (HMDB: HMDB0031909)

Animal

Animal (HMDB: HMDB0031909)

Exogenous

Food

Food (HMDB: HMDB0031909)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031909)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031909)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031909)

Lipid metabolism pathway (HMDB: HMDB0031909)

Biochemical process

Lipid transport (HMDB: HMDB0031909)

Role

Biological role

Energy source (HMDB: HMDB0031909)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.9e-06 g/L	ALOGPS
logP	11.02	ALOGPS
logP	14.41	ChemAxon
logS	-7.9	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	29	ChemAxon
Refractivity	174.89 m³·mol⁻¹	ChemAxon
Polarizability	75.33 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]+	246.383	31661259
DarkChem	[M-H]-	246.035	31661259
DeepCCS	[M+H]+	249.466	30932474
DeepCCS	[M-H]-	246.185	30932474
DeepCCS	[M-2H]-	281.991	30932474
DeepCCS	[M+Na]+	258.282	30932474
AllCCS	[M+H]+	249.3	32859911
AllCCS	[M+H-H2O]+	248.0	32859911
AllCCS	[M+NH4]+	250.6	32859911
AllCCS	[M+Na]+	250.9	32859911
AllCCS	[M-H]-	250.3	32859911
AllCCS	[M+Na-2H]-	256.3	32859911
AllCCS	[M+HCOO]-	263.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Muridienin 2	CCCCCCCCCCCCCC\C=C\CC\C=C\CCCCCCCCCCCCC1=CC(C)OC1=O	4837.3	Standard polar	33892256
Muridienin 2	CCCCCCCCCCCCCC\C=C\CC\C=C\CCCCCCCCCCCCC1=CC(C)OC1=O	4046.5	Standard non polar	33892256
Muridienin 2	CCCCCCCCCCCCCC\C=C\CC\C=C\CCCCCCCCCCCCC1=CC(C)OC1=O	4182.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Muridienin 2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-053i-3973200000-ef97be91379e71fdc73b	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 - Muridienin 2 10V, Positive-QTOF	splash10-0006-0010490000-eec17cdd5957b1b469a3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muridienin 2 20V, Positive-QTOF	splash10-0f7k-0122910000-e81b0ddedc4014f54bc8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muridienin 2 40V, Positive-QTOF	splash10-106v-1120900000-faf03bf333ebf850608c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muridienin 2 10V, Negative-QTOF	splash10-0006-1000390000-7471276d5de06bd9489e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muridienin 2 20V, Negative-QTOF	splash10-0005-2000890000-eda3b952de557ee392e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muridienin 2 40V, Negative-QTOF	splash10-00kb-3000900000-ba63ae5e8ca631be66df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muridienin 2 10V, Positive-QTOF	splash10-0006-0010190000-816ba803f193eef570b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muridienin 2 20V, Positive-QTOF	splash10-002g-2000390000-aa8b0f89d7963ff02274	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muridienin 2 40V, Positive-QTOF	splash10-05mo-9001400000-cc52c9716a78eb65fc24	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muridienin 2 10V, Negative-QTOF	splash10-0006-0000090000-d173f19dcb6691bff8db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muridienin 2 20V, Negative-QTOF	splash10-0006-2000290000-2b0e23cd399eb9ac4e56	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muridienin 2 40V, Negative-QTOF	splash10-006t-5500930000-2c57897b1314bec99f66	2021-09-22	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

FDB008596

KNApSAcK ID

C00044256

Chemspider ID

35013410

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751211

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Muridienin 2 (HMDB0031909)

MOL for HMDB0031909 (Muridienin 2)

3D MOL for HMDB0031909 (Muridienin 2)

3D SDF for HMDB0031909 (Muridienin 2)

3D-SDF for HMDB0031909 (Muridienin 2)

PDB for HMDB0031909 (Muridienin 2)

3D PDB for HMDB0031909 (Muridienin 2)

SMILES for HMDB0031909 (Muridienin 2)

INCHI for HMDB0031909 (Muridienin 2)

Structure for HMDB0031909 (Muridienin 2)

3D Structure for HMDB0031909 (Muridienin 2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra