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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:51 UTC

Update Date

2022-03-07 02:52:57 UTC

HMDB ID

HMDB0031394

Secondary Accession Numbers

HMDB31394

Metabolite Identification

Common Name

Annonisin

Description

Annonisin 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 Annonisin.

Structure

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


  Mrv0541 05061305552D          

 43 45  0  0  0  0            999 V2000
  -15.5790    9.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    8.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8645    8.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1501    9.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4356    8.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7211    9.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0066    8.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2922    9.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5777    8.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8632    9.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4278    8.2494    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
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 43 32  1  0  0  0  0
 43 34  1  0  0  0  0
M  END

HMDB0031394
     RDKit          3D
Annonisin
105107  0  0  0  0  0  0  0  0999 V2000
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 33 98  1  0
 34 99  1  0
 34100  1  0
 36101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 38105  1  0
M  END


  Mrv0541 05061305552D          

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M  END
> <DATABASE_ID>
HMDB0031394

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCC(O)CCCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-10-17-29(38)31-19-21-33(42-31)34-22-20-32(43-34)30(39)18-12-11-14-27(36)15-13-16-28(37)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3

> <INCHI_KEY>
ZZFFUICBXFIPAB-UHFFFAOYSA-N

> <FORMULA>
C35H62O8

> <MOLECULAR_WEIGHT>
610.862

> <EXACT_MASS>
610.44446896

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
74.54003873350203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-(2,6,11-trihydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
6.406336076333335

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.379898069035093

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.851672293414829

> <JCHEM_PKA_STRONGEST_BASIC>
-1.273821527855442

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
168.86409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-(2,6,11-trihydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031394
     RDKit          3D
Annonisin
105107  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 20 42  1  0
 16 43  1  0
 43 13  1  0
 42 17  1  0
 40 35  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 12 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  0
 17 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  0
 19 77  1  0
 20 78  1  0
 21 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
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 36101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 38105  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     -29.081  17.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.969  15.756   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -27.747  16.274   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -26.414  17.044   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -25.080  16.274   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -23.746  17.044   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.412  16.274   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.079  17.044   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.745  16.274   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.411  17.044   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.669  15.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.003  14.629   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.665  15.399   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.336  14.629   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.332  14.629   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.999  14.629   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.078  16.274   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.337  15.399   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.249  14.743   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.165  16.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.743  14.422   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.671  17.251   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.407  14.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.666  14.629   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.437  15.917   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.000  15.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.002  15.399   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.333  15.399   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.744  17.044   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.671  14.629   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.410  16.274   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.004  15.399   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.973  15.756   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.441  15.917   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.161  16.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.002  16.939   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.333  16.939   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -15.744  18.584   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.671  13.089   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.017  17.961   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.667  17.251   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.003  16.900   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.411  14.773   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   25                                                            
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   17                                                       
CONECT   11   12   14                                                       
CONECT   12   11   18                                                       
CONECT   13   15   16                                                       
CONECT   14   11   27                                                       
CONECT   15   13   27                                                       
CONECT   16   13   28                                                       
CONECT   17   10   29                                                       
CONECT   18   12   30                                                       
CONECT   19   21   31                                                       
CONECT   20   22   32                                                       
CONECT   21   19   33                                                       
CONECT   22   20   34                                                       
CONECT   23   25   26                                                       
CONECT   24   26   28                                                       
CONECT   25    2   23   41                                                  
CONECT   26   23   24   35                                                  
CONECT   27   14   15   36                                                  
CONECT   28   16   24   37                                                  
CONECT   29   17   31   38                                                  
CONECT   30   18   32   39                                                  
CONECT   31   19   29   42                                                  
CONECT   32   20   30   43                                                  
CONECT   33   21   34   42                                                  
CONECT   34   22   33   43                                                  
CONECT   35   26   40   41                                                  
CONECT   36   27                                                            
CONECT   37   28                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   35                                                            
CONECT   41   25   35                                                       
CONECT   42   31   33                                                       
CONECT   43   32   34                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

COMPND    HMDB0031394
HETATM    1  C1  UNL     1     -12.479  -1.452   1.136  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.148  -1.386   2.600  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.727  -1.674   2.877  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.677  -0.773   2.382  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.536  -0.528   0.936  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.356   0.389   0.613  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.511   1.705   1.272  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.378   2.670   0.938  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.292   2.978  -0.502  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.188   3.895  -0.839  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.798   3.459  -0.565  1.00  0.00           C  
HETATM   12  O1  UNL     1      -4.465   3.180   0.734  1.00  0.00           O  
HETATM   13  C12 UNL     1      -4.335   2.339  -1.474  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.764   0.969  -0.987  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.522   0.095  -1.157  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.599   1.030  -1.848  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.180   0.680  -1.687  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.647   0.671  -0.280  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.638  -0.132  -0.487  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.495  -0.767  -1.827  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.781  -2.220  -1.839  1.00  0.00           C  
HETATM   22  O2  UNL     1       0.545  -2.702  -3.153  1.00  0.00           O  
HETATM   23  C21 UNL     1       2.017  -2.789  -1.340  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.347  -2.473  -1.915  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.774  -1.070  -1.802  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.121  -0.735  -2.379  1.00  0.00           C  
HETATM   27  C25 UNL     1       6.302  -1.406  -1.797  1.00  0.00           C  
HETATM   28  O3  UNL     1       6.266  -2.781  -1.911  1.00  0.00           O  
HETATM   29  C26 UNL     1       6.532  -0.943  -0.370  1.00  0.00           C  
HETATM   30  C27 UNL     1       7.720  -1.582   0.282  1.00  0.00           C  
HETATM   31  C28 UNL     1       8.971  -1.279  -0.501  1.00  0.00           C  
HETATM   32  C29 UNL     1      10.153  -1.855   0.161  1.00  0.00           C  
HETATM   33  O4  UNL     1       9.953  -3.258   0.230  1.00  0.00           O  
HETATM   34  C30 UNL     1      10.454  -1.363   1.523  1.00  0.00           C  
HETATM   35  C31 UNL     1      10.726   0.085   1.593  1.00  0.00           C  
HETATM   36  C32 UNL     1      11.947   0.545   1.925  1.00  0.00           C  
HETATM   37  C33 UNL     1      11.954   2.018   1.918  1.00  0.00           C  
HETATM   38  C34 UNL     1      12.433   2.578   3.229  1.00  0.00           C  
HETATM   39  O5  UNL     1      10.621   2.379   1.734  1.00  0.00           O  
HETATM   40  C35 UNL     1       9.890   1.246   1.476  1.00  0.00           C  
HETATM   41  O6  UNL     1       8.656   1.314   1.188  1.00  0.00           O  
HETATM   42  O7  UNL     1      -0.901  -0.631  -2.129  1.00  0.00           O  
HETATM   43  O8  UNL     1      -2.915   2.312  -1.377  1.00  0.00           O  
HETATM   44  H1  UNL     1     -12.697  -0.455   0.712  1.00  0.00           H  
HETATM   45  H2  UNL     1     -11.715  -1.975   0.548  1.00  0.00           H  
HETATM   46  H3  UNL     1     -13.408  -2.107   0.988  1.00  0.00           H  
HETATM   47  H4  UNL     1     -12.831  -2.124   3.128  1.00  0.00           H  
HETATM   48  H5  UNL     1     -12.480  -0.407   3.035  1.00  0.00           H  
HETATM   49  H6  UNL     1     -10.477  -2.761   2.625  1.00  0.00           H  
HETATM   50  H7  UNL     1     -10.626  -1.692   4.014  1.00  0.00           H  
HETATM   51  H8  UNL     1      -9.756   0.226   2.902  1.00  0.00           H  
HETATM   52  H9  UNL     1      -8.691  -1.183   2.749  1.00  0.00           H  
HETATM   53  H10 UNL     1     -10.434  -0.020   0.476  1.00  0.00           H  
HETATM   54  H11 UNL     1      -9.411  -1.479   0.341  1.00  0.00           H  
HETATM   55  H12 UNL     1      -8.112   0.388  -0.443  1.00  0.00           H  
HETATM   56  H13 UNL     1      -7.472  -0.119   1.112  1.00  0.00           H  
HETATM   57  H14 UNL     1      -8.497   1.648   2.386  1.00  0.00           H  
HETATM   58  H15 UNL     1      -9.463   2.200   0.993  1.00  0.00           H  
HETATM   59  H16 UNL     1      -6.471   2.300   1.437  1.00  0.00           H  
HETATM   60  H17 UNL     1      -7.642   3.625   1.486  1.00  0.00           H  
HETATM   61  H18 UNL     1      -8.252   3.528  -0.766  1.00  0.00           H  
HETATM   62  H19 UNL     1      -7.331   2.087  -1.169  1.00  0.00           H  
HETATM   63  H20 UNL     1      -6.283   4.291  -1.896  1.00  0.00           H  
HETATM   64  H21 UNL     1      -6.352   4.836  -0.226  1.00  0.00           H  
HETATM   65  H22 UNL     1      -4.149   4.361  -0.841  1.00  0.00           H  
HETATM   66  H23 UNL     1      -3.861   3.861   1.160  1.00  0.00           H  
HETATM   67  H24 UNL     1      -4.564   2.524  -2.529  1.00  0.00           H  
HETATM   68  H25 UNL     1      -5.567   0.511  -1.557  1.00  0.00           H  
HETATM   69  H26 UNL     1      -4.969   1.069   0.091  1.00  0.00           H  
HETATM   70  H27 UNL     1      -3.195  -0.282  -0.189  1.00  0.00           H  
HETATM   71  H28 UNL     1      -3.744  -0.805  -1.787  1.00  0.00           H  
HETATM   72  H29 UNL     1      -2.838   1.005  -2.966  1.00  0.00           H  
HETATM   73  H30 UNL     1      -0.499   1.377  -2.271  1.00  0.00           H  
HETATM   74  H31 UNL     1      -1.339   0.161   0.409  1.00  0.00           H  
HETATM   75  H32 UNL     1      -0.418   1.692   0.108  1.00  0.00           H  
HETATM   76  H33 UNL     1       1.540   0.500  -0.477  1.00  0.00           H  
HETATM   77  H34 UNL     1       0.707  -0.894   0.325  1.00  0.00           H  
HETATM   78  H35 UNL     1       0.977  -0.238  -2.659  1.00  0.00           H  
HETATM   79  H36 UNL     1      -0.087  -2.726  -1.233  1.00  0.00           H  
HETATM   80  H37 UNL     1       1.003  -2.128  -3.820  1.00  0.00           H  
HETATM   81  H38 UNL     1       2.069  -2.706  -0.181  1.00  0.00           H  
HETATM   82  H39 UNL     1       1.901  -3.944  -1.422  1.00  0.00           H  
HETATM   83  H40 UNL     1       4.136  -3.143  -1.433  1.00  0.00           H  
HETATM   84  H41 UNL     1       3.338  -2.828  -2.987  1.00  0.00           H  
HETATM   85  H42 UNL     1       3.813  -0.770  -0.718  1.00  0.00           H  
HETATM   86  H43 UNL     1       3.056  -0.396  -2.315  1.00  0.00           H  
HETATM   87  H44 UNL     1       5.144  -0.885  -3.483  1.00  0.00           H  
HETATM   88  H45 UNL     1       5.252   0.378  -2.211  1.00  0.00           H  
HETATM   89  H46 UNL     1       7.192  -1.081  -2.401  1.00  0.00           H  
HETATM   90  H47 UNL     1       6.567  -3.020  -2.834  1.00  0.00           H  
HETATM   91  H48 UNL     1       6.688   0.144  -0.368  1.00  0.00           H  
HETATM   92  H49 UNL     1       5.643  -1.218   0.254  1.00  0.00           H  
HETATM   93  H50 UNL     1       7.749  -1.229   1.326  1.00  0.00           H  
HETATM   94  H51 UNL     1       7.519  -2.685   0.288  1.00  0.00           H  
HETATM   95  H52 UNL     1       9.004  -0.225  -0.782  1.00  0.00           H  
HETATM   96  H53 UNL     1       8.864  -1.804  -1.539  1.00  0.00           H  
HETATM   97  H54 UNL     1      11.051  -1.665  -0.505  1.00  0.00           H  
HETATM   98  H55 UNL     1       9.688  -3.570  -0.687  1.00  0.00           H  
HETATM   99  H56 UNL     1       9.530  -1.574   2.160  1.00  0.00           H  
HETATM  100  H57 UNL     1      11.310  -1.929   1.989  1.00  0.00           H  
HETATM  101  H58 UNL     1      12.801  -0.053   2.163  1.00  0.00           H  
HETATM  102  H59 UNL     1      12.609   2.402   1.078  1.00  0.00           H  
HETATM  103  H60 UNL     1      12.045   1.984   4.061  1.00  0.00           H  
HETATM  104  H61 UNL     1      13.522   2.651   3.234  1.00  0.00           H  
HETATM  105  H62 UNL     1      12.033   3.633   3.272  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   13   65
CONECT   12   66
CONECT   13   14   43   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   43   72
CONECT   17   18   42   73
CONECT   18   19   74   75
CONECT   19   20   76   77
CONECT   20   21   42   78
CONECT   21   22   23   79
CONECT   22   80
CONECT   23   24   81   82
CONECT   24   25   83   84
CONECT   25   26   85   86
CONECT   26   27   87   88
CONECT   27   28   29   89
CONECT   28   90
CONECT   29   30   91   92
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   34   97
CONECT   33   98
CONECT   34   35   99  100
CONECT   35   36   36   40
CONECT   36   37  101
CONECT   37   38   39  102
CONECT   38  103  104  105
CONECT   39   40
CONECT   40   41   41
END

HMDB0031394
     RDKit          3D
Annonisin
105107  0  0  0  0  0  0  0  0999 V2000
  -12.4791   -1.4518    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1484   -1.3863    2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7272   -1.6738    2.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6765   -0.7730    2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5357   -0.5285    0.9364 C   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

C₃₅H₆₂O₈

Average Molecular Weight

610.862

Monoisotopic Molecular Weight

610.44446896

IUPAC Name

5-methyl-3-(2,6,11-trihydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-2,5-dihydrofuran-2-one

Traditional Name

5-methyl-3-(2,6,11-trihydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-5H-furan-2-one

CAS Registry Number

194413-43-9

SMILES

CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCC(O)CCCC(O)CC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-10-17-29(38)31-19-21-33(42-31)34-22-20-32(43-34)30(39)18-12-11-14-27(36)15-13-16-28(37)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3

InChI Key

ZZFFUICBXFIPAB-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
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen 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: HMDB0031394)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031394)

Source

Endogenous

Endogenous (HMDB: HMDB0031394)

Plant

Plant (HMDB: HMDB0031394)

Animal

Animal (HMDB: HMDB0031394)

Exogenous

Food

Food (HMDB: HMDB0031394)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031394)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031394)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031394)

Lipid metabolism pathway (HMDB: HMDB0031394)

Cellular process

Cell signaling (HMDB: HMDB0031394)

Biochemical process

Lipid transport (HMDB: HMDB0031394)

Role

Biological role

Energy source (HMDB: HMDB0031394)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031394)

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	0.0012 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	0.0028 g/L	ALOGPS
logP	5.16	ALOGPS
logP	6.41	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	168.86 m³·mol⁻¹	ChemAxon
Polarizability	74.54 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]+	249.489	31661259
DarkChem	[M-H]-	240.871	31661259
DeepCCS	[M+H]+	256.552	30932474
DeepCCS	[M-H]-	254.156	30932474
DeepCCS	[M-2H]-	287.039	30932474
DeepCCS	[M+Na]+	262.589	30932474
AllCCS	[M+H]+	270.7	32859911
AllCCS	[M+H-H2O]+	269.6	32859911
AllCCS	[M+NH4]+	271.7	32859911
AllCCS	[M+Na]+	272.0	32859911
AllCCS	[M-H]-	239.3	32859911
AllCCS	[M+Na-2H]-	243.9	32859911
AllCCS	[M+HCOO]-	249.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Annonisin	CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCC(O)CCCC(O)CC1=CC(C)OC1=O	4649.9	Standard polar	33892256
Annonisin	CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCC(O)CCCC(O)CC1=CC(C)OC1=O	4009.2	Standard non polar	33892256
Annonisin	CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCC(O)CCCC(O)CC1=CC(C)OC1=O	4597.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Annonisin,1TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCCCC(O)CCCC(O)CC3=CC(C)OC3=O)O2)O1	4777.7	Semi standard non polar	33892256
Annonisin,1TMS,isomer #2	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCCCC(O)CCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4773.5	Semi standard non polar	33892256
Annonisin,1TMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCC(CCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4781.3	Semi standard non polar	33892256
Annonisin,1TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCC(O)CCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4757.7	Semi standard non polar	33892256
Annonisin,2TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCCCC(O)CCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4727.7	Semi standard non polar	33892256
Annonisin,2TMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCCCC(CCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4734.5	Semi standard non polar	33892256
Annonisin,2TMS,isomer #3	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCCCC(O)CCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4716.0	Semi standard non polar	33892256
Annonisin,2TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCCCC(CCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4732.5	Semi standard non polar	33892256
Annonisin,2TMS,isomer #5	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCCCC(O)CCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4711.3	Semi standard non polar	33892256
Annonisin,2TMS,isomer #6	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCC(CCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4706.4	Semi standard non polar	33892256
Annonisin,3TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCCCC(CCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4665.3	Semi standard non polar	33892256
Annonisin,3TMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCCCC(O)CCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4644.0	Semi standard non polar	33892256
Annonisin,3TMS,isomer #3	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCCCC(CCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4635.6	Semi standard non polar	33892256
Annonisin,3TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCCCC(CCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4633.4	Semi standard non polar	33892256
Annonisin,4TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCCCC(CCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4556.9	Semi standard non polar	33892256
Annonisin,1TBDMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(O)CCCCC(O)CCCC(O)CC3=CC(C)OC3=O)O2)O1	4992.2	Semi standard non polar	33892256
Annonisin,1TBDMS,isomer #2	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCCCC(O)CCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4990.1	Semi standard non polar	33892256
Annonisin,1TBDMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCC(CCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4998.5	Semi standard non polar	33892256
Annonisin,1TBDMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCC(O)CCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4985.3	Semi standard non polar	33892256
Annonisin,2TBDMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(CCCCC(O)CCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5164.4	Semi standard non polar	33892256
Annonisin,2TBDMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(O)CCCCC(CCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5161.2	Semi standard non polar	33892256
Annonisin,2TBDMS,isomer #3	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(O)CCCCC(O)CCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5155.6	Semi standard non polar	33892256
Annonisin,2TBDMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCCCC(CCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)O1	5158.8	Semi standard non polar	33892256
Annonisin,2TBDMS,isomer #5	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCCCC(O)CCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)O1	5153.0	Semi standard non polar	33892256
Annonisin,2TBDMS,isomer #6	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCC(CCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)O1	5154.6	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 - Annonisin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p6-0665940000-814b0bc405931a04fdab	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (1 TMS) - 70eV, Positive	splash10-0310-2239324000-b429d06af372572d7c3a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annonisin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-16	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 - Annonisin 10V, Positive-QTOF	splash10-002f-0011092000-e59f11628a7de8dfc737	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annonisin 20V, Positive-QTOF	splash10-0006-2931570000-ad30dee8aec32356f2d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annonisin 40V, Positive-QTOF	splash10-00yi-7933240000-6f627af985024a941cf5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annonisin 10V, Negative-QTOF	splash10-0a4i-1100098000-9d7827cd9be37f0f1231	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annonisin 20V, Negative-QTOF	splash10-0005-9312261000-4e169f3b9b037b1202d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annonisin 40V, Negative-QTOF	splash10-03yi-5394340000-2a99921de4303ca8fac0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annonisin 10V, Negative-QTOF	splash10-0a4i-0100109000-96666910058ffc8465f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annonisin 20V, Negative-QTOF	splash10-0bt9-3421946000-ee3e35f7d9a5e4450919	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annonisin 40V, Negative-QTOF	splash10-00or-7428911000-72f576891439de4c8eac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annonisin 10V, Positive-QTOF	splash10-004i-0010390000-5452de56334fd7c8b730	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annonisin 20V, Positive-QTOF	splash10-004i-3110491000-85a459e86adc13e37ec9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annonisin 40V, Positive-QTOF	splash10-052f-9200100000-8e657facdea043f39cc4	2021-09-22	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

FDB003463

KNApSAcK ID

C00044086

Chemspider ID

35013362

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751165

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1826151

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 Annonisin (HMDB0031394)

MOL for HMDB0031394 (Annonisin)

3D MOL for HMDB0031394 (Annonisin)

3D SDF for HMDB0031394 (Annonisin)

3D-SDF for HMDB0031394 (Annonisin)

PDB for HMDB0031394 (Annonisin)

3D PDB for HMDB0031394 (Annonisin)

SMILES for HMDB0031394 (Annonisin)

INCHI for HMDB0031394 (Annonisin)

Structure for HMDB0031394 (Annonisin)

3D Structure for HMDB0031394 (Annonisin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra