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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:38:32 UTC

Update Date

2022-03-07 02:54:13 UTC

HMDB ID

HMDB0034739

Secondary Accession Numbers

HMDB34739

Metabolite Identification

Common Name

Bullatanocin

Description

Bullatanocin, also known as annonin IV or cherimolin 2, 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 significant number of articles have been published on Bullatanocin.

Structure

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


  Mrv0541 02241209052D          

 45 47  0  0  0  0            999 V2000
    7.9188    3.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1320    2.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6135    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619    1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7662    0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9520    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563   -0.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -0.2336    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
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  2 43  1  0  0  0  0
  3  4  2  0  0  0  0
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 39 40  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END

HMDB0034739
     RDKit          3D
Bullatanocin
111113  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241209052D          

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M  END
> <DATABASE_ID>
HMDB0034739

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3

> <INCHI_KEY>
HKMBLJVHVBJAIH-UHFFFAOYSA-N

> <FORMULA>
C37H66O8

> <MOLECULAR_WEIGHT>
638.9151

> <EXACT_MASS>
638.475769088

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
78.47954580805492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9-(5-{1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl}oxolan-2-yl)-2-hydroxynonyl]-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
7.295473406333334

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.139604101039698

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.687926253569302

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174243

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
178.0661

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
purpureacin-1

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034739
     RDKit          3D
Bullatanocin
111113  0  0  0  0  0  0  0  0999 V2000
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    7.3589    1.9788    2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879    1.2321    3.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486   -0.1254    3.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603   -1.0297    2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3092    0.7561    2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3941    0.2081    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805   -1.3235    3.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9356   -2.2266    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4442   -2.0279    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9991    0.7302    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6688   -1.7153   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4883   -2.8965   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0013   -0.3701   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180   -0.6603   -4.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288    1.7489   -3.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2852    1.5030   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595    1.4022   -3.6331 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
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 13 14  1  0
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 26 44  1  0
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 40111  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      14.782   6.901   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.180   5.414   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.212   4.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.049   2.922   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.497   1.484   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.977   1.243   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.425  -0.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.903  -0.436   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.351  -1.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.831  -2.113   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.276  -3.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.757  -3.792   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.205  -5.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.682  -5.473   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.984  -6.841   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.462  -6.603   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.220  -5.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.594  -4.382   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -17.734   6.315   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.107   4.908   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.572   4.744   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.946   3.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.416   3.178   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.789   1.771   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.260   1.610   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.630   0.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.100   0.041   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.469  -1.366   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.941  -1.527   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.243  -2.898   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.941  -4.271   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.853  -5.360   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.477  -4.659   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.721  -3.142   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.770  -2.844   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.850  -4.382   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.441  -5.219   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.817  -4.521   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.106  -5.360   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.024  -6.901   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.102  -0.234   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.007   2.439   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.617   4.862   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.538   3.322   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.734   2.354   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   42                                                  
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   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   36                                                  
CONECT   18   14   17                                                       
CONECT   19   20                                                            
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
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   30   41                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   30   33                                                       
CONECT   35   36                                                            
CONECT   36   17   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   33   38   40                                                  
CONECT   40   39                                                            
CONECT   41   29                                                            
CONECT   42    6                                                            
CONECT   43    2   44                                                       
CONECT   44    4   43   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

COMPND    HMDB0034739
HETATM    1  C1  UNL     1     -10.231  -4.223  -1.272  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.134  -3.041  -1.039  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.651  -2.294   0.214  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.572  -1.141   0.403  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.299  -0.263   1.572  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.926   0.381   1.545  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.728   1.218   0.325  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.380   1.913   0.255  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.259   0.943   0.269  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.884   1.496   0.215  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.621   2.258  -1.023  1.00  0.00           C  
HETATM   12  O1  UNL     1      -6.426   3.362  -1.246  1.00  0.00           O  
HETATM   13  C12 UNL     1      -4.180   2.724  -1.138  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.855   3.779  -0.114  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.321   3.731  -0.173  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.109   2.259  -0.457  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.885   1.973  -1.249  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.945   2.370  -2.566  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.479   0.523  -1.065  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.768   0.226  -1.858  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.145  -1.241  -1.624  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.313  -1.428  -2.385  1.00  0.00           O  
HETATM   23  C20 UNL     1       1.452  -1.352  -0.155  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.325  -2.571   0.134  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.185  -2.107   1.288  1.00  0.00           C  
HETATM   26  C23 UNL     1       2.840  -0.672   1.421  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.883   0.277   1.827  1.00  0.00           C  
HETATM   28  C25 UNL     1       5.083   0.384   0.923  1.00  0.00           C  
HETATM   29  C26 UNL     1       6.071   1.412   1.431  1.00  0.00           C  
HETATM   30  C27 UNL     1       6.640   1.134   2.770  1.00  0.00           C  
HETATM   31  C28 UNL     1       7.444  -0.121   2.896  1.00  0.00           C  
HETATM   32  C29 UNL     1       8.667  -0.091   1.971  1.00  0.00           C  
HETATM   33  C30 UNL     1       9.516  -1.312   2.095  1.00  0.00           C  
HETATM   34  C31 UNL     1      10.683  -1.232   1.185  1.00  0.00           C  
HETATM   35  O4  UNL     1      11.488  -0.090   1.380  1.00  0.00           O  
HETATM   36  C32 UNL     1      10.643  -1.750  -0.179  1.00  0.00           C  
HETATM   37  C33 UNL     1       9.683  -1.275  -1.165  1.00  0.00           C  
HETATM   38  C34 UNL     1       9.984  -0.625  -2.294  1.00  0.00           C  
HETATM   39  C35 UNL     1       8.765  -0.311  -3.031  1.00  0.00           C  
HETATM   40  C36 UNL     1       8.465   1.190  -3.014  1.00  0.00           C  
HETATM   41  O5  UNL     1       7.728  -0.930  -2.341  1.00  0.00           O  
HETATM   42  C37 UNL     1       8.247  -1.476  -1.184  1.00  0.00           C  
HETATM   43  O6  UNL     1       7.493  -2.040  -0.342  1.00  0.00           O  
HETATM   44  O7  UNL     1       2.321  -0.300   0.162  1.00  0.00           O  
HETATM   45  O8  UNL     1      -3.279   1.720  -0.914  1.00  0.00           O  
HETATM   46  H1  UNL     1     -10.799  -5.059  -1.741  1.00  0.00           H  
HETATM   47  H2  UNL     1      -9.398  -3.887  -1.927  1.00  0.00           H  
HETATM   48  H3  UNL     1      -9.764  -4.529  -0.304  1.00  0.00           H  
HETATM   49  H4  UNL     1     -12.200  -3.338  -0.947  1.00  0.00           H  
HETATM   50  H5  UNL     1     -10.988  -2.307  -1.882  1.00  0.00           H  
HETATM   51  H6  UNL     1      -9.623  -1.920  -0.058  1.00  0.00           H  
HETATM   52  H7  UNL     1     -10.629  -3.023   1.021  1.00  0.00           H  
HETATM   53  H8  UNL     1     -11.610  -0.559  -0.552  1.00  0.00           H  
HETATM   54  H9  UNL     1     -12.607  -1.544   0.534  1.00  0.00           H  
HETATM   55  H10 UNL     1     -12.031   0.572   1.541  1.00  0.00           H  
HETATM   56  H11 UNL     1     -11.410  -0.776   2.525  1.00  0.00           H  
HETATM   57  H12 UNL     1      -9.128  -0.379   1.724  1.00  0.00           H  
HETATM   58  H13 UNL     1      -9.879   1.055   2.427  1.00  0.00           H  
HETATM   59  H14 UNL     1     -10.491   2.031   0.344  1.00  0.00           H  
HETATM   60  H15 UNL     1      -9.826   0.579  -0.576  1.00  0.00           H  
HETATM   61  H16 UNL     1      -8.371   2.599  -0.637  1.00  0.00           H  
HETATM   62  H17 UNL     1      -8.336   2.619   1.134  1.00  0.00           H  
HETATM   63  H18 UNL     1      -7.371   0.268  -0.624  1.00  0.00           H  
HETATM   64  H19 UNL     1      -7.347   0.348   1.210  1.00  0.00           H  
HETATM   65  H20 UNL     1      -5.188   0.594   0.237  1.00  0.00           H  
HETATM   66  H21 UNL     1      -5.591   2.043   1.146  1.00  0.00           H  
HETATM   67  H22 UNL     1      -5.770   1.591  -1.918  1.00  0.00           H  
HETATM   68  H23 UNL     1      -6.062   3.828  -2.055  1.00  0.00           H  
HETATM   69  H24 UNL     1      -4.095   3.199  -2.134  1.00  0.00           H  
HETATM   70  H25 UNL     1      -4.141   3.507   0.907  1.00  0.00           H  
HETATM   71  H26 UNL     1      -4.221   4.787  -0.377  1.00  0.00           H  
HETATM   72  H27 UNL     1      -1.879   4.050   0.788  1.00  0.00           H  
HETATM   73  H28 UNL     1      -1.972   4.324  -1.019  1.00  0.00           H  
HETATM   74  H29 UNL     1      -1.949   1.799   0.572  1.00  0.00           H  
HETATM   75  H30 UNL     1      -0.002   2.547  -0.806  1.00  0.00           H  
HETATM   76  H31 UNL     1      -0.661   3.289  -2.725  1.00  0.00           H  
HETATM   77  H32 UNL     1      -1.252  -0.199  -1.321  1.00  0.00           H  
HETATM   78  H33 UNL     1      -0.288   0.425   0.043  1.00  0.00           H  
HETATM   79  H34 UNL     1       0.604   0.419  -2.932  1.00  0.00           H  
HETATM   80  H35 UNL     1       1.592   0.827  -1.431  1.00  0.00           H  
HETATM   81  H36 UNL     1       0.317  -1.852  -1.964  1.00  0.00           H  
HETATM   82  H37 UNL     1       3.000  -0.820  -1.967  1.00  0.00           H  
HETATM   83  H38 UNL     1       0.541  -1.369   0.443  1.00  0.00           H  
HETATM   84  H39 UNL     1       1.656  -3.415   0.416  1.00  0.00           H  
HETATM   85  H40 UNL     1       2.872  -2.879  -0.752  1.00  0.00           H  
HETATM   86  H41 UNL     1       2.804  -2.657   2.200  1.00  0.00           H  
HETATM   87  H42 UNL     1       4.249  -2.328   1.141  1.00  0.00           H  
HETATM   88  H43 UNL     1       1.967  -0.549   2.125  1.00  0.00           H  
HETATM   89  H44 UNL     1       3.402   1.299   1.867  1.00  0.00           H  
HETATM   90  H45 UNL     1       4.236   0.088   2.867  1.00  0.00           H  
HETATM   91  H46 UNL     1       5.575  -0.606   0.941  1.00  0.00           H  
HETATM   92  H47 UNL     1       4.834   0.655  -0.118  1.00  0.00           H  
HETATM   93  H48 UNL     1       5.606   2.428   1.471  1.00  0.00           H  
HETATM   94  H49 UNL     1       6.886   1.479   0.687  1.00  0.00           H  
HETATM   95  H50 UNL     1       7.359   1.979   2.989  1.00  0.00           H  
HETATM   96  H51 UNL     1       5.888   1.232   3.600  1.00  0.00           H  
HETATM   97  H52 UNL     1       7.849  -0.125   3.954  1.00  0.00           H  
HETATM   98  H53 UNL     1       6.860  -1.030   2.732  1.00  0.00           H  
HETATM   99  H54 UNL     1       9.309   0.756   2.412  1.00  0.00           H  
HETATM  100  H55 UNL     1       8.394   0.208   0.967  1.00  0.00           H  
HETATM  101  H56 UNL     1       9.881  -1.323   3.161  1.00  0.00           H  
HETATM  102  H57 UNL     1       8.936  -2.227   1.904  1.00  0.00           H  
HETATM  103  H58 UNL     1      11.444  -2.028   1.707  1.00  0.00           H  
HETATM  104  H59 UNL     1      10.999   0.730   1.126  1.00  0.00           H  
HETATM  105  H60 UNL     1      11.669  -1.715  -0.678  1.00  0.00           H  
HETATM  106  H61 UNL     1      10.488  -2.896  -0.129  1.00  0.00           H  
HETATM  107  H62 UNL     1      11.001  -0.370  -2.609  1.00  0.00           H  
HETATM  108  H63 UNL     1       8.818  -0.660  -4.103  1.00  0.00           H  
HETATM  109  H64 UNL     1       9.329   1.749  -3.412  1.00  0.00           H  
HETATM  110  H65 UNL     1       8.285   1.503  -1.987  1.00  0.00           H  
HETATM  111  H66 UNL     1       7.560   1.402  -3.633  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63   64
CONECT   10   11   65   66
CONECT   11   12   13   67
CONECT   12   68
CONECT   13   14   45   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   45   74
CONECT   17   18   19   75
CONECT   18   76
CONECT   19   20   77   78
CONECT   20   21   79   80
CONECT   21   22   23   81
CONECT   22   82
CONECT   23   24   44   83
CONECT   24   25   84   85
CONECT   25   26   86   87
CONECT   26   27   44   88
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35   36  103
CONECT   35  104
CONECT   36   37  105  106
CONECT   37   38   38   42
CONECT   38   39  107
CONECT   39   40   41  108
CONECT   40  109  110  111
CONECT   41   42
CONECT   42   43   43
END

HMDB0034739
     RDKit          3D
Bullatanocin
111113  0  0  0  0  0  0  0  0999 V2000
  -10.2312   -4.2231   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1341   -3.0407   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6511   -2.2943    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5723   -1.1414    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2991   -0.2628    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9259    0.3809    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7278    1.2184    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3795    1.9128    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2591    0.9433    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8842    1.4956    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6207    2.2575   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260    3.3619   -1.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797    2.7237   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546    3.7790   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210    3.7311   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089    2.2590   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    1.9726   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    2.3701   -2.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793    0.5227   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    0.2264   -1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -1.2410   -1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -1.4277   -2.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -1.3521   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -2.5710    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -2.1069    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -0.6723    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    0.2773    1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    0.3837    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    1.4125    1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400    1.1338    2.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444   -0.1212    2.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.0912    1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5156   -1.3121    2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6833   -1.2321    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4877   -0.0900    1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425   -1.7497   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825   -1.2751   -1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9841   -0.6251   -2.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7653   -0.3113   -3.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653    1.1899   -3.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276   -0.9301   -2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2474   -1.4757   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4928   -2.0403   -0.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -0.2996    0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    1.7198   -0.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7988   -5.0592   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3978   -3.8865   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7637   -4.5291   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1996   -3.3381   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9875   -2.3066   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6232   -1.9195   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6290   -3.0234    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6103   -0.5585   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6067   -1.5438    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0312    0.5721    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4102   -0.7764    2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1275   -0.3787    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8790    1.0554    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4909    2.0313    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8264    0.5789   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3707    2.5991   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3360    2.6189    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3707    0.2680   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3470    0.3481    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885    0.5939    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910    2.0430    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704    1.5906   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0615    3.8281   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    3.1989   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    3.5072    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    4.7868   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    4.0498    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723    4.3244   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    1.7994    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    2.5470   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    3.2890   -2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -0.1988   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    0.4253    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.4189   -2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922    0.8273   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -1.8519   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -0.8199   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -1.3695    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -3.4154    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -2.8792   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -2.6569    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -2.3279    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -0.5488    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.2995    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.0878    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -0.6064    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    0.6554   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    2.4280    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8863    1.4792    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    1.9788    2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879    1.2321    3.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486   -0.1254    3.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603   -1.0297    2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3092    0.7561    2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3941    0.2081    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805   -1.3235    3.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9356   -2.2266    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4442   -2.0279    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9991    0.7302    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6688   -1.7153   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4883   -2.8965   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0013   -0.3701   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180   -0.6603   -4.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288    1.7489   -3.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2852    1.5030   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595    1.4022   -3.6331 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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  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
 41 42  1  0
 42 43  2  0
 26 44  1  0
 16 45  1  0
 45 13  1  0
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  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
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  5 55  1  0
  5 56  1  0
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 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
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 40111  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Annonin IV	HMDB
Cherimolin 2	HMDB
Crassiflorin	HMDB
Purpureacin 1	HMDB
Squamostatin C	HMDB
Bullatalicin	HMDB
Bullatanocin	MeSH

Chemical Formula

C₃₇H₆₆O₈

Average Molecular Weight

638.9151

Monoisotopic Molecular Weight

638.475769088

IUPAC Name

3-[9-(5-{1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl}oxolan-2-yl)-2-hydroxynonyl]-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

purpureacin-1

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1

InChI Identifier

InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3

InChI Key

HKMBLJVHVBJAIH-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
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

polyketide (CHEBI:8643 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034739)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034739)

Source

Exogenous

Exogenous (HMDB: HMDB0034739)

Food

Food (HMDB: HMDB0034739)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Beverages (FooDB: FOOD00870)

Endogenous

Endogenous (HMDB: HMDB0034739)

Plant

Plant (HMDB: HMDB0034739)

Animal

Animal (HMDB: HMDB0034739)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034739)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034739)

Lipid metabolism pathway (HMDB: HMDB0034739)

Biochemical process

Lipid transport (HMDB: HMDB0034739)

Role

Biological role

Energy source (HMDB: HMDB0034739)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034739)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	107 - 109 °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	0.0018 g/L	ALOGPS
logP	5.83	ALOGPS
logP	7.3	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	178.07 m³·mol⁻¹	ChemAxon
Polarizability	78.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	255.043	31661259
DarkChem	[M-H]-	246.416	31661259
DeepCCS	[M+H]+	258.125	30932474
DeepCCS	[M-H]-	255.757	30932474
DeepCCS	[M-2H]-	288.642	30932474
DeepCCS	[M+Na]+	264.208	30932474
AllCCS	[M+H]+	276.7	32859911
AllCCS	[M+H-H2O]+	275.7	32859911
AllCCS	[M+NH4]+	277.5	32859911
AllCCS	[M+Na]+	277.8	32859911
AllCCS	[M-H]-	243.6	32859911
AllCCS	[M+Na-2H]-	248.4	32859911
AllCCS	[M+HCOO]-	253.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.41 minutes	32390414
Predicted by Siyang on May 30, 2022	22.849 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.87 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	80.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4686.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	244.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	296.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	752.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1225.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	929.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	208.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2287.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	847.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2543.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	702.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	599.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	213.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	341.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bullatanocin	CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	4602.2	Standard polar	33892256
Bullatanocin	CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	4069.7	Standard non polar	33892256
Bullatanocin	CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	4743.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bullatanocin,1TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1	4977.2	Semi standard non polar	33892256
Bullatanocin,1TMS,isomer #2	CCCCCCCCCCC(O)C1CCC(C(CCC(O)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C)O1	4991.9	Semi standard non polar	33892256
Bullatanocin,1TMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C(O)CCC(O[Si](C)(C)C)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1	4991.9	Semi standard non polar	33892256
Bullatanocin,1TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C(O)CCC(O)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4969.7	Semi standard non polar	33892256
Bullatanocin,2TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C)O1	4931.4	Semi standard non polar	33892256
Bullatanocin,2TMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O[Si](C)(C)C)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1	4932.5	Semi standard non polar	33892256
Bullatanocin,2TMS,isomer #3	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4899.2	Semi standard non polar	33892256
Bullatanocin,2TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C(CCC(O[Si](C)(C)C)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C)O1	4939.8	Semi standard non polar	33892256
Bullatanocin,2TMS,isomer #5	CCCCCCCCCCC(O)C1CCC(C(CCC(O)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O[Si](C)(C)C)O1	4917.3	Semi standard non polar	33892256
Bullatanocin,2TMS,isomer #6	CCCCCCCCCCC(O)C1CCC(C(O)CCC(O[Si](C)(C)C)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4915.7	Semi standard non polar	33892256
Bullatanocin,3TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O[Si](C)(C)C)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C)O1	4855.4	Semi standard non polar	33892256
Bullatanocin,3TMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O[Si](C)(C)C)O1	4828.7	Semi standard non polar	33892256
Bullatanocin,3TMS,isomer #3	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O[Si](C)(C)C)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4815.9	Semi standard non polar	33892256
Bullatanocin,3TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C(CCC(O[Si](C)(C)C)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O[Si](C)(C)C)O1	4823.8	Semi standard non polar	33892256
Bullatanocin,1TBDMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1	5192.1	Semi standard non polar	33892256
Bullatanocin,1TBDMS,isomer #2	CCCCCCCCCCC(O)C1CCC(C(CCC(O)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C(C)(C)C)O1	5204.6	Semi standard non polar	33892256
Bullatanocin,1TBDMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C(O)CCC(O[Si](C)(C)C(C)(C)C)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1	5201.2	Semi standard non polar	33892256
Bullatanocin,1TBDMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C(O)CCC(O)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5200.2	Semi standard non polar	33892256
Bullatanocin,2TBDMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCC(O)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C(C)(C)C)O1	5361.1	Semi standard non polar	33892256
Bullatanocin,2TBDMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O[Si](C)(C)C(C)(C)C)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1	5356.1	Semi standard non polar	33892256
Bullatanocin,2TBDMS,isomer #3	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5349.4	Semi standard non polar	33892256
Bullatanocin,2TBDMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C(CCC(O[Si](C)(C)C(C)(C)C)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C(C)(C)C)O1	5362.4	Semi standard non polar	33892256
Bullatanocin,2TBDMS,isomer #5	CCCCCCCCCCC(O)C1CCC(C(CCC(O)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O[Si](C)(C)C(C)(C)C)O1	5364.1	Semi standard non polar	33892256
Bullatanocin,2TBDMS,isomer #6	CCCCCCCCCCC(O)C1CCC(C(O)CCC(O[Si](C)(C)C(C)(C)C)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5359.4	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 - Bullatanocin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-0479415000-9d2c9d3a2e6972f3699f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bullatanocin GC-MS (TBDMS_2_6) - 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 - Bullatanocin 10V, Positive-QTOF	splash10-0fki-0011009000-3325f470031ed1936e57	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 20V, Positive-QTOF	splash10-006x-2973254000-fae4ae7d9aae256c24e4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 40V, Positive-QTOF	splash10-000x-4983211000-0abb1b7744e036dd241a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 10V, Positive-QTOF	splash10-0fki-0011009000-3325f470031ed1936e57	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 20V, Positive-QTOF	splash10-006x-2973254000-fae4ae7d9aae256c24e4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 40V, Positive-QTOF	splash10-000x-4983211000-0abb1b7744e036dd241a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 10V, Positive-QTOF	splash10-0fki-0011009000-3325f470031ed1936e57	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 20V, Positive-QTOF	splash10-006x-2973254000-fae4ae7d9aae256c24e4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 40V, Positive-QTOF	splash10-000x-4983211000-0abb1b7744e036dd241a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 10V, Positive-QTOF	splash10-0fki-0011009000-3325f470031ed1936e57	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 20V, Positive-QTOF	splash10-006x-2973254000-fae4ae7d9aae256c24e4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 40V, Positive-QTOF	splash10-000x-4983211000-0abb1b7744e036dd241a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 10V, Positive-QTOF	splash10-0fki-0011009000-3325f470031ed1936e57	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 20V, Positive-QTOF	splash10-006x-2973254000-fae4ae7d9aae256c24e4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 40V, Positive-QTOF	splash10-000x-4983211000-0abb1b7744e036dd241a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 10V, Positive-QTOF	splash10-0fki-0011009000-3325f470031ed1936e57	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 20V, Positive-QTOF	splash10-006x-2973254000-fae4ae7d9aae256c24e4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 40V, Positive-QTOF	splash10-000x-4983211000-0abb1b7744e036dd241a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 10V, Negative-QTOF	splash10-000i-1100029000-b8e58e810f64226e71e9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 20V, Negative-QTOF	splash10-0002-9221034000-b3189270eafd44dba932	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 40V, Negative-QTOF	splash10-03di-3293130000-599dbda508093498acea	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 10V, Negative-QTOF	splash10-000i-1100029000-b8e58e810f64226e71e9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 20V, Negative-QTOF	splash10-0002-9221034000-b3189270eafd44dba932	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 40V, Negative-QTOF	splash10-03di-3293130000-599dbda508093498acea	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bullatanocin 10V, Negative-QTOF	splash10-000i-1100029000-b8e58e810f64226e71e9	2015-04-25	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132942

PDB ID

Not Available

ChEBI ID

8643

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 Bullatanocin (HMDB0034739)

MOL for HMDB0034739 (Bullatanocin)

3D MOL for HMDB0034739 (Bullatanocin)

3D SDF for HMDB0034739 (Bullatanocin)

3D-SDF for HMDB0034739 (Bullatanocin)

PDB for HMDB0034739 (Bullatanocin)

3D PDB for HMDB0034739 (Bullatanocin)

SMILES for HMDB0034739 (Bullatanocin)

INCHI for HMDB0034739 (Bullatanocin)

Structure for HMDB0034739 (Bullatanocin)

3D Structure for HMDB0034739 (Bullatanocin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra