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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:39:29 UTC

Update Date

2022-03-07 02:56:51 UTC

HMDB ID

HMDB0041023

Secondary Accession Numbers

HMDB41023

Metabolite Identification

Common Name

Reticulatamol

Description

Reticulatamol 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 Reticulatamol.

Structure

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


  Mrv0541 05061312202D          

 38 38  0  0  0  0            999 V2000
   -9.5188   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0416   20.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8043   19.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0898   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3753   19.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6609   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9464   19.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175   19.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885   19.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   19.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141   19.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430   19.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0575   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   19.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7720   19.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4864   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   19.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562   19.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2009   19.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6691   19.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2211   20.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9154   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   19.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0016   20.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   18.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3885   21.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8086   20.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 15 14  1  0  0  0  0
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 23 20  1  0  0  0  0
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 32  2  1  0  0  0  0
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 37 35  2  0  0  0  0
 38 32  1  0  0  0  0
 38 35  1  0  0  0  0
M  END

HMDB0041023
     RDKit          3D
Reticulatamol
104104  0  0  0  0  0  0  0  0999 V2000
  -12.5561    3.6868    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5784    2.2173    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312202D          

 38 38  0  0  0  0            999 V2000
   -9.5188   19.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8086   20.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0041023

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-34(36)30-27-24-21-18-15-14-16-19-22-25-28-33-31-32(2)38-35(33)37/h31-32,34,36H,3-30H2,1-2H3

> <INCHI_KEY>
IWBHCLOBTQKEFG-UHFFFAOYSA-N

> <FORMULA>
C35H66O3

> <MOLECULAR_WEIGHT>
534.8967

> <EXACT_MASS>
534.501195978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
73.49811579477998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(13-hydroxytriacontyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.51

> <JCHEM_LOGP>
12.854513860666666

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.484172992642346

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115322232239539

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748216547700006

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
165.1218

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(13-hydroxytriacontyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041023
     RDKit          3D
Reticulatamol
104104  0  0  0  0  0  0  0  0999 V2000
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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     -17.768  37.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.211  37.687   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.435  36.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.101  37.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.767  36.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.434  37.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.100  36.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.766  37.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.433  36.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.099  37.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.765  36.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.431  37.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.098  36.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.240  37.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.906  36.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.574  36.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.764  37.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.573  37.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.907  37.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.430  36.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.239  36.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.241  36.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.903  37.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.905  37.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.575  37.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.237  36.560   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.572  36.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.908  36.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.571  37.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.238  37.330   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.649  36.703   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.679  37.848   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.242  37.330   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.904  36.560   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.403  38.861   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.904  35.020   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      21.259  39.892   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      23.909  39.182   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   32                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   17                                                       
CONECT   14   15   16                                                       
CONECT   15   14   18                                                       
CONECT   16   14   19                                                       
CONECT   17   13   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   33                                                       
CONECT   29   26   34                                                       
CONECT   30   27   34                                                       
CONECT   31   32   33                                                       
CONECT   32    2   31   38                                                  
CONECT   33   28   31   35                                                  
CONECT   34   29   30   36                                                  
CONECT   35   33   37   38                                                  
CONECT   36   34                                                            
CONECT   37   35                                                            
CONECT   38   32   35                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

COMPND    HMDB0041023
HETATM    1  C1  UNL     1     -12.556   3.687   1.641  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.578   2.217   1.316  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.408   1.499   1.899  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.094   2.077   1.340  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.916   1.357   1.934  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.632   1.928   1.399  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.603   1.785  -0.084  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.349   2.276  -0.750  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.095   1.537  -0.283  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.294   0.104  -0.600  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.202  -0.848  -0.271  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.901  -0.648  -0.927  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.859  -0.706  -2.412  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.308  -1.965  -3.055  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.568  -3.196  -2.710  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.094  -3.208  -3.082  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.512  -4.513  -2.625  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.891  -4.768  -2.914  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.081  -4.690  -4.317  1.00  0.00           O  
HETATM   20  C19 UNL     1       2.009  -4.119  -2.228  1.00  0.00           C  
HETATM   21  C20 UNL     1       2.154  -2.639  -2.303  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.454  -2.198  -1.608  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.470  -2.521  -0.159  1.00  0.00           C  
HETATM   24  C23 UNL     1       4.831  -2.053   0.441  1.00  0.00           C  
HETATM   25  C24 UNL     1       4.782  -2.367   1.876  1.00  0.00           C  
HETATM   26  C25 UNL     1       5.957  -2.180   2.740  1.00  0.00           C  
HETATM   27  C26 UNL     1       6.561  -0.827   2.784  1.00  0.00           C  
HETATM   28  C27 UNL     1       7.238  -0.328   1.570  1.00  0.00           C  
HETATM   29  C28 UNL     1       7.788   1.082   1.753  1.00  0.00           C  
HETATM   30  C29 UNL     1       8.794   1.184   2.858  1.00  0.00           C  
HETATM   31  C30 UNL     1       9.248   2.640   2.904  1.00  0.00           C  
HETATM   32  C31 UNL     1       9.852   2.968   1.571  1.00  0.00           C  
HETATM   33  C32 UNL     1       9.453   3.898   0.733  1.00  0.00           C  
HETATM   34  C33 UNL     1      10.308   3.893  -0.448  1.00  0.00           C  
HETATM   35  C34 UNL     1      11.067   5.217  -0.590  1.00  0.00           C  
HETATM   36  O2  UNL     1      11.234   2.866  -0.248  1.00  0.00           O  
HETATM   37  C35 UNL     1      10.980   2.292   0.982  1.00  0.00           C  
HETATM   38  O3  UNL     1      11.650   1.335   1.473  1.00  0.00           O  
HETATM   39  H1  UNL     1     -12.141   3.812   2.656  1.00  0.00           H  
HETATM   40  H2  UNL     1     -11.889   4.191   0.924  1.00  0.00           H  
HETATM   41  H3  UNL     1     -13.582   4.102   1.552  1.00  0.00           H  
HETATM   42  H4  UNL     1     -13.518   1.735   1.627  1.00  0.00           H  
HETATM   43  H5  UNL     1     -12.503   2.139   0.198  1.00  0.00           H  
HETATM   44  H6  UNL     1     -11.360   1.650   3.010  1.00  0.00           H  
HETATM   45  H7  UNL     1     -11.407   0.436   1.632  1.00  0.00           H  
HETATM   46  H8  UNL     1     -10.124   3.158   1.540  1.00  0.00           H  
HETATM   47  H9  UNL     1     -10.178   1.949   0.232  1.00  0.00           H  
HETATM   48  H10 UNL     1      -8.994   1.431   3.040  1.00  0.00           H  
HETATM   49  H11 UNL     1      -8.985   0.287   1.597  1.00  0.00           H  
HETATM   50  H12 UNL     1      -7.647   3.018   1.708  1.00  0.00           H  
HETATM   51  H13 UNL     1      -6.739   1.498   1.900  1.00  0.00           H  
HETATM   52  H14 UNL     1      -7.915   0.795  -0.448  1.00  0.00           H  
HETATM   53  H15 UNL     1      -8.409   2.489  -0.476  1.00  0.00           H  
HETATM   54  H16 UNL     1      -6.495   2.162  -1.843  1.00  0.00           H  
HETATM   55  H17 UNL     1      -6.284   3.366  -0.563  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.256   2.044  -0.794  1.00  0.00           H  
HETATM   57  H19 UNL     1      -4.971   1.750   0.797  1.00  0.00           H  
HETATM   58  H20 UNL     1      -5.588  -0.069  -1.656  1.00  0.00           H  
HETATM   59  H21 UNL     1      -6.220  -0.207  -0.017  1.00  0.00           H  
HETATM   60  H22 UNL     1      -4.021  -0.783   0.836  1.00  0.00           H  
HETATM   61  H23 UNL     1      -4.522  -1.910  -0.410  1.00  0.00           H  
HETATM   62  H24 UNL     1      -2.431   0.279  -0.535  1.00  0.00           H  
HETATM   63  H25 UNL     1      -2.221  -1.458  -0.546  1.00  0.00           H  
HETATM   64  H26 UNL     1      -1.845  -0.475  -2.790  1.00  0.00           H  
HETATM   65  H27 UNL     1      -3.509   0.110  -2.792  1.00  0.00           H  
HETATM   66  H28 UNL     1      -4.392  -2.180  -2.969  1.00  0.00           H  
HETATM   67  H29 UNL     1      -3.168  -1.791  -4.167  1.00  0.00           H  
HETATM   68  H30 UNL     1      -2.718  -3.478  -1.643  1.00  0.00           H  
HETATM   69  H31 UNL     1      -3.004  -4.075  -3.274  1.00  0.00           H  
HETATM   70  H32 UNL     1      -0.549  -2.376  -2.712  1.00  0.00           H  
HETATM   71  H33 UNL     1      -1.079  -3.147  -4.214  1.00  0.00           H  
HETATM   72  H34 UNL     1      -1.142  -5.380  -2.983  1.00  0.00           H  
HETATM   73  H35 UNL     1      -0.639  -4.606  -1.488  1.00  0.00           H  
HETATM   74  H36 UNL     1       1.021  -5.941  -2.781  1.00  0.00           H  
HETATM   75  H37 UNL     1       0.226  -4.800  -4.766  1.00  0.00           H  
HETATM   76  H38 UNL     1       2.100  -4.472  -1.145  1.00  0.00           H  
HETATM   77  H39 UNL     1       2.964  -4.567  -2.672  1.00  0.00           H  
HETATM   78  H40 UNL     1       2.200  -2.238  -3.323  1.00  0.00           H  
HETATM   79  H41 UNL     1       1.342  -2.167  -1.682  1.00  0.00           H  
HETATM   80  H42 UNL     1       3.508  -1.086  -1.781  1.00  0.00           H  
HETATM   81  H43 UNL     1       4.271  -2.719  -2.151  1.00  0.00           H  
HETATM   82  H44 UNL     1       2.653  -1.995   0.369  1.00  0.00           H  
HETATM   83  H45 UNL     1       3.369  -3.599   0.036  1.00  0.00           H  
HETATM   84  H46 UNL     1       5.671  -2.380  -0.141  1.00  0.00           H  
HETATM   85  H47 UNL     1       4.721  -0.926   0.314  1.00  0.00           H  
HETATM   86  H48 UNL     1       3.929  -1.775   2.385  1.00  0.00           H  
HETATM   87  H49 UNL     1       4.423  -3.440   1.984  1.00  0.00           H  
HETATM   88  H50 UNL     1       6.757  -2.970   2.521  1.00  0.00           H  
HETATM   89  H51 UNL     1       5.630  -2.480   3.795  1.00  0.00           H  
HETATM   90  H52 UNL     1       5.793  -0.079   3.171  1.00  0.00           H  
HETATM   91  H53 UNL     1       7.328  -0.806   3.622  1.00  0.00           H  
HETATM   92  H54 UNL     1       6.716  -0.340   0.636  1.00  0.00           H  
HETATM   93  H55 UNL     1       8.192  -0.961   1.466  1.00  0.00           H  
HETATM   94  H56 UNL     1       8.314   1.320   0.802  1.00  0.00           H  
HETATM   95  H57 UNL     1       6.980   1.804   1.914  1.00  0.00           H  
HETATM   96  H58 UNL     1       9.703   0.589   2.625  1.00  0.00           H  
HETATM   97  H59 UNL     1       8.351   0.945   3.837  1.00  0.00           H  
HETATM   98  H60 UNL     1       8.391   3.321   3.092  1.00  0.00           H  
HETATM   99  H61 UNL     1      10.013   2.717   3.689  1.00  0.00           H  
HETATM  100  H62 UNL     1       8.599   4.571   0.916  1.00  0.00           H  
HETATM  101  H63 UNL     1       9.691   3.727  -1.356  1.00  0.00           H  
HETATM  102  H64 UNL     1      11.432   5.320  -1.647  1.00  0.00           H  
HETATM  103  H65 UNL     1      11.934   5.217   0.102  1.00  0.00           H  
HETATM  104  H66 UNL     1      10.390   6.059  -0.357  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   70   71
CONECT   17   18   72   73
CONECT   18   19   20   74
CONECT   19   75
CONECT   20   21   76   77
CONECT   21   22   78   79
CONECT   22   23   80   81
CONECT   23   24   82   83
CONECT   24   25   84   85
CONECT   25   26   86   87
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33   33   37
CONECT   33   34  100
CONECT   34   35   36  101
CONECT   35  102  103  104
CONECT   36   37
CONECT   37   38   38
END

HMDB0041023
     RDKit          3D
Reticulatamol
104104  0  0  0  0  0  0  0  0999 V2000
  -12.5561    3.6868    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5784    2.2173    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4077    1.4992    1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0944    2.0771    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9156    1.3572    1.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6320    1.9279    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6029    1.7855   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3490    2.2757   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952    1.5367   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2945    0.1038   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015   -0.8483   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -0.6480   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -0.7059   -2.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -1.9648   -3.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -3.1958   -2.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -3.2078   -3.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -4.5128   -2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911   -4.7681   -2.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -4.6901   -4.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -4.1187   -2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541   -2.6387   -2.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -2.1977   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -2.5207   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306   -2.0530    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -2.3670    1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9568   -2.1804    2.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613   -0.8266    2.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380   -0.3277    1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880    1.0824    1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944    1.1837    2.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2482    2.6398    2.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8523    2.9680    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4534    3.8977    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3082    3.8928   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0670    5.2174   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2342    2.8661   -0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9805    2.2924    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6502    1.3355    1.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1410    3.8119    2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8887    4.1911    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5824    4.1017    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5179    1.7354    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5034    2.1393    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3602    1.6500    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4067    0.4365    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1237    3.1584    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1779    1.9485    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9938    1.4311    3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9847    0.2866    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6469    3.0181    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2256   -4.8000   -4.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004   -4.4721   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -4.5672   -2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999   -2.2382   -3.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -2.1672   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -1.0858   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -2.7188   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -1.9946    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688   -3.5992    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708   -2.3799   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207   -0.9265    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -1.7749    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -3.4402    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -2.9699    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296   -2.4801    3.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7929   -0.0787    3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278   -0.8060    3.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156   -0.3400    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1916   -0.9611    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3137    1.3203    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801    1.8039    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    0.5893    2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3505    0.9448    3.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    3.3205    3.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    2.7166    3.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5986    4.5706    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6905    3.7265   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4317    5.3203   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    5.2166    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3905    6.0594   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(13-Hydroxytriacontyl)-5-methyl-2(5H)-furanone, 9ci	HMDB

Chemical Formula

C₃₅H₆₆O₃

Average Molecular Weight

534.8967

Monoisotopic Molecular Weight

534.501195978

IUPAC Name

3-(13-hydroxytriacontyl)-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-(13-hydroxytriacontyl)-5-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-34(36)30-27-24-21-18-15-14-16-19-22-25-28-33-31-32(2)38-35(33)37/h31-32,34,36H,3-30H2,1-2H3

InChI Key

IWBHCLOBTQKEFG-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
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0041023)
Cell membrane (HMDB: HMDB0041023)

Biofluid or Excreta

Urine (HMDB: HMDB0041023)

Cellular substructure

Membrane (HMDB: HMDB0041023)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041023)

Source

Endogenous

Endogenous (HMDB: HMDB0041023)

Plant

Plant (HMDB: HMDB0041023)

Animal

Animal (HMDB: HMDB0041023)

Exogenous

Food

Food (HMDB: HMDB0041023)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041023)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041023)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041023)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041023)

Nutrient

Nutrient (HMDB: HMDB0041023)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041023)

Emulsifier (HMDB: HMDB0041023)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	92 - 94 °C	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	2.2e-05 g/L	ALOGPS
logP	10.51	ALOGPS
logP	12.85	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	165.12 m³·mol⁻¹	ChemAxon
Polarizability	73.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	241.276	31661259
DarkChem	[M-H]-	239.437	31661259
DeepCCS	[M+H]+	244.198	30932474
DeepCCS	[M-H]-	241.648	30932474
DeepCCS	[M-2H]-	275.439	30932474
DeepCCS	[M+Na]+	251.647	30932474
AllCCS	[M+H]+	257.7	32859911
AllCCS	[M+H-H2O]+	256.4	32859911
AllCCS	[M+NH4]+	258.9	32859911
AllCCS	[M+Na]+	259.3	32859911
AllCCS	[M-H]-	231.7	32859911
AllCCS	[M+Na-2H]-	236.1	32859911
AllCCS	[M+HCOO]-	241.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Reticulatamol	CCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCC1=CC(C)OC1=O	4662.7	Standard polar	33892256
Reticulatamol	CCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCC1=CC(C)OC1=O	3971.8	Standard non polar	33892256
Reticulatamol	CCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCC1=CC(C)OC1=O	4206.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Reticulatamol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCC1=CC(C)OC1=O)O[Si](C)(C)C	4055.0	Semi standard non polar	33892256
Reticulatamol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCC1=CC(C)OC1=O)O[Si](C)(C)C(C)(C)C	4305.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulatamol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gi0-2690200000-f31a3a218f4ad08b06f5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulatamol GC-MS (1 TMS) - 70eV, Positive	splash10-0006-7906140000-81184ccd10a90b64ed6a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulatamol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulatamol GC-MS ("Reticulatamol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Reticulatamol 10V, Positive-QTOF	splash10-014r-0000290000-9c40c99e6126b14a8e79	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulatamol 20V, Positive-QTOF	splash10-00kr-1240920000-ddb0216472116177ad9c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulatamol 40V, Positive-QTOF	splash10-004i-2440900000-b526bd89d03f3f8ab2a5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulatamol 10V, Negative-QTOF	splash10-001i-0000290000-4b9e71e03de2765a110c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulatamol 20V, Negative-QTOF	splash10-00m0-2030790000-6ff1a73670447e284a48	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulatamol 40V, Negative-QTOF	splash10-0f79-3080900000-2db5fced3be5efe1a933	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulatamol 10V, Positive-QTOF	splash10-014i-1011390000-2770a9aa774c6a819967	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulatamol 20V, Positive-QTOF	splash10-014r-3000590000-450f5c1ea0e4633d0049	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulatamol 40V, Positive-QTOF	splash10-052f-9002000000-16b38399602564c2994e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulatamol 10V, Negative-QTOF	splash10-001i-0000090000-45eded3cfafac8da6553	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulatamol 20V, Negative-QTOF	splash10-001i-1020290000-63ec08c43475f7a54bd8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulatamol 40V, Negative-QTOF	splash10-000j-6331940000-5cf7dc4f57fe2a61d4d1	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020892

KNApSAcK ID

Not Available

Chemspider ID

35015077

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85355815

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 Reticulatamol (HMDB0041023)

MOL for HMDB0041023 (Reticulatamol)

3D MOL for HMDB0041023 (Reticulatamol)

3D SDF for HMDB0041023 (Reticulatamol)

3D-SDF for HMDB0041023 (Reticulatamol)

PDB for HMDB0041023 (Reticulatamol)

3D PDB for HMDB0041023 (Reticulatamol)

SMILES for HMDB0041023 (Reticulatamol)

INCHI for HMDB0041023 (Reticulatamol)

Structure for HMDB0041023 (Reticulatamol)

3D Structure for HMDB0041023 (Reticulatamol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra