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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:21:00 UTC

Update Date

2022-03-07 02:53:47 UTC

HMDB ID

HMDB0033603

Secondary Accession Numbers

HMDB33603

Metabolite Identification

Common Name

Annoglaxin

Description

Annoglaxin 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 Annoglaxin.

Structure

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


  Mrv0541 02241214532D          

 43 44  0  0  0  0            999 V2000
   -5.5619   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933   -1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670   -1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273   -0.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021   -0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6362    0.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -3.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4644   -1.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
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  3  4  1  0  0  0  0
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 37 42  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END

HMDB0033603
     RDKit          3D
Annoglaxin
105106  0  0  0  0  0  0  0  0999 V2000
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 33 95  1  0
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 34 97  1  0
 34 98  1  0
 35 99  1  0
 35100  1  0
 37101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 39105  1  0
M  END


  Mrv0541 02241214532D          

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  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 12  1  0  0  0  0
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 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033603

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(O)CC(O)C1CCC(O1)C(O)CCC(=O)CCCC(O)CCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-12-17-30(38)25-32(40)34-23-22-33(43-34)31(39)21-20-29(37)19-14-18-28(36)16-13-10-11-15-27-24-26(2)42-35(27)41/h24,26,28,30-34,36,38-40H,3-23,25H2,1-2H3

> <INCHI_KEY>
MLGJWMBFVBVZQY-UHFFFAOYSA-N

> <FORMULA>
C35H62O8

> <MOLECULAR_WEIGHT>
610.862

> <EXACT_MASS>
610.44446896

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
74.4354814559226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{13-[5-(1,3-dihydroxytridecyl)oxolan-2-yl]-6,13-dihydroxy-10-oxotridecyl}-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
6.454242906666664

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.349169760608458

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.80557305558371

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2447659730967424

> <JCHEM_POLAR_SURFACE_AREA>
133.51999999999998

> <JCHEM_REFRACTIVITY>
169.94100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{13-[5-(1,3-dihydroxytridecyl)oxolan-2-yl]-6,13-dihydroxy-10-oxotridecyl}-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033603
     RDKit          3D
Annoglaxin
105106  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 19 43  1  0
 43 16  1  0
 41 36  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
 13 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  0
 20 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 35 99  1  0
 35100  1  0
 37101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 39105  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.382  -1.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.881  -3.313   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.338  -3.284   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.891  -1.811   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.151  -0.932   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.174   0.611   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.521   1.359   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.852   1.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.410  -4.513   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.012  -5.932   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.968  -4.513   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.467   0.732   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.189   1.587   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.803   0.914   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.528   1.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.143   1.102   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.135   1.963   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.520   1.289   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.796   2.145   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.181   1.472   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.459   2.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.845   1.659   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.120   2.518   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.546  -3.554   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.212  -4.323   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.878  -3.554   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.544  -4.323   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.791  -3.554   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.125  -4.323   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.459  -3.554   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.793  -4.323   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.128  -3.554   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.462  -4.323   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.796  -3.554   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.294   3.127   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.027   3.503   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.570   1.986   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.521   3.202   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.657   4.482   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.171   4.055   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.184   5.932   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.991   0.503   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.600  -2.012   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   12                                                       
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   24                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   37   40                                                  
CONECT   24   11   25   43                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   13                                                            
CONECT   36   17                                                            
CONECT   37   23   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   23   39                                                       
CONECT   41   39                                                            
CONECT   42   37                                                            
CONECT   43   24                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

COMPND    HMDB0033603
HETATM    1  C1  UNL     1     -14.999   0.108   0.375  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.153  -1.139   0.373  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.802  -0.872  -0.262  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.030   0.201   0.476  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.706   0.366  -0.269  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.847   1.411   0.364  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.553   1.583  -0.359  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.709   0.301  -0.393  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.464   0.647  -1.156  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.493  -0.488  -1.302  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.992  -1.016   0.034  1.00  0.00           C  
HETATM   12  O1  UNL     1      -4.345  -0.047   0.766  1.00  0.00           O  
HETATM   13  C12 UNL     1      -4.153  -2.258  -0.161  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.951  -2.033  -1.021  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.253  -3.232  -1.125  1.00  0.00           O  
HETATM   16  C14 UNL     1      -2.035  -0.961  -0.597  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.869  -0.908  -1.602  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.066  -0.035  -0.797  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.216  -0.492   0.606  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.219   0.669   1.580  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.409   0.207   2.856  1.00  0.00           O  
HETATM   22  C19 UNL     1       0.987   1.515   1.395  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.303   0.803   1.611  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.452   1.728   1.388  1.00  0.00           C  
HETATM   25  O4  UNL     1       3.756   2.488   2.276  1.00  0.00           O  
HETATM   26  C22 UNL     1       4.158   1.654   0.064  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.236   2.677  -0.084  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.886   2.537  -1.413  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.499   1.269  -1.764  1.00  0.00           C  
HETATM   30  O5  UNL     1       6.999   1.461  -3.121  1.00  0.00           O  
HETATM   31  C26 UNL     1       7.591   0.678  -0.971  1.00  0.00           C  
HETATM   32  C27 UNL     1       7.372   0.286   0.430  1.00  0.00           C  
HETATM   33  C28 UNL     1       8.650  -0.288   1.100  1.00  0.00           C  
HETATM   34  C29 UNL     1       9.071  -1.482   0.353  1.00  0.00           C  
HETATM   35  C30 UNL     1      10.229  -2.274   0.855  1.00  0.00           C  
HETATM   36  C31 UNL     1      11.512  -1.584   0.999  1.00  0.00           C  
HETATM   37  C32 UNL     1      12.619  -1.858   0.307  1.00  0.00           C  
HETATM   38  C33 UNL     1      13.729  -0.967   0.708  1.00  0.00           C  
HETATM   39  C34 UNL     1      13.984  -0.019  -0.444  1.00  0.00           C  
HETATM   40  O6  UNL     1      13.219  -0.223   1.778  1.00  0.00           O  
HETATM   41  C35 UNL     1      11.856  -0.550   1.946  1.00  0.00           C  
HETATM   42  O7  UNL     1      11.165   0.037   2.821  1.00  0.00           O  
HETATM   43  O8  UNL     1      -1.421  -1.179   0.625  1.00  0.00           O  
HETATM   44  H1  UNL     1     -14.762   0.708  -0.525  1.00  0.00           H  
HETATM   45  H2  UNL     1     -14.788   0.675   1.299  1.00  0.00           H  
HETATM   46  H3  UNL     1     -16.063  -0.185   0.331  1.00  0.00           H  
HETATM   47  H4  UNL     1     -14.062  -1.604   1.362  1.00  0.00           H  
HETATM   48  H5  UNL     1     -14.666  -1.867  -0.300  1.00  0.00           H  
HETATM   49  H6  UNL     1     -12.178  -1.774  -0.308  1.00  0.00           H  
HETATM   50  H7  UNL     1     -12.984  -0.497  -1.305  1.00  0.00           H  
HETATM   51  H8  UNL     1     -12.576   1.151   0.519  1.00  0.00           H  
HETATM   52  H9  UNL     1     -11.819  -0.125   1.510  1.00  0.00           H  
HETATM   53  H10 UNL     1     -10.981   0.688  -1.301  1.00  0.00           H  
HETATM   54  H11 UNL     1     -10.171  -0.594  -0.296  1.00  0.00           H  
HETATM   55  H12 UNL     1      -9.601   1.093   1.419  1.00  0.00           H  
HETATM   56  H13 UNL     1     -10.325   2.390   0.458  1.00  0.00           H  
HETATM   57  H14 UNL     1      -8.676   1.885  -1.409  1.00  0.00           H  
HETATM   58  H15 UNL     1      -7.909   2.367   0.112  1.00  0.00           H  
HETATM   59  H16 UNL     1      -8.262  -0.451  -0.979  1.00  0.00           H  
HETATM   60  H17 UNL     1      -7.462  -0.037   0.616  1.00  0.00           H  
HETATM   61  H18 UNL     1      -5.890   1.471  -0.641  1.00  0.00           H  
HETATM   62  H19 UNL     1      -6.689   1.048  -2.161  1.00  0.00           H  
HETATM   63  H20 UNL     1      -6.064  -1.309  -1.834  1.00  0.00           H  
HETATM   64  H21 UNL     1      -4.662  -0.247  -1.996  1.00  0.00           H  
HETATM   65  H22 UNL     1      -5.890  -1.325   0.606  1.00  0.00           H  
HETATM   66  H23 UNL     1      -4.335  -0.252   1.725  1.00  0.00           H  
HETATM   67  H24 UNL     1      -3.900  -2.681   0.829  1.00  0.00           H  
HETATM   68  H25 UNL     1      -4.804  -3.001  -0.670  1.00  0.00           H  
HETATM   69  H26 UNL     1      -3.286  -1.815  -2.086  1.00  0.00           H  
HETATM   70  H27 UNL     1      -2.376  -3.727  -0.258  1.00  0.00           H  
HETATM   71  H28 UNL     1      -2.457   0.061  -0.618  1.00  0.00           H  
HETATM   72  H29 UNL     1      -1.182  -0.439  -2.539  1.00  0.00           H  
HETATM   73  H30 UNL     1      -0.403  -1.902  -1.730  1.00  0.00           H  
HETATM   74  H31 UNL     1       1.124  -0.160  -1.112  1.00  0.00           H  
HETATM   75  H32 UNL     1      -0.245   1.043  -0.840  1.00  0.00           H  
HETATM   76  H33 UNL     1       0.587  -1.225   0.885  1.00  0.00           H  
HETATM   77  H34 UNL     1      -1.103   1.290   1.299  1.00  0.00           H  
HETATM   78  H35 UNL     1      -0.241  -0.761   2.966  1.00  0.00           H  
HETATM   79  H36 UNL     1       0.951   2.319   2.191  1.00  0.00           H  
HETATM   80  H37 UNL     1       0.950   2.064   0.443  1.00  0.00           H  
HETATM   81  H38 UNL     1       2.389   0.430   2.636  1.00  0.00           H  
HETATM   82  H39 UNL     1       2.366  -0.060   0.923  1.00  0.00           H  
HETATM   83  H40 UNL     1       3.355   1.852  -0.690  1.00  0.00           H  
HETATM   84  H41 UNL     1       4.585   0.646  -0.047  1.00  0.00           H  
HETATM   85  H42 UNL     1       4.663   3.691  -0.072  1.00  0.00           H  
HETATM   86  H43 UNL     1       5.922   2.808   0.735  1.00  0.00           H  
HETATM   87  H44 UNL     1       6.670   3.350  -1.569  1.00  0.00           H  
HETATM   88  H45 UNL     1       5.066   2.744  -2.188  1.00  0.00           H  
HETATM   89  H46 UNL     1       5.751   0.441  -1.944  1.00  0.00           H  
HETATM   90  H47 UNL     1       7.375   2.363  -3.123  1.00  0.00           H  
HETATM   91  H48 UNL     1       7.920  -0.252  -1.575  1.00  0.00           H  
HETATM   92  H49 UNL     1       8.517   1.357  -0.972  1.00  0.00           H  
HETATM   93  H50 UNL     1       6.890   0.970   1.103  1.00  0.00           H  
HETATM   94  H51 UNL     1       6.704  -0.645   0.401  1.00  0.00           H  
HETATM   95  H52 UNL     1       9.427   0.514   1.012  1.00  0.00           H  
HETATM   96  H53 UNL     1       8.404  -0.475   2.139  1.00  0.00           H  
HETATM   97  H54 UNL     1       8.199  -2.145   0.088  1.00  0.00           H  
HETATM   98  H55 UNL     1       9.406  -1.117  -0.684  1.00  0.00           H  
HETATM   99  H56 UNL     1      10.374  -3.140   0.136  1.00  0.00           H  
HETATM  100  H57 UNL     1       9.987  -2.810   1.819  1.00  0.00           H  
HETATM  101  H58 UNL     1      12.690  -2.626  -0.444  1.00  0.00           H  
HETATM  102  H59 UNL     1      14.631  -1.562   0.966  1.00  0.00           H  
HETATM  103  H60 UNL     1      14.953  -0.251  -0.938  1.00  0.00           H  
HETATM  104  H61 UNL     1      14.005   1.032  -0.148  1.00  0.00           H  
HETATM  105  H62 UNL     1      13.223  -0.113  -1.250  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   67   68
CONECT   14   15   16   69
CONECT   15   70
CONECT   16   17   43   71
CONECT   17   18   72   73
CONECT   18   19   74   75
CONECT   19   20   43   76
CONECT   20   21   22   77
CONECT   21   78
CONECT   22   23   79   80
CONECT   23   24   81   82
CONECT   24   25   25   26
CONECT   26   27   83   84
CONECT   27   28   85   86
CONECT   28   29   87   88
CONECT   29   30   31   89
CONECT   30   90
CONECT   31   32   91   92
CONECT   32   33   93   94
CONECT   33   34   95   96
CONECT   34   35   97   98
CONECT   35   36   99  100
CONECT   36   37   37   41
CONECT   37   38  101
CONECT   38   39   40  102
CONECT   39  103  104  105
CONECT   40   41
CONECT   41   42   42
END

HMDB0033603
     RDKit          3D
Annoglaxin
105106  0  0  0  0  0  0  0  0999 V2000
  -14.9988    0.1075    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1530   -1.1393    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8023   -0.8717   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0300    0.2012    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7058    0.3664   -0.2690 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

3-{13-[5-(1,3-dihydroxytridecyl)oxolan-2-yl]-6,13-dihydroxy-10-oxotridecyl}-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-{13-[5-(1,3-dihydroxytridecyl)oxolan-2-yl]-6,13-dihydroxy-10-oxotridecyl}-5-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC(O)CC(O)C1CCC(O1)C(O)CCC(=O)CCCC(O)CCCCCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-12-17-30(38)25-32(40)34-23-22-33(43-34)31(39)21-20-29(37)19-14-18-28(36)16-13-10-11-15-27-24-26(2)42-35(27)41/h24,26,28,30-34,36,38-40H,3-23,25H2,1-2H3

InChI Key

MLGJWMBFVBVZQY-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
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Dialkyl ether
Organooxygen compound
Alcohol
Hydrocarbon derivative
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

Cytoplasm (HMDB: HMDB0033603)
Cell membrane (HMDB: HMDB0033603)

Biofluid or Excreta

Urine (HMDB: HMDB0033603)

Cellular substructure

Extracellular (HMDB: HMDB0033603)
Membrane (HMDB: HMDB0033603)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033603)

Source

Endogenous

Endogenous (HMDB: HMDB0033603)

Plant

Plant (HMDB: HMDB0033603)

Animal

Animal (HMDB: HMDB0033603)

Exogenous

Food

Food (HMDB: HMDB0033603)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033603)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033603)

Cellular process

Cell signaling (HMDB: HMDB0033603)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033603)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033603)

Nutrient

Nutrient (HMDB: HMDB0033603)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033603)

Emulsifier (HMDB: HMDB0033603)

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	0.0026 g/L	ALOGPS
logP	5.31	ALOGPS
logP	6.45	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.81	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	169.94 m³·mol⁻¹	ChemAxon
Polarizability	74.44 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]+	248.879	31661259
DarkChem	[M-H]-	247.363	31661259
DeepCCS	[M+H]+	252.457	30932474
DeepCCS	[M-H]-	250.062	30932474
DeepCCS	[M-2H]-	282.944	30932474
DeepCCS	[M+Na]+	258.376	30932474
AllCCS	[M+H]+	267.3	32859911
AllCCS	[M+H-H2O]+	266.1	32859911
AllCCS	[M+NH4]+	268.3	32859911
AllCCS	[M+Na]+	268.6	32859911
AllCCS	[M-H]-	241.6	32859911
AllCCS	[M+Na-2H]-	246.5	32859911
AllCCS	[M+HCOO]-	251.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Annoglaxin	CCCCCCCCCCC(O)CC(O)C1CCC(O1)C(O)CCC(=O)CCCC(O)CCCCCC1=CC(C)OC1=O	4658.5	Standard polar	33892256
Annoglaxin	CCCCCCCCCCC(O)CC(O)C1CCC(O1)C(O)CCC(=O)CCCC(O)CCCCCC1=CC(C)OC1=O	4129.0	Standard non polar	33892256
Annoglaxin	CCCCCCCCCCC(O)CC(O)C1CCC(O1)C(O)CCC(=O)CCCC(O)CCCCCC1=CC(C)OC1=O	4683.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Annoglaxin,1TMS,isomer #1	CCCCCCCCCCC(CC(O)C1CCC(C(O)CCC(=O)CCCC(O)CCCCCC2=CC(C)OC2=O)O1)O[Si](C)(C)C	4779.3	Semi standard non polar	33892256
Annoglaxin,1TMS,isomer #2	CCCCCCCCCCC(O)CC(O[Si](C)(C)C)C1CCC(C(O)CCC(=O)CCCC(O)CCCCCC2=CC(C)OC2=O)O1	4755.8	Semi standard non polar	33892256
Annoglaxin,1TMS,isomer #3	CCCCCCCCCCC(O)CC(O)C1CCC(C(CCC(=O)CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4765.5	Semi standard non polar	33892256
Annoglaxin,1TMS,isomer #4	CCCCCCCCCCC(O)CC(O)C1CCC(C(O)CCC(=O)CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4792.1	Semi standard non polar	33892256
Annoglaxin,1TMS,isomer #5	CCCCCCCCCCC(O)CC(O)C1CCC(C(O)CCC(=CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4844.4	Semi standard non polar	33892256
Annoglaxin,1TMS,isomer #6	CCCCCCCCCCC(O)CC(O)C1CCC(C(O)CC=C(CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4857.7	Semi standard non polar	33892256
Annoglaxin,2TMS,isomer #1	CCCCCCCCCCC(CC(O[Si](C)(C)C)C1CCC(C(O)CCC(=O)CCCC(O)CCCCCC2=CC(C)OC2=O)O1)O[Si](C)(C)C	4718.6	Semi standard non polar	33892256
Annoglaxin,2TMS,isomer #10	CCCCCCCCCCC(O)CC(O)C1CCC(C(CCC(=O)CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4720.7	Semi standard non polar	33892256
Annoglaxin,2TMS,isomer #11	CCCCCCCCCCC(O)CC(O)C1CCC(C(CCC(=CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4783.9	Semi standard non polar	33892256
Annoglaxin,2TMS,isomer #12	CCCCCCCCCCC(O)CC(O)C1CCC(C(CC=C(CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4792.8	Semi standard non polar	33892256
Annoglaxin,2TMS,isomer #13	CCCCCCCCCCC(O)CC(O)C1CCC(C(O)CCC(=CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4805.0	Semi standard non polar	33892256
Annoglaxin,2TMS,isomer #14	CCCCCCCCCCC(O)CC(O)C1CCC(C(O)CC=C(CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4812.9	Semi standard non polar	33892256
Annoglaxin,2TMS,isomer #2	CCCCCCCCCCC(CC(O)C1CCC(C(CCC(=O)CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4711.8	Semi standard non polar	33892256
Annoglaxin,2TMS,isomer #3	CCCCCCCCCCC(CC(O)C1CCC(C(O)CCC(=O)CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4728.5	Semi standard non polar	33892256
Annoglaxin,2TMS,isomer #4	CCCCCCCCCCC(CC(O)C1CCC(C(O)CCC(=CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4785.4	Semi standard non polar	33892256
Annoglaxin,2TMS,isomer #5	CCCCCCCCCCC(CC(O)C1CCC(C(O)CC=C(CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4806.3	Semi standard non polar	33892256
Annoglaxin,2TMS,isomer #6	CCCCCCCCCCC(O)CC(O[Si](C)(C)C)C1CCC(C(CCC(=O)CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4718.5	Semi standard non polar	33892256
Annoglaxin,2TMS,isomer #7	CCCCCCCCCCC(O)CC(O[Si](C)(C)C)C1CCC(C(O)CCC(=O)CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4707.5	Semi standard non polar	33892256
Annoglaxin,2TMS,isomer #8	CCCCCCCCCCC(O)CC(O[Si](C)(C)C)C1CCC(C(O)CCC(=CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4764.8	Semi standard non polar	33892256
Annoglaxin,2TMS,isomer #9	CCCCCCCCCCC(O)CC(O[Si](C)(C)C)C1CCC(C(O)CC=C(CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4791.0	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #1	CCCCCCCCCCC(CC(O[Si](C)(C)C)C1CCC(C(CCC(=O)CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4666.6	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #10	CCCCCCCCCCC(O)CC(O[Si](C)(C)C)C1CCC(C(CCC(=O)CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4654.8	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #11	CCCCCCCCCCC(O)CC(O[Si](C)(C)C)C1CCC(C(CCC(=CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4721.0	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #12	CCCCCCCCCCC(O)CC(O[Si](C)(C)C)C1CCC(C(CC=C(CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4732.4	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #13	CCCCCCCCCCC(O)CC(O[Si](C)(C)C)C1CCC(C(O)CCC(=CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4719.1	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #14	CCCCCCCCCCC(O)CC(O[Si](C)(C)C)C1CCC(C(O)CC=C(CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4728.6	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #15	CCCCCCCCCCC(O)CC(O)C1CCC(C(CCC(=CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4739.3	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #16	CCCCCCCCCCC(O)CC(O)C1CCC(C(CC=C(CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4739.5	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #2	CCCCCCCCCCC(CC(O[Si](C)(C)C)C1CCC(C(O)CCC(=O)CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4660.8	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #3	CCCCCCCCCCC(CC(O[Si](C)(C)C)C1CCC(C(O)CCC(=CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4718.9	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #4	CCCCCCCCCCC(CC(O[Si](C)(C)C)C1CCC(C(O)CC=C(CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4743.3	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #5	CCCCCCCCCCC(CC(O)C1CCC(C(CCC(=O)CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4655.9	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #6	CCCCCCCCCCC(CC(O)C1CCC(C(CCC(=CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4720.2	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #7	CCCCCCCCCCC(CC(O)C1CCC(C(CC=C(CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4734.2	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #8	CCCCCCCCCCC(CC(O)C1CCC(C(O)CCC(=CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4728.0	Semi standard non polar	33892256
Annoglaxin,3TMS,isomer #9	CCCCCCCCCCC(CC(O)C1CCC(C(O)CC=C(CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4736.6	Semi standard non polar	33892256
Annoglaxin,4TMS,isomer #1	CCCCCCCCCCC(CC(O[Si](C)(C)C)C1CCC(C(CCC(=O)CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4585.7	Semi standard non polar	33892256
Annoglaxin,4TMS,isomer #2	CCCCCCCCCCC(CC(O[Si](C)(C)C)C1CCC(C(CCC(=CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4662.1	Semi standard non polar	33892256
Annoglaxin,4TMS,isomer #3	CCCCCCCCCCC(CC(O[Si](C)(C)C)C1CCC(C(CC=C(CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4674.6	Semi standard non polar	33892256
Annoglaxin,4TMS,isomer #4	CCCCCCCCCCC(CC(O[Si](C)(C)C)C1CCC(C(O)CCC(=CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4662.8	Semi standard non polar	33892256
Annoglaxin,4TMS,isomer #5	CCCCCCCCCCC(CC(O[Si](C)(C)C)C1CCC(C(O)CC=C(CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4669.6	Semi standard non polar	33892256
Annoglaxin,4TMS,isomer #6	CCCCCCCCCCC(CC(O)C1CCC(C(CCC(=CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4664.8	Semi standard non polar	33892256
Annoglaxin,4TMS,isomer #7	CCCCCCCCCCC(CC(O)C1CCC(C(CC=C(CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1)O[Si](C)(C)C	4675.0	Semi standard non polar	33892256
Annoglaxin,4TMS,isomer #8	CCCCCCCCCCC(O)CC(O[Si](C)(C)C)C1CCC(C(CCC(=CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4666.8	Semi standard non polar	33892256
Annoglaxin,4TMS,isomer #9	CCCCCCCCCCC(O)CC(O[Si](C)(C)C)C1CCC(C(CC=C(CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4671.0	Semi standard non polar	33892256
Annoglaxin,1TBDMS,isomer #1	CCCCCCCCCCC(CC(O)C1CCC(C(O)CCC(=O)CCCC(O)CCCCCC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C	4998.2	Semi standard non polar	33892256
Annoglaxin,1TBDMS,isomer #2	CCCCCCCCCCC(O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(=O)CCCC(O)CCCCCC2=CC(C)OC2=O)O1	4977.4	Semi standard non polar	33892256
Annoglaxin,1TBDMS,isomer #3	CCCCCCCCCCC(O)CC(O)C1CCC(C(CCC(=O)CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	4984.1	Semi standard non polar	33892256
Annoglaxin,1TBDMS,isomer #4	CCCCCCCCCCC(O)CC(O)C1CCC(C(O)CCC(=O)CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5017.9	Semi standard non polar	33892256
Annoglaxin,1TBDMS,isomer #5	CCCCCCCCCCC(O)CC(O)C1CCC(C(O)CCC(=CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5078.1	Semi standard non polar	33892256
Annoglaxin,1TBDMS,isomer #6	CCCCCCCCCCC(O)CC(O)C1CCC(C(O)CC=C(CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5082.7	Semi standard non polar	33892256
Annoglaxin,2TBDMS,isomer #1	CCCCCCCCCCC(CC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(=O)CCCC(O)CCCCCC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C	5166.1	Semi standard non polar	33892256
Annoglaxin,2TBDMS,isomer #10	CCCCCCCCCCC(O)CC(O)C1CCC(C(CCC(=O)CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5185.2	Semi standard non polar	33892256
Annoglaxin,2TBDMS,isomer #11	CCCCCCCCCCC(O)CC(O)C1CCC(C(CCC(=CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5235.5	Semi standard non polar	33892256
Annoglaxin,2TBDMS,isomer #12	CCCCCCCCCCC(O)CC(O)C1CCC(C(CC=C(CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5239.1	Semi standard non polar	33892256
Annoglaxin,2TBDMS,isomer #13	CCCCCCCCCCC(O)CC(O)C1CCC(C(O)CCC(=CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5258.0	Semi standard non polar	33892256
Annoglaxin,2TBDMS,isomer #14	CCCCCCCCCCC(O)CC(O)C1CCC(C(O)CC=C(CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5259.0	Semi standard non polar	33892256
Annoglaxin,2TBDMS,isomer #2	CCCCCCCCCCC(CC(O)C1CCC(C(CCC(=O)CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	5163.2	Semi standard non polar	33892256
Annoglaxin,2TBDMS,isomer #3	CCCCCCCCCCC(CC(O)C1CCC(C(O)CCC(=O)CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	5203.3	Semi standard non polar	33892256
Annoglaxin,2TBDMS,isomer #4	CCCCCCCCCCC(CC(O)C1CCC(C(O)CCC(=CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	5234.7	Semi standard non polar	33892256
Annoglaxin,2TBDMS,isomer #5	CCCCCCCCCCC(CC(O)C1CCC(C(O)CC=C(CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	5240.4	Semi standard non polar	33892256
Annoglaxin,2TBDMS,isomer #6	CCCCCCCCCCC(O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCC(=O)CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5164.3	Semi standard non polar	33892256
Annoglaxin,2TBDMS,isomer #7	CCCCCCCCCCC(O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(=O)CCCC(CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5174.7	Semi standard non polar	33892256
Annoglaxin,2TBDMS,isomer #8	CCCCCCCCCCC(O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(=CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5223.0	Semi standard non polar	33892256
Annoglaxin,2TBDMS,isomer #9	CCCCCCCCCCC(O)CC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CC=C(CCCC(O)CCCCCC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5232.0	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 - Annoglaxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-0569750000-7f66f30c7fe2da021d73	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (1 TMS) - 70eV, Positive	splash10-00kf-1049344000-b298c1d8edafec8ebef4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annoglaxin GC-MS (TMS_3_4) - 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 - Annoglaxin 10V, Positive-QTOF	splash10-002f-0100091000-1e67f837ae2d68d7019d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglaxin 20V, Positive-QTOF	splash10-016u-0941150000-a58a06accd51b6d7fde3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglaxin 40V, Positive-QTOF	splash10-004i-0865190000-93816412cc8db595452c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglaxin 10V, Negative-QTOF	splash10-0a4i-0300398000-946517893d578d3234b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglaxin 20V, Negative-QTOF	splash10-00ri-0912520000-44fdb466a1be7ec5e056	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglaxin 40V, Negative-QTOF	splash10-0019-1937010000-772f3b7cbb9a34908cb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglaxin 10V, Positive-QTOF	splash10-01r6-0011092000-a6c759a7e4a1bf9ee7cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglaxin 20V, Positive-QTOF	splash10-01ox-1000193000-cc93597617901eb41129	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglaxin 40V, Positive-QTOF	splash10-052b-9120000000-510991383fb4e309862a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglaxin 10V, Negative-QTOF	splash10-0a4i-0000119000-ce66599972fc28002e6c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglaxin 20V, Negative-QTOF	splash10-0a4i-5365369000-faa42a074847d785d3b9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annoglaxin 40V, Negative-QTOF	splash10-0693-5915340000-dc51d493b72064399362	2021-09-25	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

FDB011691

KNApSAcK ID

C00049609

Chemspider ID

35013637

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85098009

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 Annoglaxin (HMDB0033603)

MOL for HMDB0033603 (Annoglaxin)

3D MOL for HMDB0033603 (Annoglaxin)

3D SDF for HMDB0033603 (Annoglaxin)

3D-SDF for HMDB0033603 (Annoglaxin)

PDB for HMDB0033603 (Annoglaxin)

3D PDB for HMDB0033603 (Annoglaxin)

SMILES for HMDB0033603 (Annoglaxin)

INCHI for HMDB0033603 (Annoglaxin)

Structure for HMDB0033603 (Annoglaxin)

3D Structure for HMDB0033603 (Annoglaxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra