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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:02:26 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041362

Secondary Accession Numbers

HMDB41362

Metabolite Identification

Common Name

Annohexocin

Description

Annohexocin 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 Annohexocin.

Structure

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


  Mrv0541 05061312372D          

 44 45  0  0  0  0            999 V2000
   16.7857   -5.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4501   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6296   -5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2941   -4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4736   -4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1380   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3176   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9820   -2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1615   -2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8260   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055   -1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6699   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    1.3099    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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 44 33  1  0  0  0  0
 44 34  1  0  0  0  0
M  END

HMDB0041362
     RDKit          3D
Annohexocin
108109  0  0  0  0  0  0  0  0999 V2000
   13.1804    1.4901    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7850    1.8108    2.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0593    3.0979    2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5926    2.4878    2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    1.0402    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6603    0.4886    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.9841   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174    0.6579   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 40108  1  0
M  END


  Mrv0541 05061312372D          

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   12.9820   -2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1615   -2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8260   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055   -1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 14 13  1  0  0  0  0
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 18 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0041362

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-16-31(40)33-19-20-34(44-33)32(41)18-17-29(38)24-30(39)23-28(37)15-13-14-27(36)22-26-21-25(2)43-35(26)42/h21,25,27-34,36-41H,3-20,22-24H2,1-2H3

> <INCHI_KEY>
UAKTZILOYPPNCD-UHFFFAOYSA-N

> <FORMULA>
C35H64O9

> <MOLECULAR_WEIGHT>
628.8773

> <EXACT_MASS>
628.455033646

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
76.06661385498265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-{2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.787229572000001

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.254196545960138

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.788394866377583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720950421591767

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
172.595

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-{2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041362
     RDKit          3D
Annohexocin
108109  0  0  0  0  0  0  0  0999 V2000
   13.1804    1.4901    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7850    1.8108    2.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0593    3.0979    2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7814    3.2699    1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926    2.4878    2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    1.0402    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6603    0.4886    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2174    0.6579   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9740   -0.6381   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9016    1.7543    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9192    1.7296    2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2723    3.7580   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1037    5.6846   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1284    3.3342   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7062    4.2866   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3072    5.0669   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 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
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 18 44  1  0
 44 15  1  0
 42 37  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  0
 19 78  1  0
 20 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 33 99  1  0
 34100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 38104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 40108  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      31.333 -10.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.548   1.318   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.707  -9.584   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.175  -9.423   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.549  -8.016   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.017  -7.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.391  -6.448   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.860  -6.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.233  -4.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.701  -4.719   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.075  -3.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.544  -3.151   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.755   1.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.421   2.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.917  -1.744   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.091   2.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.425   1.675   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.529   1.157   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.499   2.302   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.986   2.302   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.756   2.445   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.423   2.445   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.017   1.157   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.580   1.675   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.088   1.675   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.422   1.675   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.757   1.675   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.090   1.675   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.386  -1.583   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.758   2.445   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.759  -0.177   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.092   1.675   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.740   0.144   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.088   0.135   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.422   0.135   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.757   0.135   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.090   0.135   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      17.480  -2.829   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.758   3.985   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.596  -0.887   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.247  -0.177   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      16.253   0.144   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   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   16                                                       
CONECT   13   14   15                                                       
CONECT   14   13   27                                                       
CONECT   15   13   28                                                       
CONECT   16   12   31                                                       
CONECT   17   18   29                                                       
CONECT   18   17   32                                                       
CONECT   19   20   33                                                       
CONECT   20   19   34                                                       
CONECT   21   25   26                                                       
CONECT   22   26   27                                                       
CONECT   23   28   30                                                       
CONECT   24   29   30                                                       
CONECT   25    2   21   43                                                  
CONECT   26   21   22   35                                                  
CONECT   27   14   22   36                                                  
CONECT   28   15   23   37                                                  
CONECT   29   17   24   38                                                  
CONECT   30   23   24   39                                                  
CONECT   31   16   33   40                                                  
CONECT   32   18   34   41                                                  
CONECT   33   19   31   44                                                  
CONECT   34   20   32   44                                                  
CONECT   35   26   42   43                                                  
CONECT   36   27                                                            
CONECT   37   28                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   31                                                            
CONECT   41   32                                                            
CONECT   42   35                                                            
CONECT   43   25   35                                                       
CONECT   44   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0041362
HETATM    1  C1  UNL     1      13.180   1.490   0.873  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.785   1.811   2.306  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.059   3.098   2.424  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.781   3.270   1.715  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.593   2.488   2.030  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.490   1.040   1.858  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.660   0.489   0.477  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.650   0.984  -0.527  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.217   0.658  -0.145  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.353   1.199  -1.252  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.890   0.982  -1.060  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.527  -0.479  -0.936  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.009  -0.655  -0.756  1.00  0.00           C  
HETATM   14  O1  UNL     1       2.409  -0.103  -1.903  1.00  0.00           O  
HETATM   15  C14 UNL     1       2.675  -2.123  -0.665  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.139  -2.822  -1.935  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.207  -4.012  -1.903  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.896  -3.346  -1.352  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.114  -2.876  -2.519  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.422  -3.958  -3.260  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.883  -1.841  -2.336  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.048  -2.004  -1.481  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.040  -2.142  -0.037  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.342  -3.205   0.525  1.00  0.00           O  
HETATM   25  C22 UNL     1      -3.445  -2.283   0.569  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.301  -1.131   0.294  1.00  0.00           C  
HETATM   27  O4  UNL     1      -4.599  -0.853  -1.021  1.00  0.00           O  
HETATM   28  C24 UNL     1      -5.617  -1.101   1.065  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.492  -2.275   0.805  1.00  0.00           C  
HETATM   30  O5  UNL     1      -5.922  -3.486   1.164  1.00  0.00           O  
HETATM   31  C26 UNL     1      -7.815  -2.161   1.501  1.00  0.00           C  
HETATM   32  C27 UNL     1      -8.577  -0.949   1.049  1.00  0.00           C  
HETATM   33  C28 UNL     1      -9.930  -0.844   1.729  1.00  0.00           C  
HETATM   34  C29 UNL     1     -10.598   0.383   1.201  1.00  0.00           C  
HETATM   35  O6  UNL     1     -10.763   0.289  -0.186  1.00  0.00           O  
HETATM   36  C30 UNL     1      -9.921   1.669   1.588  1.00  0.00           C  
HETATM   37  C31 UNL     1     -10.720   2.785   0.976  1.00  0.00           C  
HETATM   38  C32 UNL     1     -10.286   3.677   0.108  1.00  0.00           C  
HETATM   39  C33 UNL     1     -11.367   4.624  -0.275  1.00  0.00           C  
HETATM   40  C34 UNL     1     -11.651   4.334  -1.752  1.00  0.00           C  
HETATM   41  O7  UNL     1     -12.455   4.179   0.516  1.00  0.00           O  
HETATM   42  C35 UNL     1     -12.124   3.076   1.266  1.00  0.00           C  
HETATM   43  O8  UNL     1     -12.844   2.402   2.064  1.00  0.00           O  
HETATM   44  O9  UNL     1       1.330  -2.298  -0.604  1.00  0.00           O  
HETATM   45  H1  UNL     1      14.261   1.720   0.716  1.00  0.00           H  
HETATM   46  H2  UNL     1      12.949   0.432   0.687  1.00  0.00           H  
HETATM   47  H3  UNL     1      12.619   2.120   0.154  1.00  0.00           H  
HETATM   48  H4  UNL     1      12.259   0.940   2.716  1.00  0.00           H  
HETATM   49  H5  UNL     1      13.751   1.952   2.914  1.00  0.00           H  
HETATM   50  H6  UNL     1      12.792   3.906   2.103  1.00  0.00           H  
HETATM   51  H7  UNL     1      11.878   3.352   3.521  1.00  0.00           H  
HETATM   52  H8  UNL     1      11.028   3.257   0.601  1.00  0.00           H  
HETATM   53  H9  UNL     1      10.500   4.385   1.884  1.00  0.00           H  
HETATM   54  H10 UNL     1       9.391   2.672   3.157  1.00  0.00           H  
HETATM   55  H11 UNL     1       8.688   3.038   1.598  1.00  0.00           H  
HETATM   56  H12 UNL     1       8.441   0.758   2.245  1.00  0.00           H  
HETATM   57  H13 UNL     1      10.135   0.490   2.549  1.00  0.00           H  
HETATM   58  H14 UNL     1       9.541  -0.613   0.546  1.00  0.00           H  
HETATM   59  H15 UNL     1      10.641   0.683   0.068  1.00  0.00           H  
HETATM   60  H16 UNL     1       8.852   0.427  -1.470  1.00  0.00           H  
HETATM   61  H17 UNL     1       8.756   2.059  -0.770  1.00  0.00           H  
HETATM   62  H18 UNL     1       7.050  -0.439  -0.109  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.992   1.068   0.839  1.00  0.00           H  
HETATM   64  H20 UNL     1       6.703   0.762  -2.206  1.00  0.00           H  
HETATM   65  H21 UNL     1       6.514   2.304  -1.359  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.380   1.371  -1.965  1.00  0.00           H  
HETATM   67  H23 UNL     1       4.510   1.570  -0.200  1.00  0.00           H  
HETATM   68  H24 UNL     1       4.993  -0.843  -0.001  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.805  -1.068  -1.807  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.637  -0.080   0.104  1.00  0.00           H  
HETATM   71  H27 UNL     1       1.729   0.578  -1.673  1.00  0.00           H  
HETATM   72  H28 UNL     1       3.223  -2.545   0.212  1.00  0.00           H  
HETATM   73  H29 UNL     1       4.170  -3.167  -1.887  1.00  0.00           H  
HETATM   74  H30 UNL     1       2.939  -2.192  -2.823  1.00  0.00           H  
HETATM   75  H31 UNL     1       2.526  -4.721  -1.121  1.00  0.00           H  
HETATM   76  H32 UNL     1       2.037  -4.421  -2.891  1.00  0.00           H  
HETATM   77  H33 UNL     1       0.394  -4.159  -0.808  1.00  0.00           H  
HETATM   78  H34 UNL     1       0.947  -2.451  -3.244  1.00  0.00           H  
HETATM   79  H35 UNL     1      -1.211  -3.683  -3.791  1.00  0.00           H  
HETATM   80  H36 UNL     1      -1.224  -1.437  -3.387  1.00  0.00           H  
HETATM   81  H37 UNL     1      -0.369  -0.842  -1.989  1.00  0.00           H  
HETATM   82  H38 UNL     1      -2.799  -2.750  -1.929  1.00  0.00           H  
HETATM   83  H39 UNL     1      -2.650  -1.013  -1.681  1.00  0.00           H  
HETATM   84  H40 UNL     1      -1.566  -1.218   0.418  1.00  0.00           H  
HETATM   85  H41 UNL     1      -1.307  -3.142   1.501  1.00  0.00           H  
HETATM   86  H42 UNL     1      -3.304  -2.405   1.686  1.00  0.00           H  
HETATM   87  H43 UNL     1      -3.873  -3.265   0.251  1.00  0.00           H  
HETATM   88  H44 UNL     1      -3.750  -0.205   0.704  1.00  0.00           H  
HETATM   89  H45 UNL     1      -5.064   0.036  -1.028  1.00  0.00           H  
HETATM   90  H46 UNL     1      -6.117  -0.156   0.774  1.00  0.00           H  
HETATM   91  H47 UNL     1      -5.449  -1.030   2.161  1.00  0.00           H  
HETATM   92  H48 UNL     1      -6.730  -2.379  -0.295  1.00  0.00           H  
HETATM   93  H49 UNL     1      -6.151  -4.222   0.538  1.00  0.00           H  
HETATM   94  H50 UNL     1      -8.454  -3.054   1.272  1.00  0.00           H  
HETATM   95  H51 UNL     1      -7.737  -2.118   2.607  1.00  0.00           H  
HETATM   96  H52 UNL     1      -8.731  -1.007  -0.028  1.00  0.00           H  
HETATM   97  H53 UNL     1      -8.009  -0.052   1.390  1.00  0.00           H  
HETATM   98  H54 UNL     1     -10.567  -1.724   1.437  1.00  0.00           H  
HETATM   99  H55 UNL     1      -9.820  -0.844   2.820  1.00  0.00           H  
HETATM  100  H56 UNL     1     -11.639   0.413   1.618  1.00  0.00           H  
HETATM  101  H57 UNL     1     -10.974  -0.638  -0.452  1.00  0.00           H  
HETATM  102  H58 UNL     1      -8.902   1.754   1.192  1.00  0.00           H  
HETATM  103  H59 UNL     1      -9.919   1.730   2.692  1.00  0.00           H  
HETATM  104  H60 UNL     1      -9.272   3.758  -0.309  1.00  0.00           H  
HETATM  105  H61 UNL     1     -11.104   5.685  -0.111  1.00  0.00           H  
HETATM  106  H62 UNL     1     -12.128   3.334  -1.834  1.00  0.00           H  
HETATM  107  H63 UNL     1     -10.706   4.287  -2.333  1.00  0.00           H  
HETATM  108  H64 UNL     1     -12.307   5.067  -2.220  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   15   70
CONECT   14   71
CONECT   15   16   44   72
CONECT   16   17   73   74
CONECT   17   18   75   76
CONECT   18   19   44   77
CONECT   19   20   21   78
CONECT   20   79
CONECT   21   22   80   81
CONECT   22   23   82   83
CONECT   23   24   25   84
CONECT   24   85
CONECT   25   26   86   87
CONECT   26   27   28   88
CONECT   27   89
CONECT   28   29   90   91
CONECT   29   30   31   92
CONECT   30   93
CONECT   31   32   94   95
CONECT   32   33   96   97
CONECT   33   34   98   99
CONECT   34   35   36  100
CONECT   35  101
CONECT   36   37  102  103
CONECT   37   38   38   42
CONECT   38   39  104
CONECT   39   40   41  105
CONECT   40  106  107  108
CONECT   41   42
CONECT   42   43   43
END

HMDB0041362
     RDKit          3D
Annohexocin
108109  0  0  0  0  0  0  0  0999 V2000
   13.1804    1.4901    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7850    1.8108    2.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0593    3.0979    2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7814    3.2699    1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926    2.4878    2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    1.0402    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6603    0.4886    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.9841   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174    0.6579   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    1.1987   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    0.9821   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -0.4787   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -0.6553   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -0.1032   -1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -2.1229   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -2.8218   -1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -4.0121   -1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -3.3455   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -2.8757   -2.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -3.9580   -3.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -1.8409   -2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -2.0038   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -2.1425   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -3.2055    0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -2.2825    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012   -1.1312    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988   -0.8526   -1.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165   -1.1011    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4917   -2.2754    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9222   -3.4865    1.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147   -2.1615    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5770   -0.9492    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9304   -0.8439    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5983    0.3827    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7628    0.2894   -0.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9207    1.6686    1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7198    2.7845    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2861    3.6770    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3675    4.6243   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6509    4.3344   -1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4546    4.1790    0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1242    3.0756    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8436    2.4015    2.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -2.2980   -0.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2607    1.7199    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    0.4323    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6190    2.1198    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2589    0.9401    2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7513    1.9516    2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7924    3.9058    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    3.3518    3.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    3.2570    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    4.3852    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    2.6715    3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6884    3.0384    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4413    0.7579    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1353    0.4897    2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412   -0.6125    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6410    0.6826    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8521    0.4268   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560    2.0591   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504   -0.4385   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922    1.0679    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7027    0.7622   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    2.3037   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804    1.3705   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    1.5696   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   -0.8428   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -1.0683   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -0.0796    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    0.5781   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -2.5454    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705   -3.1672   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -2.1918   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -4.7205   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -4.4213   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -4.1592   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -2.4510   -3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -3.6835   -3.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -1.4367   -3.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -0.8418   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -2.7497   -1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -1.0131   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -1.2184    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -3.1421    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -2.4047    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726   -3.2651    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502   -0.2051    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    0.0364   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1165   -0.1562    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -1.0304    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7301   -2.3790   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515   -4.2221    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4537   -3.0536    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7368   -2.1178    2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7309   -1.0071   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093   -0.0524    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5674   -1.7240    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8202   -0.8438    2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6390    0.4134    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9740   -0.6381   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9016    1.7543    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9192    1.7296    2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2723    3.7580   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1037    5.6846   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1284    3.3342   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7062    4.2866   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3072    5.0669   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 19 20  1  0
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 22 23  1  0
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 23 25  1  0
 25 26  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
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 18 44  1  0
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  1 45  1  0
  1 46  1  0
  1 47  1  0
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  3 50  1  0
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 34100  1  0
 35101  1  0
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 40106  1  0
 40107  1  0
 40108  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₆₄O₉

Average Molecular Weight

628.8773

Monoisotopic Molecular Weight

628.455033646

IUPAC Name

5-methyl-3-{2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one

Traditional Name

5-methyl-3-{2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5H-furan-2-one

CAS Registry Number

167696-97-1

SMILES

CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-16-31(40)33-19-20-34(44-33)32(41)18-17-29(38)24-30(39)23-28(37)15-13-14-27(36)22-26-21-25(2)43-35(26)42/h21,25,27-34,36-41H,3-20,22-24H2,1-2H3

InChI Key

UAKTZILOYPPNCD-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

Cytoplasm (HMDB: HMDB0041362)
Cell membrane (HMDB: HMDB0041362)

Biofluid or Excreta

Urine (HMDB: HMDB0041362)

Cellular substructure

Extracellular (HMDB: HMDB0041362)
Membrane (HMDB: HMDB0041362)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041362)

Source

Endogenous

Endogenous (HMDB: HMDB0041362)

Plant

Plant (HMDB: HMDB0041362)

Animal

Animal (HMDB: HMDB0041362)

Exogenous

Food

Food (HMDB: HMDB0041362)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041362)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041362)

Cellular process

Cell signaling (HMDB: HMDB0041362)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041362)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041362)

Nutrient

Nutrient (HMDB: HMDB0041362)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041362)

Emulsifier (HMDB: HMDB0041362)

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	0.02 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	0.0088 g/L	ALOGPS
logP	4.05	ALOGPS
logP	4.79	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	172.6 m³·mol⁻¹	ChemAxon
Polarizability	76.07 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]+	252.098	31661259
DarkChem	[M-H]-	248.254	31661259
DeepCCS	[M+H]+	258.759	30932474
DeepCCS	[M-H]-	256.363	30932474
DeepCCS	[M-2H]-	289.247	30932474
DeepCCS	[M+Na]+	264.671	30932474
AllCCS	[M+H]+	272.3	32859911
AllCCS	[M+H-H2O]+	271.3	32859911
AllCCS	[M+NH4]+	273.2	32859911
AllCCS	[M+Na]+	273.5	32859911
AllCCS	[M-H]-	243.2	32859911
AllCCS	[M+Na-2H]-	247.7	32859911
AllCCS	[M+HCOO]-	252.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Annohexocin	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O	4469.7	Standard polar	33892256
Annohexocin	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O	3077.8	Standard non polar	33892256
Annohexocin	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O	4860.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Annohexocin,1TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O1	5074.2	Semi standard non polar	33892256
Annohexocin,1TMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	5076.8	Semi standard non polar	33892256
Annohexocin,1TMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	5055.4	Semi standard non polar	33892256
Annohexocin,1TMS,isomer #4	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	5027.7	Semi standard non polar	33892256
Annohexocin,1TMS,isomer #5	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	5046.4	Semi standard non polar	33892256
Annohexocin,1TMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	5051.3	Semi standard non polar	33892256
Annohexocin,2TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	5054.8	Semi standard non polar	33892256
Annohexocin,2TMS,isomer #10	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4975.5	Semi standard non polar	33892256
Annohexocin,2TMS,isomer #11	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	5003.1	Semi standard non polar	33892256
Annohexocin,2TMS,isomer #12	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4993.5	Semi standard non polar	33892256
Annohexocin,2TMS,isomer #13	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4972.3	Semi standard non polar	33892256
Annohexocin,2TMS,isomer #14	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4974.3	Semi standard non polar	33892256
Annohexocin,2TMS,isomer #15	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4984.0	Semi standard non polar	33892256
Annohexocin,2TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	5014.5	Semi standard non polar	33892256
Annohexocin,2TMS,isomer #3	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4990.9	Semi standard non polar	33892256
Annohexocin,2TMS,isomer #4	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	5009.9	Semi standard non polar	33892256
Annohexocin,2TMS,isomer #5	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	5027.2	Semi standard non polar	33892256
Annohexocin,2TMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	5013.8	Semi standard non polar	33892256
Annohexocin,2TMS,isomer #7	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4996.6	Semi standard non polar	33892256
Annohexocin,2TMS,isomer #8	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	5015.3	Semi standard non polar	33892256
Annohexocin,2TMS,isomer #9	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	5028.0	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4952.5	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #10	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4922.3	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #11	CCCCCCCCCCCCC(O)C1CCC(C(CCC(CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4906.3	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #12	CCCCCCCCCCCCC(O)C1CCC(C(CCC(CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4934.4	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #13	CCCCCCCCCCCCC(O)C1CCC(C(CCC(CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4933.7	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #14	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4907.8	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #15	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4911.7	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #16	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4928.6	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #17	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4913.7	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #18	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4888.0	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #19	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4906.0	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4927.3	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #20	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O1	4876.7	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #3	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4956.1	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #4	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4982.6	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #5	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4901.8	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #6	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4930.9	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #7	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4931.8	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #8	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4898.8	Semi standard non polar	33892256
Annohexocin,3TMS,isomer #9	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4904.1	Semi standard non polar	33892256
Annohexocin,1TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O1	5278.5	Semi standard non polar	33892256
Annohexocin,1TBDMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5281.7	Semi standard non polar	33892256
Annohexocin,1TBDMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5261.9	Semi standard non polar	33892256
Annohexocin,1TBDMS,isomer #4	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5234.1	Semi standard non polar	33892256
Annohexocin,1TBDMS,isomer #5	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5255.1	Semi standard non polar	33892256
Annohexocin,1TBDMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5271.7	Semi standard non polar	33892256
Annohexocin,2TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5456.4	Semi standard non polar	33892256
Annohexocin,2TBDMS,isomer #10	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5396.5	Semi standard non polar	33892256
Annohexocin,2TBDMS,isomer #11	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5428.6	Semi standard non polar	33892256
Annohexocin,2TBDMS,isomer #12	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5427.5	Semi standard non polar	33892256
Annohexocin,2TBDMS,isomer #13	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5394.2	Semi standard non polar	33892256
Annohexocin,2TBDMS,isomer #14	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5409.0	Semi standard non polar	33892256
Annohexocin,2TBDMS,isomer #15	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5420.2	Semi standard non polar	33892256
Annohexocin,2TBDMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5425.4	Semi standard non polar	33892256
Annohexocin,2TBDMS,isomer #3	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5407.3	Semi standard non polar	33892256
Annohexocin,2TBDMS,isomer #4	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5422.5	Semi standard non polar	33892256
Annohexocin,2TBDMS,isomer #5	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5447.6	Semi standard non polar	33892256
Annohexocin,2TBDMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5425.9	Semi standard non polar	33892256
Annohexocin,2TBDMS,isomer #7	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5409.8	Semi standard non polar	33892256
Annohexocin,2TBDMS,isomer #8	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5425.4	Semi standard non polar	33892256
Annohexocin,2TBDMS,isomer #9	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5450.7	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 - Annohexocin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0400-0266916000-3bfd2b728ca1d8f9f425	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Annohexocin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	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 - Annohexocin 10V, Positive-QTOF	splash10-01ox-0000097000-d7ad4d87f5c61bc28a09	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annohexocin 20V, Positive-QTOF	splash10-03dl-1514291000-8c3daaa3262e9ea36beb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annohexocin 40V, Positive-QTOF	splash10-03xu-3734590000-dd336fcdf3c5f827b44b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annohexocin 10V, Negative-QTOF	splash10-056r-0111049000-d42a7cd7b64c0069a45f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annohexocin 20V, Negative-QTOF	splash10-052b-9254344000-f3b7245ac76e9c67afdd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annohexocin 40V, Negative-QTOF	splash10-052g-4393360000-cb40dc1e4201c855c0e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annohexocin 10V, Negative-QTOF	splash10-004i-0010109000-e07ab174a3b0e4bfa741	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annohexocin 20V, Negative-QTOF	splash10-06us-0396214000-134cbc0b3f35b21abacd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annohexocin 40V, Negative-QTOF	splash10-02t9-4945520000-a3fb1bf15df00e79bad5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annohexocin 10V, Positive-QTOF	splash10-01ox-1111497000-df5f20a113e47fd52970	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annohexocin 20V, Positive-QTOF	splash10-03dl-3214295000-84499e266cacdd6b8af2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Annohexocin 40V, Positive-QTOF	splash10-006x-9100000000-d942fff0da2db7a2d05a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021285

KNApSAcK ID

C00044078

Chemspider ID

8230306

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10054746

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891691

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 Annohexocin (HMDB0041362)

MOL for HMDB0041362 (Annohexocin)

3D MOL for HMDB0041362 (Annohexocin)

3D SDF for HMDB0041362 (Annohexocin)

3D-SDF for HMDB0041362 (Annohexocin)

PDB for HMDB0041362 (Annohexocin)

3D PDB for HMDB0041362 (Annohexocin)

SMILES for HMDB0041362 (Annohexocin)

INCHI for HMDB0041362 (Annohexocin)

Structure for HMDB0041362 (Annohexocin)

3D Structure for HMDB0041362 (Annohexocin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra