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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:31:53 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035521

Secondary Accession Numbers

HMDB35521

Metabolite Identification

Common Name

Asitrocinone

Description

Asitrocinone 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 Asitrocinone.

Structure

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


  Mrv0541 02241219322D          

 42 43  0  0  0  0            999 V2000
   -5.5171   -0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171   -1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488   -1.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3872    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0848    3.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    1.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4469   -3.2114    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
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 31 34  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END

HMDB0035521
     RDKit          3D
Asitrocinone
106107  0  0  0  0  0  0  0  0999 V2000
    8.0207    0.7337   -4.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 98  1  0
 33 99  1  0
 33100  1  0
 34101  1  0
 35102  1  0
 35103  1  0
 37104  1  0
 37105  1  0
 37106  1  0
M  END


  Mrv0541 02241219322D          

 42 43  0  0  0  0            999 V2000
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   -4.0173   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5890   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2701   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6998   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035521

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCC1CC(CC(C)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(37)18-15-12-11-13-16-19-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3

> <INCHI_KEY>
FUIXSBBJEDTCNV-UHFFFAOYSA-N

> <FORMULA>
C35H64O7

> <MOLECULAR_WEIGHT>
596.8785

> <EXACT_MASS>
596.465204402

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
74.90489525351748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
7.496113493666664

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.447953294014738

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.878135840702491

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6861967452645708

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
167.49030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035521
     RDKit          3D
Asitrocinone
106107  0  0  0  0  0  0  0  0999 V2000
    8.0207    0.7337   -4.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149   -0.3405   -3.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1970    0.1617   -3.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2141    1.3752   -2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848    1.2134   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2832    0.1405   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0512   -0.7461    2.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
 18 19  1  0
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 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
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 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  1  0
 36 38  2  0
 34 39  1  0
 39 40  2  0
 39 41  1  0
 18 42  1  0
 42 15  1  0
 41 32  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  0
 19 76  1  0
 20 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 33 99  1  0
 33100  1  0
 34101  1  0
 35102  1  0
 35103  1  0
 37104  1  0
 37105  1  0
 37106  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     -10.299  -1.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.299  -3.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.834  -3.684   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.931  -2.436   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.834  -1.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.834   0.349   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.834  -5.228   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.499  -5.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.166  -5.228   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.833  -5.995   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.497  -5.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.164  -5.995   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.829  -5.228   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.504  -5.995   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.837  -5.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.173  -5.995   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.506  -5.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.841  -5.995   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.175  -5.228   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.499   1.116   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.166   0.349   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.833   1.116   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.497   0.349   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.164   1.116   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.829   0.349   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.504   1.116   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.837   0.349   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.173   1.116   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.506   0.349   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.323   2.585   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.867   2.585   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.841   1.116   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.082   0.199   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.330   1.116   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.799   0.632   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.961   3.679   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.961   5.223   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.299   5.995   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.625   5.995   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.833   2.659   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -10.168   1.116   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.168  -5.995   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5   20   41                                                  
CONECT    7    3    8   42                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    6   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   32                                                       
CONECT   30   31   32                                                       
CONECT   31   30   34   36                                                  
CONECT   32   29   30   33                                                  
CONECT   33   32   34                                                       
CONECT   34   31   33   35                                                  
CONECT   35   34                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   22                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0035521
HETATM    1  C1  UNL     1       8.021   0.734  -4.344  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.815  -0.341  -3.612  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.197   0.162  -3.297  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.214   1.375  -2.432  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.585   1.213  -1.085  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.283   0.140  -0.284  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.681  -0.013   1.064  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.215  -0.401   1.072  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.954  -1.697   0.407  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.575  -2.201   0.364  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.504  -1.502  -0.337  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.116  -0.125   0.018  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.712   0.097   1.443  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.380   1.440   1.620  1.00  0.00           O  
HETATM   15  C14 UNL     1       3.514  -0.729   1.818  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.080  -0.412   3.231  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.631  -0.912   3.179  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.265  -0.617   1.745  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.420   0.629   1.618  1.00  0.00           C  
HETATM   20  O2  UNL     1       1.089   1.737   2.123  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.903   0.502   2.316  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.729  -0.640   1.760  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.051  -0.746   2.496  1.00  0.00           C  
HETATM   24  O3  UNL     1      -3.757  -1.805   1.949  1.00  0.00           O  
HETATM   25  C22 UNL     1      -3.817   0.535   2.519  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.199   1.085   1.190  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.089   0.193   0.364  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.384  -0.061   1.104  1.00  0.00           C  
HETATM   29  C26 UNL     1      -7.313  -0.946   0.303  1.00  0.00           C  
HETATM   30  C27 UNL     1      -8.571  -1.208   1.053  1.00  0.00           C  
HETATM   31  C28 UNL     1      -9.328   0.012   1.401  1.00  0.00           C  
HETATM   32  C29 UNL     1      -9.816   0.871   0.298  1.00  0.00           C  
HETATM   33  C30 UNL     1     -10.765   0.172  -0.656  1.00  0.00           C  
HETATM   34  C31 UNL     1     -10.857   1.205  -1.757  1.00  0.00           C  
HETATM   35  C32 UNL     1     -11.344   0.628  -3.041  1.00  0.00           C  
HETATM   36  C33 UNL     1     -10.530  -0.428  -3.631  1.00  0.00           C  
HETATM   37  C34 UNL     1     -11.021  -1.081  -4.894  1.00  0.00           C  
HETATM   38  O4  UNL     1      -9.487  -0.801  -3.155  1.00  0.00           O  
HETATM   39  C35 UNL     1      -9.426   1.652  -1.816  1.00  0.00           C  
HETATM   40  O5  UNL     1      -8.786   2.164  -2.763  1.00  0.00           O  
HETATM   41  O6  UNL     1      -8.845   1.400  -0.560  1.00  0.00           O  
HETATM   42  O7  UNL     1       2.438  -0.407   1.036  1.00  0.00           O  
HETATM   43  H1  UNL     1       7.207   1.133  -3.729  1.00  0.00           H  
HETATM   44  H2  UNL     1       8.696   1.574  -4.641  1.00  0.00           H  
HETATM   45  H3  UNL     1       7.598   0.275  -5.254  1.00  0.00           H  
HETATM   46  H4  UNL     1       8.935  -1.255  -4.255  1.00  0.00           H  
HETATM   47  H5  UNL     1       8.223  -0.623  -2.742  1.00  0.00           H  
HETATM   48  H6  UNL     1      10.664   0.452  -4.278  1.00  0.00           H  
HETATM   49  H7  UNL     1      10.785  -0.653  -2.850  1.00  0.00           H  
HETATM   50  H8  UNL     1       9.794   2.265  -2.943  1.00  0.00           H  
HETATM   51  H9  UNL     1      11.292   1.639  -2.245  1.00  0.00           H  
HETATM   52  H10 UNL     1       9.753   2.170  -0.530  1.00  0.00           H  
HETATM   53  H11 UNL     1       8.491   1.063  -1.117  1.00  0.00           H  
HETATM   54  H12 UNL     1      11.332   0.495  -0.137  1.00  0.00           H  
HETATM   55  H13 UNL     1      10.347  -0.791  -0.866  1.00  0.00           H  
HETATM   56  H14 UNL     1      10.217  -0.681   1.738  1.00  0.00           H  
HETATM   57  H15 UNL     1       9.712   1.002   1.558  1.00  0.00           H  
HETATM   58  H16 UNL     1       7.583   0.408   0.685  1.00  0.00           H  
HETATM   59  H17 UNL     1       7.967  -0.548   2.168  1.00  0.00           H  
HETATM   60  H18 UNL     1       8.393  -1.733  -0.632  1.00  0.00           H  
HETATM   61  H19 UNL     1       8.554  -2.486   0.979  1.00  0.00           H  
HETATM   62  H20 UNL     1       6.644  -3.240  -0.126  1.00  0.00           H  
HETATM   63  H21 UNL     1       6.306  -2.495   1.423  1.00  0.00           H  
HETATM   64  H22 UNL     1       5.793  -1.466  -1.441  1.00  0.00           H  
HETATM   65  H23 UNL     1       4.576  -2.140  -0.309  1.00  0.00           H  
HETATM   66  H24 UNL     1       5.703   0.686  -0.447  1.00  0.00           H  
HETATM   67  H25 UNL     1       4.099   0.022  -0.547  1.00  0.00           H  
HETATM   68  H26 UNL     1       5.526  -0.107   2.166  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.747   1.836   2.449  1.00  0.00           H  
HETATM   70  H28 UNL     1       3.776  -1.810   1.785  1.00  0.00           H  
HETATM   71  H29 UNL     1       3.661  -0.957   3.986  1.00  0.00           H  
HETATM   72  H30 UNL     1       3.105   0.673   3.456  1.00  0.00           H  
HETATM   73  H31 UNL     1       1.007  -0.408   3.919  1.00  0.00           H  
HETATM   74  H32 UNL     1       1.668  -2.009   3.321  1.00  0.00           H  
HETATM   75  H33 UNL     1       0.756  -1.482   1.276  1.00  0.00           H  
HETATM   76  H34 UNL     1       0.234   0.801   0.544  1.00  0.00           H  
HETATM   77  H35 UNL     1       1.675   2.079   1.397  1.00  0.00           H  
HETATM   78  H36 UNL     1      -0.810   0.435   3.414  1.00  0.00           H  
HETATM   79  H37 UNL     1      -1.470   1.436   2.117  1.00  0.00           H  
HETATM   80  H38 UNL     1      -1.181  -1.582   1.957  1.00  0.00           H  
HETATM   81  H39 UNL     1      -1.860  -0.561   0.666  1.00  0.00           H  
HETATM   82  H40 UNL     1      -2.808  -1.008   3.544  1.00  0.00           H  
HETATM   83  H41 UNL     1      -3.081  -2.524   1.745  1.00  0.00           H  
HETATM   84  H42 UNL     1      -3.256   1.309   3.091  1.00  0.00           H  
HETATM   85  H43 UNL     1      -4.749   0.347   3.105  1.00  0.00           H  
HETATM   86  H44 UNL     1      -3.329   1.458   0.611  1.00  0.00           H  
HETATM   87  H45 UNL     1      -4.812   2.010   1.393  1.00  0.00           H  
HETATM   88  H46 UNL     1      -5.335   0.765  -0.563  1.00  0.00           H  
HETATM   89  H47 UNL     1      -4.615  -0.742   0.053  1.00  0.00           H  
HETATM   90  H48 UNL     1      -6.190  -0.594   2.049  1.00  0.00           H  
HETATM   91  H49 UNL     1      -6.859   0.940   1.273  1.00  0.00           H  
HETATM   92  H50 UNL     1      -6.767  -1.913   0.123  1.00  0.00           H  
HETATM   93  H51 UNL     1      -7.554  -0.470  -0.665  1.00  0.00           H  
HETATM   94  H52 UNL     1      -8.298  -1.706   2.034  1.00  0.00           H  
HETATM   95  H53 UNL     1      -9.207  -1.995   0.556  1.00  0.00           H  
HETATM   96  H54 UNL     1      -8.675   0.639   2.069  1.00  0.00           H  
HETATM   97  H55 UNL     1     -10.220  -0.221   2.064  1.00  0.00           H  
HETATM   98  H56 UNL     1     -10.439   1.717   0.732  1.00  0.00           H  
HETATM   99  H57 UNL     1     -11.766   0.084  -0.171  1.00  0.00           H  
HETATM  100  H58 UNL     1     -10.400  -0.759  -1.068  1.00  0.00           H  
HETATM  101  H59 UNL     1     -11.474   2.071  -1.421  1.00  0.00           H  
HETATM  102  H60 UNL     1     -11.474   1.503  -3.746  1.00  0.00           H  
HETATM  103  H61 UNL     1     -12.393   0.239  -2.914  1.00  0.00           H  
HETATM  104  H62 UNL     1     -11.970  -1.604  -4.661  1.00  0.00           H  
HETATM  105  H63 UNL     1     -10.249  -1.739  -5.323  1.00  0.00           H  
HETATM  106  H64 UNL     1     -11.249  -0.283  -5.651  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   15   68
CONECT   14   69
CONECT   15   16   42   70
CONECT   16   17   71   72
CONECT   17   18   73   74
CONECT   18   19   42   75
CONECT   19   20   21   76
CONECT   20   77
CONECT   21   22   78   79
CONECT   22   23   80   81
CONECT   23   24   25   82
CONECT   24   83
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   41   98
CONECT   33   34   99  100
CONECT   34   35   39  101
CONECT   35   36  102  103
CONECT   36   37   38   38
CONECT   37  104  105  106
CONECT   39   40   40   41
END

HMDB0035521
     RDKit          3D
Asitrocinone
106107  0  0  0  0  0  0  0  0999 V2000
    8.0207    0.7337   -4.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149   -0.3405   -3.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1970    0.1617   -3.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2141    1.3752   -2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848    1.2134   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2832    0.1405   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6806   -0.0135    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2153   -0.4009    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0804   -0.4125    3.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -0.9116    3.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -0.6165    1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0887    1.7371    2.1228 O   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

C₃₅H₆₄O₇

Average Molecular Weight

596.8785

Monoisotopic Molecular Weight

596.465204402

IUPAC Name

5-{8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one

Traditional Name

5-{8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCC1CC(CC(C)=O)C(=O)O1

InChI Identifier

InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(37)18-15-12-11-13-16-19-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3

InChI Key

FUIXSBBJEDTCNV-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
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035521)
Cell membrane (HMDB: HMDB0035521)

Biofluid or Excreta

Urine (HMDB: HMDB0035521)

Cellular substructure

Extracellular (HMDB: HMDB0035521)
Membrane (HMDB: HMDB0035521)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035521)

Source

Endogenous

Endogenous (HMDB: HMDB0035521)

Plant

Plant (HMDB: HMDB0035521)

Animal

Animal (HMDB: HMDB0035521)

Exogenous

Food

Food (HMDB: HMDB0035521)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035521)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035521)

Cellular process

Cell signaling (HMDB: HMDB0035521)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035521)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035521)

Nutrient

Nutrient (HMDB: HMDB0035521)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035521)

Emulsifier (HMDB: HMDB0035521)

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	0.00074 g/L	ALOGPS
logP	6.62	ALOGPS
logP	7.5	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.88	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	167.49 m³·mol⁻¹	ChemAxon
Polarizability	74.9 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]+	248.388	31661259
DarkChem	[M-H]-	245.933	31661259
DeepCCS	[M+H]+	245.125	30932474
DeepCCS	[M-H]-	242.767	30932474
DeepCCS	[M-2H]-	275.969	30932474
DeepCCS	[M+Na]+	251.218	30932474
AllCCS	[M+H]+	268.6	32859911
AllCCS	[M+H-H2O]+	267.5	32859911
AllCCS	[M+NH4]+	269.7	32859911
AllCCS	[M+Na]+	269.9	32859911
AllCCS	[M-H]-	238.2	32859911
AllCCS	[M+Na-2H]-	242.7	32859911
AllCCS	[M+HCOO]-	247.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asitrocinone	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCC1CC(CC(C)=O)C(=O)O1	4161.8	Standard polar	33892256
Asitrocinone	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCC1CC(CC(C)=O)C(=O)O1	4205.6	Standard non polar	33892256
Asitrocinone	CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCC1CC(CC(C)=O)C(=O)O1	4476.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asitrocinone,1TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CCCCCCCC2CC(CC(C)=O)C(=O)O2)O1	4596.9	Semi standard non polar	33892256
Asitrocinone,1TMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CCCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4610.4	Semi standard non polar	33892256
Asitrocinone,1TMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CCCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4656.1	Semi standard non polar	33892256
Asitrocinone,1TMS,isomer #4	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CCCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O1	4710.0	Semi standard non polar	33892256
Asitrocinone,1TMS,isomer #5	C=C(CC1CC(CCCCCCCC(O)CCC(O)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C	4671.6	Semi standard non polar	33892256
Asitrocinone,2TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CCCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4536.7	Semi standard non polar	33892256
Asitrocinone,2TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CCCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O1	4546.2	Semi standard non polar	33892256
Asitrocinone,2TMS,isomer #3	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CCCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O1	4626.5	Semi standard non polar	33892256
Asitrocinone,2TMS,isomer #4	C=C(CC1CC(CCCCCCCC(O)CCC(O)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)OC1=O)O[Si](C)(C)C	4596.6	Semi standard non polar	33892256
Asitrocinone,2TMS,isomer #5	CCCCCCCCCCCCC(O)C1CCC(C(CCC(CCCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4552.7	Semi standard non polar	33892256
Asitrocinone,2TMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CCCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4643.2	Semi standard non polar	33892256
Asitrocinone,2TMS,isomer #7	C=C(CC1CC(CCCCCCCC(O)CCC(O[Si](C)(C)C)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C	4604.1	Semi standard non polar	33892256
Asitrocinone,2TMS,isomer #8	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CCCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4661.5	Semi standard non polar	33892256
Asitrocinone,2TMS,isomer #9	C=C(CC1CC(CCCCCCCC(CCC(O)C2CCC(C(O)CCCCCCCCCCCC)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4622.0	Semi standard non polar	33892256
Asitrocinone,3TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(CCCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4442.3	Semi standard non polar	33892256
Asitrocinone,3TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CCCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4552.9	Semi standard non polar	33892256
Asitrocinone,3TMS,isomer #3	C=C(CC1CC(CCCCCCCC(O)CCC(O[Si](C)(C)C)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)OC1=O)O[Si](C)(C)C	4525.9	Semi standard non polar	33892256
Asitrocinone,3TMS,isomer #4	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CCCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O1	4550.7	Semi standard non polar	33892256
Asitrocinone,3TMS,isomer #5	C=C(CC1CC(CCCCCCCC(CCC(O)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4533.5	Semi standard non polar	33892256
Asitrocinone,3TMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(CCC(CCCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4556.8	Semi standard non polar	33892256
Asitrocinone,3TMS,isomer #7	C=C(CC1CC(CCCCCCCC(CCC(O[Si](C)(C)C)C2CCC(C(O)CCCCCCCCCCCC)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4535.6	Semi standard non polar	33892256
Asitrocinone,4TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(CCCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4456.9	Semi standard non polar	33892256
Asitrocinone,4TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(CCCCCCCC2CC(C=C(C)O[Si](C)(C)C)C(=O)O2)O[Si](C)(C)C)O[Si](C)(C)C)O1	4299.5	Standard non polar	33892256
Asitrocinone,4TMS,isomer #2	C=C(CC1CC(CCCCCCCC(CCC(O[Si](C)(C)C)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4445.5	Semi standard non polar	33892256
Asitrocinone,4TMS,isomer #2	C=C(CC1CC(CCCCCCCC(CCC(O[Si](C)(C)C)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C)O2)O[Si](C)(C)C)OC1=O)O[Si](C)(C)C	4243.7	Standard non polar	33892256
Asitrocinone,1TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CCCCCCCC2CC(CC(C)=O)C(=O)O2)O1	4826.4	Semi standard non polar	33892256
Asitrocinone,1TBDMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CCCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	4841.5	Semi standard non polar	33892256
Asitrocinone,1TBDMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CCCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	4860.4	Semi standard non polar	33892256
Asitrocinone,1TBDMS,isomer #4	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CCCCCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O1	4917.5	Semi standard non polar	33892256
Asitrocinone,1TBDMS,isomer #5	C=C(CC1CC(CCCCCCCC(O)CCC(O)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C(C)(C)C	4894.8	Semi standard non polar	33892256
Asitrocinone,2TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCC(O)CCCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5014.9	Semi standard non polar	33892256
Asitrocinone,2TBDMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(CCCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5013.9	Semi standard non polar	33892256
Asitrocinone,2TBDMS,isomer #3	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CCCCCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O1	5064.8	Semi standard non polar	33892256
Asitrocinone,2TBDMS,isomer #4	C=C(CC1CC(CCCCCCCC(O)CCC(O)C2CCC(C(CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O2)OC1=O)O[Si](C)(C)C(C)(C)C	5044.9	Semi standard non polar	33892256
Asitrocinone,2TBDMS,isomer #5	CCCCCCCCCCCCC(O)C1CCC(C(CCC(CCCCCCCC2CC(CC(C)=O)C(=O)O2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5015.3	Semi standard non polar	33892256
Asitrocinone,2TBDMS,isomer #6	CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CCCCCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5077.0	Semi standard non polar	33892256
Asitrocinone,2TBDMS,isomer #7	C=C(CC1CC(CCCCCCCC(O)CCC(O[Si](C)(C)C(C)(C)C)C2CCC(C(O)CCCCCCCCCCCC)O2)OC1=O)O[Si](C)(C)C(C)(C)C	5052.3	Semi standard non polar	33892256
Asitrocinone,2TBDMS,isomer #8	CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CCCCCCCC2CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O2)O[Si](C)(C)C(C)(C)C)O1	5104.6	Semi standard non polar	33892256
Asitrocinone,2TBDMS,isomer #9	C=C(CC1CC(CCCCCCCC(CCC(O)C2CCC(C(O)CCCCCCCCCCCC)O2)O[Si](C)(C)C(C)(C)C)OC1=O)O[Si](C)(C)C(C)(C)C	5073.1	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 - Asitrocinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-5369240000-21d10b9c7dbc0076cd05	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (1 TMS) - 70eV, Positive	splash10-0006-7029314000-5039bef617e8735b2b31	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asitrocinone GC-MS (TBDMS_1_3) - 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 - Asitrocinone 10V, Positive-QTOF	splash10-01t9-0000190000-597eb49c8d5457a4f5d6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asitrocinone 20V, Positive-QTOF	splash10-03di-2941670000-513591cdf024f48a269b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asitrocinone 40V, Positive-QTOF	splash10-02t9-9622300000-8712c4f09853bbaf75b7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asitrocinone 10V, Negative-QTOF	splash10-0002-0000090000-bed3c9c2ebf58546f53b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asitrocinone 20V, Negative-QTOF	splash10-00mk-1232090000-f0f3c61e26520cad1da1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asitrocinone 40V, Negative-QTOF	splash10-0a4m-9243000000-ba0b649b7f5ed41af750	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asitrocinone 10V, Positive-QTOF	splash10-01t9-0000090000-84cb1b0177ac67d50b13	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asitrocinone 20V, Positive-QTOF	splash10-03fr-2114190000-97aff00fa7976cf7b5ff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asitrocinone 40V, Positive-QTOF	splash10-0536-9201000000-3d1c095f44a1b429614e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asitrocinone 10V, Negative-QTOF	splash10-0002-0001090000-f4bc4bfa1a21e91b7550	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asitrocinone 20V, Negative-QTOF	splash10-0002-5346190000-e2e19df5cd0cfe5d50ba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asitrocinone 40V, Negative-QTOF	splash10-0a4i-9104000000-2a9cdd43eebd0784dc24	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

FDB014213

KNApSAcK ID

C00046541

Chemspider ID

35013944

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73088235

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 Asitrocinone (HMDB0035521)

MOL for HMDB0035521 (Asitrocinone)

3D MOL for HMDB0035521 (Asitrocinone)

3D SDF for HMDB0035521 (Asitrocinone)

3D-SDF for HMDB0035521 (Asitrocinone)

PDB for HMDB0035521 (Asitrocinone)

3D PDB for HMDB0035521 (Asitrocinone)

SMILES for HMDB0035521 (Asitrocinone)

INCHI for HMDB0035521 (Asitrocinone)

Structure for HMDB0035521 (Asitrocinone)

3D Structure for HMDB0035521 (Asitrocinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra