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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:48 UTC

Update Date

2022-03-07 02:53:14 UTC

HMDB ID

HMDB0032097

Secondary Accession Numbers

HMDB32097

Metabolite Identification

Common Name

2,4-cis-Trilobacinone

Description

2,4-cis-Trilobacinone, also known as bullatacinone or 2,4-trans-asimicinone, 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 2,4-cis-Trilobacinone.

Structure

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


  Mrv0541 02241210572D          

 44 46  0  0  0  0            999 V2000
   -5.1102   -0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7768   -2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206   -3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408   -2.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408   -0.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5248    0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837   -0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -4.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    1.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356    1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4065    1.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837    1.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    3.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065    3.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    3.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 36  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  2  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END

HMDB0032097
     RDKit          3D
2,4-cis-Trilobacinone
110112  0  0  0  0  0  0  0  0999 V2000
   12.2080    2.9402    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3196    1.8282    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1129    0.6054    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2831   -0.5172    2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2062   -0.9615    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4032   -2.0614    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3782   -2.7456    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2525   -2.0036    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735   -1.0908   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3912   -0.3160   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124   -1.0525   -1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -1.9534   -2.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0442    0.3127    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2758    1.9841   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905    2.9527   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186    4.1028   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1795   -0.3292   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7902   -1.6541    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2144   -1.2612    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9532   -1.7874   -1.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210572D          

 44 46  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0032097

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1CC(CC(C)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3

> <INCHI_KEY>
KGGVWMAPBXIMEM-UHFFFAOYSA-N

> <FORMULA>
C37H66O7

> <MOLECULAR_WEIGHT>
622.9157

> <EXACT_MASS>
622.480854466

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
78.08872223843731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(11-hydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-3-(2-oxopropyl)oxolan-2-one

> <ALOGPS_LOGP>
7.35

> <JCHEM_LOGP>
8.472050788999999

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.500804158429037

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.898978347148773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148665094183956

> <JCHEM_POLAR_SURFACE_AREA>
102.28999999999999

> <JCHEM_REFRACTIVITY>
174.5437

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(11-hydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-3-(2-oxopropyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032097
     RDKit          3D
2,4-cis-Trilobacinone
110112  0  0  0  0  0  0  0  0999 V2000
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   12.1129    0.6054    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2831   -0.5172    2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2062   -0.9615    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1679   -2.8443    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6586    1.6129    2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2131    2.4097    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7877    2.3149    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435    1.3727   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3097    0.4267    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411   -0.3161    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831   -0.4586   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8439   -2.3223   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2606   -2.1453    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2162   -0.8207    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8505   -3.1557    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1529   -2.8615   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2578   -1.5854    3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3840   -2.9286    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8509   -1.1554    2.4461 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
 18 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
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  2  0
 40 42  1  0
 20 43  1  0
 16 44  1  0
 44 13  1  0
 43 17  1  0
 42 33  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
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 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 35105  1  0
 36106  1  0
 36107  1  0
 38108  1  0
 38109  1  0
 38110  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      -9.539  -1.862   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.539  -3.405   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.783  -4.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.305  -5.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.765  -5.780   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.289  -4.315   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -8.289  -0.957   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.765   0.510   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.313   0.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.796  -0.957   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.858   1.757   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.858  -7.027   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.485  -8.436   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -8.485   3.166   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.523   2.526   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.189   1.757   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.855   2.526   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.521   1.757   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.186   2.526   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.148   1.757   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.482   2.526   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.816   1.757   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.151   2.526   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.485   1.757   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.819   2.526   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.523  -6.259   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.189  -7.027   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.855  -6.259   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.521  -7.027   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.186  -6.259   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.148  -7.027   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.482  -6.259   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.816  -7.027   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.151  -6.259   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.485  -7.027   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.225   1.888   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.264   3.030   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.495   4.372   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.979   4.055   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.796   2.863   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.128   5.778   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.225   7.030   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.858   8.436   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.691   6.876   0.000  0.00  0.00           O+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    2    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    1    9                                                       
CONECT   11    8   14   15                                                  
CONECT   12    5   13   26                                                  
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   36   39                                                  
CONECT   26   12   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   25   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39   41                                                  
CONECT   39   25   38                                                       
CONECT   40   37                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

COMPND    HMDB0032097
HETATM    1  C1  UNL     1      12.208   2.940   0.579  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.320   1.828   1.118  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.113   0.605   1.457  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.283  -0.517   2.010  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.206  -0.961   0.979  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.403  -2.061   1.550  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.378  -2.746   0.771  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.253  -2.004   0.146  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.573  -1.091  -0.972  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.391  -0.316  -1.474  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.212  -1.053  -1.961  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.505  -1.953  -2.994  1.00  0.00           O  
HETATM   13  C12 UNL     1       4.191  -1.528  -1.006  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.699  -0.418  -0.062  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.927   0.443  -1.019  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.418  -0.581  -2.022  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.907  -0.621  -1.888  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.415  -1.820  -2.674  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.418  -2.558  -1.676  1.00  0.00           C  
HETATM   20  C19 UNL     1      -0.610  -1.565  -0.562  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.862  -0.725  -0.840  1.00  0.00           C  
HETATM   22  O2  UNL     1      -1.673  -0.211  -2.136  1.00  0.00           O  
HETATM   23  C21 UNL     1      -2.044   0.313   0.201  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.261   1.209   0.060  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.276   1.984  -1.200  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.391   2.953  -1.421  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.519   4.103  -0.525  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.720   4.112   0.901  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.811   3.640   1.697  1.00  0.00           C  
HETATM   30  C28 UNL     1      -6.363   2.311   1.874  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.979   1.647   0.716  1.00  0.00           C  
HETATM   32  C30 UNL     1      -7.590   0.283   1.135  1.00  0.00           C  
HETATM   33  C31 UNL     1      -8.179  -0.329  -0.108  1.00  0.00           C  
HETATM   34  C32 UNL     1      -8.790  -1.654   0.272  1.00  0.00           C  
HETATM   35  C33 UNL     1     -10.214  -1.261   0.642  1.00  0.00           C  
HETATM   36  C34 UNL     1     -11.160  -2.414   0.595  1.00  0.00           C  
HETATM   37  C35 UNL     1     -12.516  -1.948   0.967  1.00  0.00           C  
HETATM   38  C36 UNL     1     -13.047  -1.941   2.359  1.00  0.00           C  
HETATM   39  O3  UNL     1     -13.253  -1.543   0.086  1.00  0.00           O  
HETATM   40  C37 UNL     1     -10.460  -0.218  -0.386  1.00  0.00           C  
HETATM   41  O4  UNL     1     -11.516   0.073  -0.987  1.00  0.00           O  
HETATM   42  O5  UNL     1      -9.249   0.431  -0.593  1.00  0.00           O  
HETATM   43  O6  UNL     1       0.551  -0.842  -0.584  1.00  0.00           O  
HETATM   44  O7  UNL     1       2.953  -1.787  -1.661  1.00  0.00           O  
HETATM   45  H1  UNL     1      12.864   2.617  -0.236  1.00  0.00           H  
HETATM   46  H2  UNL     1      11.518   3.775   0.284  1.00  0.00           H  
HETATM   47  H3  UNL     1      12.807   3.287   1.463  1.00  0.00           H  
HETATM   48  H4  UNL     1      10.763   2.240   1.977  1.00  0.00           H  
HETATM   49  H5  UNL     1      10.571   1.579   0.339  1.00  0.00           H  
HETATM   50  H6  UNL     1      12.601   0.229   0.513  1.00  0.00           H  
HETATM   51  H7  UNL     1      12.941   0.888   2.124  1.00  0.00           H  
HETATM   52  H8  UNL     1      10.777  -0.165   2.937  1.00  0.00           H  
HETATM   53  H9  UNL     1      11.906  -1.388   2.299  1.00  0.00           H  
HETATM   54  H10 UNL     1      10.718  -1.215   0.068  1.00  0.00           H  
HETATM   55  H11 UNL     1       9.543  -0.051   0.938  1.00  0.00           H  
HETATM   56  H12 UNL     1       8.984  -1.724   2.562  1.00  0.00           H  
HETATM   57  H13 UNL     1      10.168  -2.844   1.908  1.00  0.00           H  
HETATM   58  H14 UNL     1       7.879  -3.517   1.458  1.00  0.00           H  
HETATM   59  H15 UNL     1       8.837  -3.445  -0.011  1.00  0.00           H  
HETATM   60  H16 UNL     1       6.598  -1.569   0.926  1.00  0.00           H  
HETATM   61  H17 UNL     1       6.603  -2.841  -0.311  1.00  0.00           H  
HETATM   62  H18 UNL     1       7.879  -1.762  -1.887  1.00  0.00           H  
HETATM   63  H19 UNL     1       8.467  -0.474  -0.867  1.00  0.00           H  
HETATM   64  H20 UNL     1       6.040   0.430  -0.714  1.00  0.00           H  
HETATM   65  H21 UNL     1       6.778   0.377  -2.306  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.612  -0.191  -2.540  1.00  0.00           H  
HETATM   67  H23 UNL     1       6.205  -1.514  -3.554  1.00  0.00           H  
HETATM   68  H24 UNL     1       4.427  -2.371  -0.366  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.497   0.067   0.484  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.948  -0.918   0.602  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.544   1.170  -1.537  1.00  0.00           H  
HETATM   72  H28 UNL     1       2.083   0.969  -0.514  1.00  0.00           H  
HETATM   73  H29 UNL     1       2.708  -0.333  -3.072  1.00  0.00           H  
HETATM   74  H30 UNL     1       0.541   0.341  -2.315  1.00  0.00           H  
HETATM   75  H31 UNL     1       1.277  -2.469  -3.013  1.00  0.00           H  
HETATM   76  H32 UNL     1      -0.108  -1.538  -3.599  1.00  0.00           H  
HETATM   77  H33 UNL     1      -1.426  -2.712  -2.140  1.00  0.00           H  
HETATM   78  H34 UNL     1       0.013  -3.514  -1.323  1.00  0.00           H  
HETATM   79  H35 UNL     1      -0.786  -2.056   0.409  1.00  0.00           H  
HETATM   80  H36 UNL     1      -2.756  -1.373  -0.873  1.00  0.00           H  
HETATM   81  H37 UNL     1      -2.219  -0.743  -2.799  1.00  0.00           H  
HETATM   82  H38 UNL     1      -1.173   1.024   0.264  1.00  0.00           H  
HETATM   83  H39 UNL     1      -2.177  -0.192   1.202  1.00  0.00           H  
HETATM   84  H40 UNL     1      -3.287   1.804   0.990  1.00  0.00           H  
HETATM   85  H41 UNL     1      -4.194   0.555   0.149  1.00  0.00           H  
HETATM   86  H42 UNL     1      -2.322   2.570  -1.350  1.00  0.00           H  
HETATM   87  H43 UNL     1      -3.312   1.254  -2.064  1.00  0.00           H  
HETATM   88  H44 UNL     1      -4.151   3.420  -2.475  1.00  0.00           H  
HETATM   89  H45 UNL     1      -5.317   2.395  -1.678  1.00  0.00           H  
HETATM   90  H46 UNL     1      -5.287   4.854  -1.029  1.00  0.00           H  
HETATM   91  H47 UNL     1      -3.564   4.761  -0.773  1.00  0.00           H  
HETATM   92  H48 UNL     1      -4.719   5.307   1.135  1.00  0.00           H  
HETATM   93  H49 UNL     1      -3.717   3.935   1.473  1.00  0.00           H  
HETATM   94  H50 UNL     1      -6.715   4.374   1.437  1.00  0.00           H  
HETATM   95  H51 UNL     1      -5.619   4.102   2.777  1.00  0.00           H  
HETATM   96  H52 UNL     1      -5.659   1.613   2.438  1.00  0.00           H  
HETATM   97  H53 UNL     1      -7.213   2.410   2.655  1.00  0.00           H  
HETATM   98  H54 UNL     1      -7.788   2.315   0.325  1.00  0.00           H  
HETATM   99  H55 UNL     1      -6.344   1.373  -0.126  1.00  0.00           H  
HETATM  100  H56 UNL     1      -8.310   0.427   1.936  1.00  0.00           H  
HETATM  101  H57 UNL     1      -6.741  -0.316   1.503  1.00  0.00           H  
HETATM  102  H58 UNL     1      -7.383  -0.459  -0.886  1.00  0.00           H  
HETATM  103  H59 UNL     1      -8.844  -2.322  -0.635  1.00  0.00           H  
HETATM  104  H60 UNL     1      -8.261  -2.145   1.102  1.00  0.00           H  
HETATM  105  H61 UNL     1     -10.216  -0.821   1.674  1.00  0.00           H  
HETATM  106  H62 UNL     1     -10.850  -3.156   1.352  1.00  0.00           H  
HETATM  107  H63 UNL     1     -11.153  -2.861  -0.434  1.00  0.00           H  
HETATM  108  H64 UNL     1     -12.258  -1.585   3.081  1.00  0.00           H  
HETATM  109  H65 UNL     1     -13.384  -2.929   2.694  1.00  0.00           H  
HETATM  110  H66 UNL     1     -13.851  -1.155   2.446  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   13   66
CONECT   12   67
CONECT   13   14   44   68
CONECT   14   15   69   70
CONECT   15   16   71   72
CONECT   16   17   44   73
CONECT   17   18   43   74
CONECT   18   19   75   76
CONECT   19   20   77   78
CONECT   20   21   43   79
CONECT   21   22   23   80
CONECT   22   81
CONECT   23   24   82   83
CONECT   24   25   84   85
CONECT   25   26   86   87
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34   42  102
CONECT   34   35  103  104
CONECT   35   36   40  105
CONECT   36   37  106  107
CONECT   37   38   39   39
CONECT   38  108  109  110
CONECT   40   41   41   42
END

HMDB0032097
     RDKit          3D
2,4-cis-Trilobacinone
110112  0  0  0  0  0  0  0  0999 V2000
   12.2080    2.9402    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3196    1.8282    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1129    0.6054    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2831   -0.5172    2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2062   -0.9615    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4032   -2.0614    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3782   -2.7456    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2525   -2.0036    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735   -1.0908   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3912   -0.3160   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124   -1.0525   -1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -1.9534   -2.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -1.5284   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991   -0.4184   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    0.4432   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -0.5813   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -0.6207   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -1.8202   -2.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -2.5584   -1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -1.5646   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.7249   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -0.2115   -2.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    0.3127    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605    1.2089    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758    1.9841   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905    2.9527   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186    4.1028   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205    4.1117    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8111    3.6401    1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3630    2.3112    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9791    1.6475    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5900    0.2828    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1795   -0.3292   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7902   -1.6541    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2144   -1.2612    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1600   -2.4141    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5164   -1.9477    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0468   -1.9411    2.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2525   -1.5426    0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4602   -0.2184   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5158    0.0728   -0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2492    0.4315   -0.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511   -0.8418   -0.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -1.7874   -1.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8644    2.6168   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5178    3.7753    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8073    3.2870    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7631    2.2404    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706    1.5790    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    0.2287    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9411    0.8877    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7769   -0.1649    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056   -1.3881    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7177   -1.2147    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5433   -0.0507    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9839   -1.7237    2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1679   -2.8443    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8793   -3.5167    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8373   -3.4450   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978   -1.5693    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -2.8409   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8788   -1.7617   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665   -0.4739   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404    0.4297   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782    0.3769   -2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.1908   -2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -1.5141   -3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -2.3706   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965    0.0666    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -0.9184    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445    1.1705   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    0.9685   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -0.3328   -3.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    0.3408   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769   -2.4692   -3.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -1.5382   -3.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -2.7122   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -3.5142   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -2.0558    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -1.3728   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -0.7425   -2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    1.0240    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766   -0.1924    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875    1.8037    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943    0.5554    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223    2.5701   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    1.2542   -2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506    3.4196   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168    2.3947   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872    4.8537   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639    4.7614   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    5.3069    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174    3.9345    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7148    4.3743    1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191    4.1018    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6586    1.6129    2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2131    2.4097    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7877    2.3149    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435    1.3727   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3097    0.4267    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411   -0.3161    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831   -0.4586   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8439   -2.3223   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2606   -2.1453    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2162   -0.8207    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8505   -3.1557    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1529   -2.8615   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2578   -1.5854    3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3840   -2.9286    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8509   -1.1554    2.4461 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-cis-Asimicinone	HMDB
Bullatacinone	HMDB
2,4-trans-Asimicinone	HMDB
Asimicinone	HMDB
Rollinone	HMDB

Chemical Formula

C₃₇H₆₆O₇

Average Molecular Weight

622.9157

Monoisotopic Molecular Weight

622.480854466

IUPAC Name

5-(11-hydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-3-(2-oxopropyl)oxolan-2-one

Traditional Name

5-(11-hydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-3-(2-oxopropyl)oxolan-2-one

CAS Registry Number

189686-30-4

SMILES

CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1CC(CC(C)=O)C(=O)O1

InChI Identifier

InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3

InChI Key

KGGVWMAPBXIMEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB32097)

Food

Fruit

Tropical fruit

Custard apple (FooDB: FOOD00014)

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

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	0.00021 g/L	ALOGPS
logP	7.35	ALOGPS
logP	8.47	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	174.54 m³·mol⁻¹	ChemAxon
Polarizability	78.09 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]+	254.111	31661259
DarkChem	[M-H]-	249.375	31661259
DeepCCS	[M+H]+	253.016	30932474
DeepCCS	[M-H]-	250.658	30932474
DeepCCS	[M-2H]-	283.542	30932474
DeepCCS	[M+Na]+	259.109	30932474
AllCCS	[M+H]+	275.0	32859911
AllCCS	[M+H-H2O]+	274.0	32859911
AllCCS	[M+NH4]+	275.9	32859911
AllCCS	[M+Na]+	276.1	32859911
AllCCS	[M-H]-	241.2	32859911
AllCCS	[M+Na-2H]-	245.9	32859911
AllCCS	[M+HCOO]-	251.2	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.	8.96 minutes	32390414
Predicted by Siyang on May 30, 2022	30.0903 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.21 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	69.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4917.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	564.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	356.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	235.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	860.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1552.9 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	1106.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	156.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2819.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	892.7 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	2851.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	953.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	661.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	416.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	598.8 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	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-cis-Trilobacinone	CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1CC(CC(C)=O)C(=O)O1	4558.7	Standard polar	33892256
2,4-cis-Trilobacinone	CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1CC(CC(C)=O)C(=O)O1	4433.1	Standard non polar	33892256
2,4-cis-Trilobacinone	CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1CC(CC(C)=O)C(=O)O1	4591.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-cis-Trilobacinone,1TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCCCC3CC(CC(C)=O)C(=O)O3)O2)O1	4715.8	Semi standard non polar	33892256
2,4-cis-Trilobacinone,1TMS,isomer #2	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCCCCCCCCCC3CC(CC(C)=O)C(=O)O3)O[Si](C)(C)C)O2)O1	4715.8	Semi standard non polar	33892256
2,4-cis-Trilobacinone,1TMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCCCCCCCC3CC(C=C(C)O[Si](C)(C)C)C(=O)O3)O2)O1	4806.1	Semi standard non polar	33892256
2,4-cis-Trilobacinone,1TMS,isomer #4	C=C(CC1CC(CCCCCCCCCCC(O)C2CCC(C3CCC(C(O)CCCCCCCCCC)O3)O2)OC1=O)O[Si](C)(C)C	4781.9	Semi standard non polar	33892256
2,4-cis-Trilobacinone,2TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCCCCCCCCCC3CC(CC(C)=O)C(=O)O3)O[Si](C)(C)C)O2)O1	4624.7	Semi standard non polar	33892256
2,4-cis-Trilobacinone,2TMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCCCC3CC(C=C(C)O[Si](C)(C)C)C(=O)O3)O2)O1	4723.1	Semi standard non polar	33892256
2,4-cis-Trilobacinone,2TMS,isomer #3	C=C(CC1CC(CCCCCCCCCCC(O)C2CCC(C3CCC(C(CCCCCCCCCC)O[Si](C)(C)C)O3)O2)OC1=O)O[Si](C)(C)C	4702.6	Semi standard non polar	33892256
2,4-cis-Trilobacinone,2TMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCCCCCCCCCC3CC(C=C(C)O[Si](C)(C)C)C(=O)O3)O[Si](C)(C)C)O2)O1	4723.1	Semi standard non polar	33892256
2,4-cis-Trilobacinone,2TMS,isomer #5	C=C(CC1CC(CCCCCCCCCCC(O[Si](C)(C)C)C2CCC(C3CCC(C(O)CCCCCCCCCC)O3)O2)OC1=O)O[Si](C)(C)C	4702.7	Semi standard non polar	33892256
2,4-cis-Trilobacinone,3TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCCCCCCCCCC3CC(C=C(C)O[Si](C)(C)C)C(=O)O3)O[Si](C)(C)C)O2)O1	4637.6	Semi standard non polar	33892256
2,4-cis-Trilobacinone,3TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCCCCCCCCCC3CC(C=C(C)O[Si](C)(C)C)C(=O)O3)O[Si](C)(C)C)O2)O1	4568.8	Standard non polar	33892256
2,4-cis-Trilobacinone,3TMS,isomer #2	C=C(CC1CC(CCCCCCCCCCC(O[Si](C)(C)C)C2CCC(C3CCC(C(CCCCCCCCCC)O[Si](C)(C)C)O3)O2)OC1=O)O[Si](C)(C)C	4633.7	Semi standard non polar	33892256
2,4-cis-Trilobacinone,3TMS,isomer #2	C=C(CC1CC(CCCCCCCCCCC(O[Si](C)(C)C)C2CCC(C3CCC(C(CCCCCCCCCC)O[Si](C)(C)C)O3)O2)OC1=O)O[Si](C)(C)C	4486.0	Standard non polar	33892256
2,4-cis-Trilobacinone,1TBDMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCCCC3CC(CC(C)=O)C(=O)O3)O2)O1	4929.7	Semi standard non polar	33892256
2,4-cis-Trilobacinone,1TBDMS,isomer #2	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCCCCCCCCCC3CC(CC(C)=O)C(=O)O3)O[Si](C)(C)C(C)(C)C)O2)O1	4929.6	Semi standard non polar	33892256
2,4-cis-Trilobacinone,1TBDMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCCCCCCCC3CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O3)O2)O1	5015.2	Semi standard non polar	33892256
2,4-cis-Trilobacinone,1TBDMS,isomer #4	C=C(CC1CC(CCCCCCCCCCC(O)C2CCC(C3CCC(C(O)CCCCCCCCCC)O3)O2)OC1=O)O[Si](C)(C)C(C)(C)C	5004.3	Semi standard non polar	33892256
2,4-cis-Trilobacinone,2TBDMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(CCCCCCCCCCC3CC(CC(C)=O)C(=O)O3)O[Si](C)(C)C(C)(C)C)O2)O1	5091.2	Semi standard non polar	33892256
2,4-cis-Trilobacinone,2TBDMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCCCC3CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O3)O2)O1	5159.3	Semi standard non polar	33892256
2,4-cis-Trilobacinone,2TBDMS,isomer #3	C=C(CC1CC(CCCCCCCCCCC(O)C2CCC(C3CCC(C(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O3)O2)OC1=O)O[Si](C)(C)C(C)(C)C	5135.8	Semi standard non polar	33892256
2,4-cis-Trilobacinone,2TBDMS,isomer #4	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCCCCCCCCCC3CC(C=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O3)O[Si](C)(C)C(C)(C)C)O2)O1	5159.3	Semi standard non polar	33892256
2,4-cis-Trilobacinone,2TBDMS,isomer #5	C=C(CC1CC(CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C2CCC(C3CCC(C(O)CCCCCCCCCC)O3)O2)OC1=O)O[Si](C)(C)C(C)(C)C	5135.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-7689712000-546a3ea25b880d0157a7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (1 TMS) - 70eV, Positive	splash10-001l-4019212000-84636169c19b96448199	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-cis-Trilobacinone GC-MS ("2,4-cis-Trilobacinone,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - 2,4-cis-Trilobacinone 10V, Positive-QTOF	splash10-0ab9-0010049000-53763dfbc12a85dd8307	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-cis-Trilobacinone 20V, Positive-QTOF	splash10-000l-3921342000-b6c9ab926b44558efcdd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-cis-Trilobacinone 40V, Positive-QTOF	splash10-0lkl-9321100000-7f6a7bf75cdbc0cc50f7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-cis-Trilobacinone 10V, Negative-QTOF	splash10-00di-0000029000-0cac6d3b26abf7938366	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-cis-Trilobacinone 20V, Negative-QTOF	splash10-0zmi-2425259000-fc319d5c82a76b1b1cec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-cis-Trilobacinone 40V, Negative-QTOF	splash10-0a4i-9243110000-1744418f5a3dab3ccb86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-cis-Trilobacinone 10V, Negative-QTOF	splash10-00di-0000109000-1e8eebc773bb7bee8b8a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-cis-Trilobacinone 20V, Negative-QTOF	splash10-00di-4423409000-b0ee2ee5f34156100ee0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-cis-Trilobacinone 40V, Negative-QTOF	splash10-0a4i-9102210000-66da4424ca16d4429be1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-cis-Trilobacinone 10V, Positive-QTOF	splash10-0abi-0010279000-96fcb064f2116996aa04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-cis-Trilobacinone 20V, Positive-QTOF	splash10-05bu-5310395000-e26a5378ef5fa82b1ffe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-cis-Trilobacinone 40V, Positive-QTOF	splash10-0037-9300000000-5ba6490955c634d3b46b	2021-09-22	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

FDB010607

KNApSAcK ID

C00001302

Chemspider ID

115303

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130310

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 2,4-cis-Trilobacinone (HMDB0032097)

MOL for HMDB0032097 (2,4-cis-Trilobacinone)

3D MOL for HMDB0032097 (2,4-cis-Trilobacinone)

3D SDF for HMDB0032097 (2,4-cis-Trilobacinone)

3D-SDF for HMDB0032097 (2,4-cis-Trilobacinone)

PDB for HMDB0032097 (2,4-cis-Trilobacinone)

3D PDB for HMDB0032097 (2,4-cis-Trilobacinone)

SMILES for HMDB0032097 (2,4-cis-Trilobacinone)

INCHI for HMDB0032097 (2,4-cis-Trilobacinone)

Structure for HMDB0032097 (2,4-cis-Trilobacinone)

3D Structure for HMDB0032097 (2,4-cis-Trilobacinone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra