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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:33 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031926

Secondary Accession Numbers

HMDB31926

Metabolite Identification

Common Name

Trilobalicin

Description

Trilobalicin 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 Trilobalicin.

Structure

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


  Mrv0541 05061306142D          

 43 45  0  0  0  0            999 V2000
   -6.9599   18.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7839   16.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2454   17.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310   18.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165   17.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1020   18.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875   17.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   18.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   17.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854   15.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999   16.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709   16.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441   18.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5143   15.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6565   15.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   17.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557   17.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   17.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   17.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9420   16.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6363   16.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   17.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   17.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7440   17.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2288   17.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   19.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802   15.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   18.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1309   17.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510   17.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883   15.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   18.1955    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
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  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 42 32  1  0  0  0  0
 43 33  1  0  0  0  0
 43 34  1  0  0  0  0
M  END

HMDB0031926
     RDKit          3D
Trilobalicin
105107  0  0  0  0  0  0  0  0999 V2000
  -14.2068    2.4278    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9644    0.9440    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0411    0.5889   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6763    1.2105   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9579    0.7950    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6163    1.4958    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7987    1.1636    1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4779   -0.2858    2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860   -0.8381    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3704   -0.1135    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -0.7064   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010   -2.0540   -0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 36101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 38105  1  0
M  END


  Mrv0541 05061306142D          

 43 45  0  0  0  0            999 V2000
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   -2.6731   18.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   17.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854   15.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999   16.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709   16.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6565   15.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   17.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  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
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
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 15 12  1  0  0  0  0
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 19 18  1  0  0  0  0
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 25  2  1  0  0  0  0
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 35 26  1  0  0  0  0
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 39 31  1  0  0  0  0
 40 35  2  0  0  0  0
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 42 28  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  1  0  0  0  0
 43 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031926

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-13-16-29(37)33-21-22-34(43-33)31(39)19-18-30(38)32-20-17-28(42-32)15-12-10-11-14-27(36)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3

> <INCHI_KEY>
FTBUPRVFMAYNFL-UHFFFAOYSA-N

> <FORMULA>
C35H62O8

> <MOLECULAR_WEIGHT>
610.862

> <EXACT_MASS>
610.44446896

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
73.37773262188047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[7-(5-{1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl}oxolan-2-yl)-2-hydroxyheptyl]-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
6.406336076333335

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.139604100305533

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.687926253146458

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022876858394

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
168.86409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[7-(5-{1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl}oxolan-2-yl)-2-hydroxyheptyl]-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031926
     RDKit          3D
Trilobalicin
105107  0  0  0  0  0  0  0  0999 V2000
  -14.2068    2.4278    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9644    0.9440    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0411    0.5889   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6763    1.2105   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9579    0.7950    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6163    1.4958    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7987    1.1636    1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4779   -0.2858    2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860   -0.8381    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3704   -0.1135    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -0.7064   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010   -2.0540   -0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6807   -0.6008   -1.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2992   -0.7267   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 26 42  1  0
 16 43  1  0
 43 13  1  0
 42 23  1  0
 40 35  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 12 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  0
 17 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 22 80  1  0
 23 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 36101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 38105  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -12.992  34.109   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.597  30.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.658  33.339   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.325  34.109   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.991  33.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.657  34.109   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.323  33.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.990  34.109   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.656  33.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.959  29.524   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.293  30.294   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.626  30.294   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.322  34.109   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.627  29.524   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.292  29.524   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.989  33.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.797  31.825   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.084  31.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.553  31.736   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.291  32.145   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.840  31.807   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.346  31.487   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.035  29.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.294  29.524   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.065  30.812   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.628  30.294   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.960  30.294   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.958  30.294   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.345  34.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.989  30.651   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.648  32.982   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.521  30.812   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.679  33.339   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.116  32.820   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.789  31.825   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      20.960  31.834   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.345  35.649   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.363  29.244   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.274  34.388   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      22.644  32.856   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      25.295  32.145   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.551  29.667   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.086  33.965   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   25                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10   11   12                                                       
CONECT   11   10   14                                                       
CONECT   12   10   15                                                       
CONECT   13    9   16                                                       
CONECT   14   11   27                                                       
CONECT   15   12   28                                                       
CONECT   16   13   29                                                       
CONECT   17   20   28                                                       
CONECT   18   19   30                                                       
CONECT   19   18   31                                                       
CONECT   20   17   32                                                       
CONECT   21   22   33                                                       
CONECT   22   21   34                                                       
CONECT   23   25   26                                                       
CONECT   24   26   27                                                       
CONECT   25    2   23   41                                                  
CONECT   26   23   24   35                                                  
CONECT   27   14   24   36                                                  
CONECT   28   15   17   42                                                  
CONECT   29   16   33   37                                                  
CONECT   30   18   32   38                                                  
CONECT   31   19   34   39                                                  
CONECT   32   20   30   42                                                  
CONECT   33   21   29   43                                                  
CONECT   34   22   31   43                                                  
CONECT   35   26   40   41                                                  
CONECT   36   27                                                            
CONECT   37   29                                                            
CONECT   38   30                                                            
CONECT   39   31                                                            
CONECT   40   35                                                            
CONECT   41   25   35                                                       
CONECT   42   28   32                                                       
CONECT   43   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

COMPND    HMDB0031926
HETATM    1  C1  UNL     1     -14.207   2.428   0.536  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.964   0.944   0.414  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.041   0.589  -0.710  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.676   1.211  -0.576  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.958   0.795   0.683  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.616   1.496   0.678  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.799   1.164   1.891  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.478  -0.286   2.051  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.686  -0.838   0.884  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.370  -0.113   0.714  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.631  -0.706  -0.453  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.401  -2.054  -0.198  1.00  0.00           O  
HETATM   13  C12 UNL     1      -4.326   0.013  -0.723  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.681  -0.601  -1.934  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.586  -1.438  -1.331  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.299  -0.727  -0.057  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.185   0.270  -0.275  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.581   1.122  -1.309  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.142  -0.392  -0.520  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.245   0.628  -0.732  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.531  -0.074  -0.963  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.416  -0.880  -2.093  1.00  0.00           O  
HETATM   23  C20 UNL     1       2.996  -0.925   0.178  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.245  -0.200   1.444  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.672   0.283   1.311  1.00  0.00           C  
HETATM   26  C23 UNL     1       5.225  -0.651   0.290  1.00  0.00           C  
HETATM   27  C24 UNL     1       6.356  -1.503   0.840  1.00  0.00           C  
HETATM   28  C25 UNL     1       6.838  -2.407  -0.289  1.00  0.00           C  
HETATM   29  C26 UNL     1       7.966  -3.274   0.134  1.00  0.00           C  
HETATM   30  C27 UNL     1       9.238  -2.634   0.519  1.00  0.00           C  
HETATM   31  C28 UNL     1       9.958  -1.885  -0.585  1.00  0.00           C  
HETATM   32  C29 UNL     1      11.244  -1.301  -0.133  1.00  0.00           C  
HETATM   33  O4  UNL     1      12.033  -2.370   0.344  1.00  0.00           O  
HETATM   34  C30 UNL     1      11.347  -0.134   0.723  1.00  0.00           C  
HETATM   35  C31 UNL     1      10.868   1.181   0.290  1.00  0.00           C  
HETATM   36  C32 UNL     1      11.737   2.214   0.151  1.00  0.00           C  
HETATM   37  C33 UNL     1      10.994   3.402  -0.291  1.00  0.00           C  
HETATM   38  C34 UNL     1      11.417   3.863  -1.671  1.00  0.00           C  
HETATM   39  O5  UNL     1       9.650   3.035  -0.341  1.00  0.00           O  
HETATM   40  C35 UNL     1       9.547   1.671  -0.012  1.00  0.00           C  
HETATM   41  O6  UNL     1       8.464   1.038   0.002  1.00  0.00           O  
HETATM   42  O7  UNL     1       4.224  -1.466  -0.146  1.00  0.00           O  
HETATM   43  O8  UNL     1      -3.446  -0.043   0.312  1.00  0.00           O  
HETATM   44  H1  UNL     1     -15.264   2.704   0.253  1.00  0.00           H  
HETATM   45  H2  UNL     1     -13.565   3.022  -0.147  1.00  0.00           H  
HETATM   46  H3  UNL     1     -14.107   2.756   1.594  1.00  0.00           H  
HETATM   47  H4  UNL     1     -14.945   0.471   0.201  1.00  0.00           H  
HETATM   48  H5  UNL     1     -13.632   0.499   1.391  1.00  0.00           H  
HETATM   49  H6  UNL     1     -13.490   1.007  -1.640  1.00  0.00           H  
HETATM   50  H7  UNL     1     -13.012  -0.494  -0.827  1.00  0.00           H  
HETATM   51  H8  UNL     1     -11.709   2.309  -0.606  1.00  0.00           H  
HETATM   52  H9  UNL     1     -11.077   0.868  -1.447  1.00  0.00           H  
HETATM   53  H10 UNL     1     -11.509   1.195   1.568  1.00  0.00           H  
HETATM   54  H11 UNL     1     -10.773  -0.281   0.742  1.00  0.00           H  
HETATM   55  H12 UNL     1      -9.740   2.597   0.637  1.00  0.00           H  
HETATM   56  H13 UNL     1      -9.084   1.228  -0.274  1.00  0.00           H  
HETATM   57  H14 UNL     1      -7.918   1.825   1.970  1.00  0.00           H  
HETATM   58  H15 UNL     1      -9.441   1.439   2.779  1.00  0.00           H  
HETATM   59  H16 UNL     1      -7.912  -0.410   2.983  1.00  0.00           H  
HETATM   60  H17 UNL     1      -9.406  -0.857   2.139  1.00  0.00           H  
HETATM   61  H18 UNL     1      -8.273  -0.811  -0.046  1.00  0.00           H  
HETATM   62  H19 UNL     1      -7.477  -1.903   1.113  1.00  0.00           H  
HETATM   63  H20 UNL     1      -5.735  -0.310   1.621  1.00  0.00           H  
HETATM   64  H21 UNL     1      -6.487   0.973   0.644  1.00  0.00           H  
HETATM   65  H22 UNL     1      -6.225  -0.653  -1.398  1.00  0.00           H  
HETATM   66  H23 UNL     1      -5.859  -2.643  -0.832  1.00  0.00           H  
HETATM   67  H24 UNL     1      -4.511   1.100  -0.937  1.00  0.00           H  
HETATM   68  H25 UNL     1      -3.251   0.171  -2.631  1.00  0.00           H  
HETATM   69  H26 UNL     1      -4.388  -1.260  -2.495  1.00  0.00           H  
HETATM   70  H27 UNL     1      -1.743  -1.559  -2.007  1.00  0.00           H  
HETATM   71  H28 UNL     1      -2.980  -2.462  -1.140  1.00  0.00           H  
HETATM   72  H29 UNL     1      -1.946  -1.432   0.724  1.00  0.00           H  
HETATM   73  H30 UNL     1      -1.088   0.840   0.686  1.00  0.00           H  
HETATM   74  H31 UNL     1      -1.082   1.960  -1.332  1.00  0.00           H  
HETATM   75  H32 UNL     1       0.351  -1.110   0.271  1.00  0.00           H  
HETATM   76  H33 UNL     1       0.088  -0.963  -1.468  1.00  0.00           H  
HETATM   77  H34 UNL     1       1.273   1.384   0.072  1.00  0.00           H  
HETATM   78  H35 UNL     1       0.981   1.176  -1.661  1.00  0.00           H  
HETATM   79  H36 UNL     1       3.294   0.707  -1.237  1.00  0.00           H  
HETATM   80  H37 UNL     1       2.287  -1.817  -1.816  1.00  0.00           H  
HETATM   81  H38 UNL     1       2.277  -1.753   0.372  1.00  0.00           H  
HETATM   82  H39 UNL     1       2.539   0.599   1.685  1.00  0.00           H  
HETATM   83  H40 UNL     1       3.229  -0.930   2.281  1.00  0.00           H  
HETATM   84  H41 UNL     1       4.703   1.347   0.980  1.00  0.00           H  
HETATM   85  H42 UNL     1       5.250   0.196   2.251  1.00  0.00           H  
HETATM   86  H43 UNL     1       5.686  -0.031  -0.508  1.00  0.00           H  
HETATM   87  H44 UNL     1       5.977  -2.180   1.649  1.00  0.00           H  
HETATM   88  H45 UNL     1       7.122  -0.844   1.244  1.00  0.00           H  
HETATM   89  H46 UNL     1       7.118  -1.783  -1.186  1.00  0.00           H  
HETATM   90  H47 UNL     1       6.020  -3.067  -0.644  1.00  0.00           H  
HETATM   91  H48 UNL     1       8.073  -4.072  -0.635  1.00  0.00           H  
HETATM   92  H49 UNL     1       7.602  -3.844   1.045  1.00  0.00           H  
HETATM   93  H50 UNL     1       9.104  -2.007   1.421  1.00  0.00           H  
HETATM   94  H51 UNL     1       9.944  -3.449   0.834  1.00  0.00           H  
HETATM   95  H52 UNL     1      10.235  -2.615  -1.410  1.00  0.00           H  
HETATM   96  H53 UNL     1       9.294  -1.136  -1.006  1.00  0.00           H  
HETATM   97  H54 UNL     1      11.858  -1.025  -1.097  1.00  0.00           H  
HETATM   98  H55 UNL     1      12.051  -3.086  -0.311  1.00  0.00           H  
HETATM   99  H56 UNL     1      10.885  -0.379   1.757  1.00  0.00           H  
HETATM  100  H57 UNL     1      12.440  -0.034   1.023  1.00  0.00           H  
HETATM  101  H58 UNL     1      12.803   2.227   0.320  1.00  0.00           H  
HETATM  102  H59 UNL     1      11.197   4.209   0.453  1.00  0.00           H  
HETATM  103  H60 UNL     1      10.745   3.421  -2.440  1.00  0.00           H  
HETATM  104  H61 UNL     1      12.474   3.560  -1.818  1.00  0.00           H  
HETATM  105  H62 UNL     1      11.309   4.970  -1.685  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   13   65
CONECT   12   66
CONECT   13   14   43   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   43   72
CONECT   17   18   19   73
CONECT   18   74
CONECT   19   20   75   76
CONECT   20   21   77   78
CONECT   21   22   23   79
CONECT   22   80
CONECT   23   24   42   81
CONECT   24   25   82   83
CONECT   25   26   84   85
CONECT   26   27   42   86
CONECT   27   28   87   88
CONECT   28   29   89   90
CONECT   29   30   91   92
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   34   97
CONECT   33   98
CONECT   34   35   99  100
CONECT   35   36   36   40
CONECT   36   37  101
CONECT   37   38   39  102
CONECT   38  103  104  105
CONECT   39   40
CONECT   40   41   41
END

HMDB0031926
     RDKit          3D
Trilobalicin
105107  0  0  0  0  0  0  0  0999 V2000
  -14.2068    2.4278    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9644    0.9440    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0411    0.5889   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6763    1.2105   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9579    0.7950    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6163    1.4958    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7987    1.1636    1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4779   -0.2858    2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860   -0.8381    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3704   -0.1135    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -0.7064   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010   -2.0540   -0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255    0.0126   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   -0.6008   -1.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   -1.4379   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -0.7267   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    0.2700   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    1.1215   -1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -0.3915   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    0.6278   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.0745   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -0.8796   -2.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -0.9250    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -0.1999    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717    0.2826    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -0.6511    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -1.5034    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382   -2.4073   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662   -3.2743    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2375   -2.6337    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9575   -1.8855   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2436   -1.3012   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0329   -2.3704    0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3466   -0.1335    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8683    1.1807    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7372    2.2136    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9945    3.4023   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4166    3.8634   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6504    3.0354   -0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5474    1.6711   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    1.0379    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -1.4664   -0.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462   -0.0426    0.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1073    2.7561    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9453    0.4708    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0882   -0.9633   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2941    0.7067   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -1.8175   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.7527    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    0.5987    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -0.9295    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2501    0.1957    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -0.0306   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -2.1796    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219   -0.8438    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181   -1.7829   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   -3.0668   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0730   -4.0723   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -3.8436    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1045   -2.0072    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9435   -3.4485    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346   -2.6148   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2936   -1.1363   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578   -1.0246   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0511   -3.0856   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855   -0.3788    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4400   -0.0344    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3094    4.9704   -1.6853 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
Trilobalicin	MeSH

Chemical Formula

C₃₅H₆₂O₈

Average Molecular Weight

610.862

Monoisotopic Molecular Weight

610.44446896

IUPAC Name

3-[7-(5-{1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl}oxolan-2-yl)-2-hydroxyheptyl]-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-[7-(5-{1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl}oxolan-2-yl)-2-hydroxyheptyl]-5-methyl-5H-furan-2-one

CAS Registry Number

189747-98-6

SMILES

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

InChI Identifier

InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-13-16-29(37)33-21-22-34(43-33)31(39)19-18-30(38)32-20-17-28(42-32)15-12-10-11-14-27(36)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3

InChI Key

FTBUPRVFMAYNFL-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031926)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031926)

Source

Endogenous

Endogenous (HMDB: HMDB0031926)

Plant

Plant (HMDB: HMDB0031926)

Animal

Animal (HMDB: HMDB0031926)

Exogenous

Food

Food (HMDB: HMDB0031926)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031926)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031926)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031926)

Lipid metabolism pathway (HMDB: HMDB0031926)

Cellular process

Cell signaling (HMDB: HMDB0031926)

Biochemical process

Lipid transport (HMDB: HMDB0031926)

Role

Biological role

Energy source (HMDB: HMDB0031926)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031926)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	5.18	ALOGPS
logP	6.41	ChemAxon
logS	-5.3	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	23	ChemAxon
Refractivity	168.86 m³·mol⁻¹	ChemAxon
Polarizability	73.38 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]+	248.088	31661259
DarkChem	[M-H]-	240.303	31661259
DeepCCS	[M+H]+	250.545	30932474
DeepCCS	[M-H]-	248.187	30932474
DeepCCS	[M-2H]-	281.071	30932474
DeepCCS	[M+Na]+	256.638	30932474
AllCCS	[M+H]+	270.7	32859911
AllCCS	[M+H-H2O]+	269.6	32859911
AllCCS	[M+NH4]+	271.7	32859911
AllCCS	[M+Na]+	272.0	32859911
AllCCS	[M-H]-	239.3	32859911
AllCCS	[M+Na-2H]-	243.9	32859911
AllCCS	[M+HCOO]-	249.1	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.	8.01 minutes	32390414
Predicted by Siyang on May 30, 2022	20.8957 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.79 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	78.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4421.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	213.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	281.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	698.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1131.3 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	852.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	203.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2076.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	798.4 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	2402.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	616.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	564.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	219.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	302.6 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	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trilobalicin	CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1	4520.1	Standard polar	33892256
Trilobalicin	CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1	3918.4	Standard non polar	33892256
Trilobalicin	CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1	4546.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Trilobalicin,1TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)C2CCC(CCCCCC(O)CC3=CC(C)OC3=O)O2)O1	4763.4	Semi standard non polar	33892256
Trilobalicin,1TMS,isomer #2	CCCCCCCCCCC(O)C1CCC(C(CCC(O)C2CCC(CCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C)O1	4777.6	Semi standard non polar	33892256
Trilobalicin,1TMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C(O)CCC(O[Si](C)(C)C)C2CCC(CCCCCC(O)CC3=CC(C)OC3=O)O2)O1	4778.1	Semi standard non polar	33892256
Trilobalicin,1TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C(O)CCC(O)C2CCC(CCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4756.2	Semi standard non polar	33892256
Trilobalicin,2TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)C2CCC(CCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C)O1	4723.0	Semi standard non polar	33892256
Trilobalicin,2TMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O[Si](C)(C)C)C2CCC(CCCCCC(O)CC3=CC(C)OC3=O)O2)O1	4723.2	Semi standard non polar	33892256
Trilobalicin,2TMS,isomer #3	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)C2CCC(CCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4690.9	Semi standard non polar	33892256
Trilobalicin,2TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C(CCC(O[Si](C)(C)C)C2CCC(CCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C)O1	4728.9	Semi standard non polar	33892256
Trilobalicin,2TMS,isomer #5	CCCCCCCCCCC(O)C1CCC(C(CCC(O)C2CCC(CCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O[Si](C)(C)C)O1	4708.8	Semi standard non polar	33892256
Trilobalicin,2TMS,isomer #6	CCCCCCCCCCC(O)C1CCC(C(O)CCC(O[Si](C)(C)C)C2CCC(CCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4707.3	Semi standard non polar	33892256
Trilobalicin,3TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O[Si](C)(C)C)C2CCC(CCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C)O1	4658.0	Semi standard non polar	33892256
Trilobalicin,3TMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)C2CCC(CCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O[Si](C)(C)C)O1	4633.5	Semi standard non polar	33892256
Trilobalicin,3TMS,isomer #3	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O[Si](C)(C)C)C2CCC(CCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4620.4	Semi standard non polar	33892256
Trilobalicin,3TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C(CCC(O[Si](C)(C)C)C2CCC(CCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O[Si](C)(C)C)O1	4629.8	Semi standard non polar	33892256
Trilobalicin,4TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O[Si](C)(C)C)C2CCC(CCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O[Si](C)(C)C)O1	4543.7	Semi standard non polar	33892256
Trilobalicin,1TBDMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)C2CCC(CCCCCC(O)CC3=CC(C)OC3=O)O2)O1	4987.0	Semi standard non polar	33892256
Trilobalicin,1TBDMS,isomer #2	CCCCCCCCCCC(O)C1CCC(C(CCC(O)C2CCC(CCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C(C)(C)C)O1	4998.7	Semi standard non polar	33892256
Trilobalicin,1TBDMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C(O)CCC(O[Si](C)(C)C(C)(C)C)C2CCC(CCCCCC(O)CC3=CC(C)OC3=O)O2)O1	4996.3	Semi standard non polar	33892256
Trilobalicin,1TBDMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C(O)CCC(O)C2CCC(CCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4993.5	Semi standard non polar	33892256
Trilobalicin,2TBDMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCC(O)C2CCC(CCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C(C)(C)C)O1	5159.9	Semi standard non polar	33892256
Trilobalicin,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(CCCCCC(O)CC3=CC(C)OC3=O)O2)O1	5155.3	Semi standard non polar	33892256
Trilobalicin,2TBDMS,isomer #3	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)C2CCC(CCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5150.6	Semi standard non polar	33892256
Trilobalicin,2TBDMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C(CCC(O[Si](C)(C)C(C)(C)C)C2CCC(CCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C(C)(C)C)O1	5159.9	Semi standard non polar	33892256
Trilobalicin,2TBDMS,isomer #5	CCCCCCCCCCC(O)C1CCC(C(CCC(O)C2CCC(CCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O[Si](C)(C)C(C)(C)C)O1	5163.8	Semi standard non polar	33892256
Trilobalicin,2TBDMS,isomer #6	CCCCCCCCCCC(O)C1CCC(C(O)CCC(O[Si](C)(C)C(C)(C)C)C2CCC(CCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5159.5	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 - Trilobalicin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-0494540000-d49fcbe4eed288fc8b36	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (1 TMS) - 70eV, Positive	splash10-02g9-5097738000-1cbed89afacd6853aee6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trilobalicin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobalicin 10V, Positive-QTOF	splash10-01r6-0011193000-86112564b181fcddcf59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobalicin 20V, Positive-QTOF	splash10-0006-2963560000-1a2c375702d64e2370c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobalicin 40V, Positive-QTOF	splash10-0uml-5972320000-2fb4b7102c8e999909b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobalicin 10V, Negative-QTOF	splash10-0a4i-1101079000-0f0d5a48414a6dd101a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobalicin 20V, Negative-QTOF	splash10-0005-9221151000-04ceff96ced89dc158b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobalicin 40V, Negative-QTOF	splash10-03xr-3192220000-71576a5882375dc83198	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobalicin 10V, Positive-QTOF	splash10-004l-1010292000-2d14942a8db7bbbdef18	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobalicin 20V, Positive-QTOF	splash10-004l-2001191000-8a53ddd5a84667ac3e4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobalicin 40V, Positive-QTOF	splash10-0006-9301200000-004674577a466a8d3485	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobalicin 10V, Negative-QTOF	splash10-0a4i-2000109000-e9954e404b796368780c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobalicin 20V, Negative-QTOF	splash10-0aor-1637659000-9dbd4fdf8570d22f2247	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilobalicin 40V, Negative-QTOF	splash10-00or-8749721000-42314013550981e45e97	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008614

KNApSAcK ID

C00044361

Chemspider ID

8546999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10371554

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 Trilobalicin (HMDB0031926)

MOL for HMDB0031926 (Trilobalicin)

3D MOL for HMDB0031926 (Trilobalicin)

3D SDF for HMDB0031926 (Trilobalicin)

3D-SDF for HMDB0031926 (Trilobalicin)

PDB for HMDB0031926 (Trilobalicin)

3D PDB for HMDB0031926 (Trilobalicin)

SMILES for HMDB0031926 (Trilobalicin)

INCHI for HMDB0031926 (Trilobalicin)

Structure for HMDB0031926 (Trilobalicin)

3D Structure for HMDB0031926 (Trilobalicin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra