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Showing metabocard for Muricin F (HMDB0036972)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:12:50 UTC
Update Date2022-03-07 02:55:08 UTC
HMDB IDHMDB0036972
Secondary Accession Numbers
  • HMDB36972
Metabolite Identification
Common NameMuricin F
DescriptionMuricin F 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 Muricin F.
Structure
Data?1563862958
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036972 (Muricin F)


  Mrv0541 02241220252D          

 42 43  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0036972 (Muricin F)

HMDB0036972
     RDKit          3D
Muricin F
104105  0  0  0  0  0  0  0  0999 V2000
   11.5059    0.1203   -3.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37101  1  0
 38102  1  0
 38103  1  0
 38104  1  0
M  END
Download

3D SDF for HMDB0036972 (Muricin F)


  Mrv0541 02241220252D          

 42 43  0  0  0  0            999 V2000
   -6.0452    0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036972

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(O)C(O)C\C=C/CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O7/c1-3-4-20-31(37)32(38)21-16-13-17-22-33(39)34-24-23-30(42-34)19-15-12-10-8-6-5-7-9-11-14-18-29(36)26-28-25-27(2)41-35(28)40/h13,16,25,27,29-34,36-39H,3-12,14-15,17-24,26H2,1-2H3/b16-13-

> <INCHI_KEY>
DMJPRIIHIZGOBN-SSZFMOIBSA-N

> <FORMULA>
C35H62O7

> <MOLECULAR_WEIGHT>
594.8626

> <EXACT_MASS>
594.449554338

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
73.74762073656649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-hydroxy-14-{5-[(4Z)-1,7,8-trihydroxydodec-4-en-1-yl]oxolan-2-yl}tetradecyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
7.344332981333334

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.24111565805595

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.672317888236115

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174217

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
170.45980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxy-14-{5-[(4Z)-1,7,8-trihydroxydodec-4-en-1-yl]oxolan-2-yl}tetradecyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036972 (Muricin F)

HMDB0036972
     RDKit          3D
Muricin F
104105  0  0  0  0  0  0  0  0999 V2000
   11.5059    0.1203   -3.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7542    0.2205   -1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0984   -1.0616   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1686   -2.1943   -1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8197   -2.0896   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361   -3.3970   -0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -1.1826   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418   -1.4483   -2.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0
 22 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
 19 42  1  0
 42 16  1  0
 40 35  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  6 53  1  0
  7 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 33 97  1  0
 34 98  1  0
 34 99  1  0
 36100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 38104  1  0
M  END
Download

PDB for HMDB0036972 (Muricin F)

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     -11.284   0.862   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.284  -0.679   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.820  -1.155   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.918   0.091   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.820   1.332   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.820   2.871   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.487   3.641   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.153   2.871   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.820   3.641   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.487   2.871   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.153   3.641   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.820   2.871   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.487   3.641   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.847   2.871   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.180   3.641   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.513   2.871   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.846   3.641   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.180   2.871   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.513   3.641   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.847   2.871   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.820  -2.694   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.487  -3.464   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.153  -2.694   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.894  -2.694   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.561  -3.464   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.227  -2.694   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.106  -3.464   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.439  -2.694   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.773  -3.464   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.106  -2.694   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -11.156  -3.464   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.013   1.332   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.521   1.024   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.284   2.360   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.247   3.498   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.562   5.006   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.153  -0.382   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.180   1.332   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.227  -1.155   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.818  -3.464   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.276  -3.464   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.561  -5.006   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   38                                                  
CONECT   19   18   20                                                       
CONECT   20   19   32   35                                                  
CONECT   21    3   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   40                                                       
CONECT   24   25   41                                                       
CONECT   25   24   26   42                                                  
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   21                                                            
CONECT   32   20   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   20   34   36                                                  
CONECT   36   35                                                            
CONECT   37   33                                                            
CONECT   38   18                                                            
CONECT   39   26                                                            
CONECT   40   23   41                                                       
CONECT   41   24   40                                                       
CONECT   42   25                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END
Download

3D PDB for HMDB0036972 (Muricin F)

COMPND    HMDB0036972
HETATM    1  C1  UNL     1      11.506   0.120  -3.330  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.754   0.221  -1.864  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.098  -1.062  -1.206  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.169  -2.194  -1.264  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.820  -2.090  -0.671  1.00  0.00           C  
HETATM    6  O1  UNL     1       9.236  -3.397  -0.890  1.00  0.00           O  
HETATM    7  C6  UNL     1       8.843  -1.183  -1.376  1.00  0.00           C  
HETATM    8  O2  UNL     1       8.742  -1.448  -2.730  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.417  -1.441  -0.813  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.352  -1.164   0.632  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.541  -0.236   1.117  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.646   0.595   0.290  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.190   0.376   0.713  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.012   0.775   2.138  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.347   2.130   2.280  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.593   0.530   2.623  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.467   0.930   4.079  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.013   2.361   3.926  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.137   2.259   2.681  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.144   3.548   1.924  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.334   3.556   0.706  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.120   3.454   0.697  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.847   2.304   1.271  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.344   2.566   0.963  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.156   1.451   1.547  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.780   0.125   0.986  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.554  -1.019   1.494  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.997  -1.118   1.392  1.00  0.00           C  
HETATM   29  C26 UNL     1      -6.729  -1.134   0.115  1.00  0.00           C  
HETATM   30  C27 UNL     1      -6.605   0.133  -0.658  1.00  0.00           C  
HETATM   31  C28 UNL     1      -7.252   0.176  -1.996  1.00  0.00           C  
HETATM   32  C29 UNL     1      -8.688  -0.048  -2.146  1.00  0.00           C  
HETATM   33  O4  UNL     1      -9.435   0.842  -1.392  1.00  0.00           O  
HETATM   34  C30 UNL     1      -9.250  -1.411  -2.119  1.00  0.00           C  
HETATM   35  C31 UNL     1     -10.739  -1.300  -2.301  1.00  0.00           C  
HETATM   36  C32 UNL     1     -11.612  -1.718  -1.414  1.00  0.00           C  
HETATM   37  C33 UNL     1     -12.987  -1.483  -1.854  1.00  0.00           C  
HETATM   38  C34 UNL     1     -13.804  -2.761  -1.879  1.00  0.00           C  
HETATM   39  O5  UNL     1     -12.855  -0.887  -3.123  1.00  0.00           O  
HETATM   40  C35 UNL     1     -11.499  -0.758  -3.414  1.00  0.00           C  
HETATM   41  O6  UNL     1     -10.960  -0.271  -4.438  1.00  0.00           O  
HETATM   42  O7  UNL     1       1.697   1.255   1.902  1.00  0.00           O  
HETATM   43  H1  UNL     1      11.518  -0.933  -3.681  1.00  0.00           H  
HETATM   44  H2  UNL     1      10.553   0.634  -3.653  1.00  0.00           H  
HETATM   45  H3  UNL     1      12.309   0.633  -3.887  1.00  0.00           H  
HETATM   46  H4  UNL     1      11.031   0.866  -1.367  1.00  0.00           H  
HETATM   47  H5  UNL     1      12.725   0.849  -1.779  1.00  0.00           H  
HETATM   48  H6  UNL     1      13.162  -1.372  -1.475  1.00  0.00           H  
HETATM   49  H7  UNL     1      12.229  -0.813  -0.094  1.00  0.00           H  
HETATM   50  H8  UNL     1      11.051  -2.618  -2.304  1.00  0.00           H  
HETATM   51  H9  UNL     1      11.676  -3.062  -0.725  1.00  0.00           H  
HETATM   52  H10 UNL     1       9.774  -1.915   0.402  1.00  0.00           H  
HETATM   53  H11 UNL     1       9.923  -4.046  -0.620  1.00  0.00           H  
HETATM   54  H12 UNL     1       9.025  -0.130  -1.197  1.00  0.00           H  
HETATM   55  H13 UNL     1       9.131  -2.312  -3.001  1.00  0.00           H  
HETATM   56  H14 UNL     1       7.298  -2.574  -0.904  1.00  0.00           H  
HETATM   57  H15 UNL     1       6.646  -1.031  -1.440  1.00  0.00           H  
HETATM   58  H16 UNL     1       7.988  -1.740   1.348  1.00  0.00           H  
HETATM   59  H17 UNL     1       6.561  -0.092   2.223  1.00  0.00           H  
HETATM   60  H18 UNL     1       5.851   1.676   0.549  1.00  0.00           H  
HETATM   61  H19 UNL     1       5.770   0.532  -0.780  1.00  0.00           H  
HETATM   62  H20 UNL     1       4.006  -0.719   0.601  1.00  0.00           H  
HETATM   63  H21 UNL     1       3.536   0.956   0.033  1.00  0.00           H  
HETATM   64  H22 UNL     1       4.663   0.194   2.799  1.00  0.00           H  
HETATM   65  H23 UNL     1       4.317   2.635   1.444  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.392  -0.554   2.550  1.00  0.00           H  
HETATM   67  H25 UNL     1       3.411   0.836   4.645  1.00  0.00           H  
HETATM   68  H26 UNL     1       1.624   0.368   4.522  1.00  0.00           H  
HETATM   69  H27 UNL     1       2.814   3.078   3.741  1.00  0.00           H  
HETATM   70  H28 UNL     1       1.423   2.705   4.804  1.00  0.00           H  
HETATM   71  H29 UNL     1       0.173   1.914   3.037  1.00  0.00           H  
HETATM   72  H30 UNL     1       0.926   4.423   2.608  1.00  0.00           H  
HETATM   73  H31 UNL     1       2.229   3.758   1.637  1.00  0.00           H  
HETATM   74  H32 UNL     1       0.578   4.535   0.138  1.00  0.00           H  
HETATM   75  H33 UNL     1       0.785   2.800  -0.036  1.00  0.00           H  
HETATM   76  H34 UNL     1      -1.438   3.488  -0.410  1.00  0.00           H  
HETATM   77  H35 UNL     1      -1.591   4.449   1.050  1.00  0.00           H  
HETATM   78  H36 UNL     1      -1.856   2.231   2.380  1.00  0.00           H  
HETATM   79  H37 UNL     1      -1.522   1.384   0.808  1.00  0.00           H  
HETATM   80  H38 UNL     1      -3.659   3.522   1.393  1.00  0.00           H  
HETATM   81  H39 UNL     1      -3.452   2.520  -0.145  1.00  0.00           H  
HETATM   82  H40 UNL     1      -3.948   1.469   2.658  1.00  0.00           H  
HETATM   83  H41 UNL     1      -5.244   1.669   1.476  1.00  0.00           H  
HETATM   84  H42 UNL     1      -3.508   0.180  -0.058  1.00  0.00           H  
HETATM   85  H43 UNL     1      -2.715  -0.053   1.470  1.00  0.00           H  
HETATM   86  H44 UNL     1      -4.308  -1.085   2.618  1.00  0.00           H  
HETATM   87  H45 UNL     1      -4.064  -1.992   1.137  1.00  0.00           H  
HETATM   88  H46 UNL     1      -6.470  -0.355   2.092  1.00  0.00           H  
HETATM   89  H47 UNL     1      -6.295  -2.093   1.928  1.00  0.00           H  
HETATM   90  H48 UNL     1      -6.588  -2.043  -0.496  1.00  0.00           H  
HETATM   91  H49 UNL     1      -7.855  -1.188   0.373  1.00  0.00           H  
HETATM   92  H50 UNL     1      -6.998   1.013  -0.022  1.00  0.00           H  
HETATM   93  H51 UNL     1      -5.535   0.400  -0.765  1.00  0.00           H  
HETATM   94  H52 UNL     1      -7.037   1.225  -2.397  1.00  0.00           H  
HETATM   95  H53 UNL     1      -6.629  -0.454  -2.709  1.00  0.00           H  
HETATM   96  H54 UNL     1      -8.877   0.270  -3.282  1.00  0.00           H  
HETATM   97  H55 UNL     1      -9.546   0.494  -0.478  1.00  0.00           H  
HETATM   98  H56 UNL     1      -8.944  -2.000  -3.061  1.00  0.00           H  
HETATM   99  H57 UNL     1      -9.080  -2.028  -1.243  1.00  0.00           H  
HETATM  100  H58 UNL     1     -11.383  -2.192  -0.446  1.00  0.00           H  
HETATM  101  H59 UNL     1     -13.435  -0.759  -1.129  1.00  0.00           H  
HETATM  102  H60 UNL     1     -14.145  -2.925  -0.817  1.00  0.00           H  
HETATM  103  H61 UNL     1     -14.680  -2.712  -2.524  1.00  0.00           H  
HETATM  104  H62 UNL     1     -13.141  -3.629  -2.135  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6    7   52
CONECT    6   53
CONECT    7    8    9   54
CONECT    8   55
CONECT    9   10   56   57
CONECT   10   11   11   58
CONECT   11   12   59
CONECT   12   13   60   61
CONECT   13   14   62   63
CONECT   14   15   16   64
CONECT   15   65
CONECT   16   17   42   66
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20   42   71
CONECT   20   21   72   73
CONECT   21   22   74   75
CONECT   22   23   76   77
CONECT   23   24   78   79
CONECT   24   25   80   81
CONECT   25   26   82   83
CONECT   26   27   84   85
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   90   91
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   33   34   96
CONECT   33   97
CONECT   34   35   98   99
CONECT   35   36   36   40
CONECT   36   37  100
CONECT   37   38   39  101
CONECT   38  102  103  104
CONECT   39   40
CONECT   40   41   41
END
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SMILES for HMDB0036972 (Muricin F)

CCCCC(O)C(O)C\C=C/CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1
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INCHI for HMDB0036972 (Muricin F)

InChI=1S/C35H62O7/c1-3-4-20-31(37)32(38)21-16-13-17-22-33(39)34-24-23-30(42-34)19-15-12-10-8-6-5-7-9-11-14-18-29(36)26-28-25-27(2)41-35(28)40/h13,16,25,27,29-34,36-39H,3-12,14-15,17-24,26H2,1-2H3/b16-13-
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC35H62O7
Average Molecular Weight594.8626
Monoisotopic Molecular Weight594.449554338
IUPAC Name3-(2-hydroxy-14-{5-[(4Z)-1,7,8-trihydroxydodec-4-en-1-yl]oxolan-2-yl}tetradecyl)-5-methyl-2,5-dihydrofuran-2-one
Traditional Name3-(2-hydroxy-14-{5-[(4Z)-1,7,8-trihydroxydodec-4-en-1-yl]oxolan-2-yl}tetradecyl)-5-methyl-5H-furan-2-one
CAS Registry NumberNot Available
SMILES
CCCCC(O)C(O)C\C=C/CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1
InChI Identifier
InChI=1S/C35H62O7/c1-3-4-20-31(37)32(38)21-16-13-17-22-33(39)34-24-23-30(42-34)19-15-12-10-8-6-5-7-9-11-14-18-29(36)26-28-25-27(2)41-35(28)40/h13,16,25,27,29-34,36-39H,3-12,14-15,17-24,26H2,1-2H3/b16-13-
InChI KeyDMJPRIIHIZGOBN-SSZFMOIBSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentAnnonaceous acetogenins
Alternative Parents
Substituents
  • Annonaceae acetogenin skeleton
  • Long chain fatty alcohol
  • 2-furanone
  • Dihydrofuran
  • Tetrahydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Polyol
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0015 g/LALOGPS
logP6.49ALOGPS
logP7.34ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)13.67ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity170.46 m³·mol⁻¹ChemAxon
Polarizability73.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+248.5731661259
DarkChem[M-H]-239.37831661259
DeepCCS[M+H]+246.23430932474
DeepCCS[M-H]-243.87630932474
DeepCCS[M-2H]-277.22530932474
DeepCCS[M+Na]+252.45330932474
AllCCS[M+H]+262.032859911
AllCCS[M+H-H2O]+260.832859911
AllCCS[M+NH4]+263.132859911
AllCCS[M+Na]+263.432859911
AllCCS[M-H]-245.732859911
AllCCS[M+Na-2H]-251.032859911
AllCCS[M+HCOO]-257.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Muricin FCCCCC(O)C(O)C\C=C/CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O14468.8Standard polar33892256
Muricin FCCCCC(O)C(O)C\C=C/CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O13533.0Standard non polar33892256
Muricin FCCCCC(O)C(O)C\C=C/CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O14518.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Muricin F,1TMS,isomer #1CCCCC(O[Si](C)(C)C)C(O)C/C=C\CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O14659.6Semi standard non polar33892256
Muricin F,1TMS,isomer #2CCCCC(O)C(C/C=C\CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C4670.5Semi standard non polar33892256
Muricin F,1TMS,isomer #3CCCCC(O)C(O)C/C=C\CCC(O[Si](C)(C)C)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O14648.3Semi standard non polar33892256
Muricin F,1TMS,isomer #4CCCCC(O)C(O)C/C=C\CCC(O)C1CCC(CCCCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O14657.6Semi standard non polar33892256
Muricin F,2TMS,isomer #1CCCCC(O[Si](C)(C)C)C(C/C=C\CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C4602.1Semi standard non polar33892256
Muricin F,2TMS,isomer #2CCCCC(O[Si](C)(C)C)C(O)C/C=C\CCC(O[Si](C)(C)C)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O14588.8Semi standard non polar33892256
Muricin F,2TMS,isomer #3CCCCC(O[Si](C)(C)C)C(O)C/C=C\CCC(O)C1CCC(CCCCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O14591.0Semi standard non polar33892256
Muricin F,2TMS,isomer #4CCCCC(O)C(C/C=C\CCC(O[Si](C)(C)C)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C4603.4Semi standard non polar33892256
Muricin F,2TMS,isomer #5CCCCC(O)C(C/C=C\CCC(O)C1CCC(CCCCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C4607.0Semi standard non polar33892256
Muricin F,2TMS,isomer #6CCCCC(O)C(O)C/C=C\CCC(O[Si](C)(C)C)C1CCC(CCCCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O14601.0Semi standard non polar33892256
Muricin F,3TMS,isomer #1CCCCC(O[Si](C)(C)C)C(C/C=C\CCC(O[Si](C)(C)C)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C4536.0Semi standard non polar33892256
Muricin F,3TMS,isomer #2CCCCC(O[Si](C)(C)C)C(C/C=C\CCC(O)C1CCC(CCCCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C4508.5Semi standard non polar33892256
Muricin F,3TMS,isomer #3CCCCC(O[Si](C)(C)C)C(O)C/C=C\CCC(O[Si](C)(C)C)C1CCC(CCCCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O14482.0Semi standard non polar33892256
Muricin F,3TMS,isomer #4CCCCC(O)C(C/C=C\CCC(O[Si](C)(C)C)C1CCC(CCCCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C4497.6Semi standard non polar33892256
Muricin F,4TMS,isomer #1CCCCC(O[Si](C)(C)C)C(C/C=C\CCC(O[Si](C)(C)C)C1CCC(CCCCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C4419.9Semi standard non polar33892256
Muricin F,1TBDMS,isomer #1CCCCC(O[Si](C)(C)C(C)(C)C)C(O)C/C=C\CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O14869.1Semi standard non polar33892256
Muricin F,1TBDMS,isomer #2CCCCC(O)C(C/C=C\CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C4881.1Semi standard non polar33892256
Muricin F,1TBDMS,isomer #3CCCCC(O)C(O)C/C=C\CCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O14866.8Semi standard non polar33892256
Muricin F,1TBDMS,isomer #4CCCCC(O)C(O)C/C=C\CCC(O)C1CCC(CCCCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O14881.4Semi standard non polar33892256
Muricin F,2TBDMS,isomer #1CCCCC(O[Si](C)(C)C(C)(C)C)C(C/C=C\CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C5018.6Semi standard non polar33892256
Muricin F,2TBDMS,isomer #2CCCCC(O[Si](C)(C)C(C)(C)C)C(O)C/C=C\CCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O15012.3Semi standard non polar33892256
Muricin F,2TBDMS,isomer #3CCCCC(O[Si](C)(C)C(C)(C)C)C(O)C/C=C\CCC(O)C1CCC(CCCCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15035.5Semi standard non polar33892256
Muricin F,2TBDMS,isomer #4CCCCC(O)C(C/C=C\CCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C5030.2Semi standard non polar33892256
Muricin F,2TBDMS,isomer #5CCCCC(O)C(C/C=C\CCC(O)C1CCC(CCCCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C5053.0Semi standard non polar33892256
Muricin F,2TBDMS,isomer #6CCCCC(O)C(O)C/C=C\CCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCCCCCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15047.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8624390000-14408e3cbfa2ff1dab152017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (1 TMS) - 70eV, Positivesplash10-0a6r-4449127000-d0f510e071edadaf47e12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS ("Muricin F,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TMS_4_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Muricin F GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Muricin F 10V, Positive-QTOFsplash10-056s-1000090000-df082f66556b8a1a0dfc2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Muricin F 20V, Positive-QTOFsplash10-0aor-9301630000-e779743c9cab2e0a39622016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Muricin F 40V, Positive-QTOFsplash10-066u-9003210000-d5a5fca848ce356daf532016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Muricin F 10V, Negative-QTOFsplash10-0006-1000090000-ed8771f76c73a956f14a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Muricin F 20V, Negative-QTOFsplash10-0002-9100140000-b43fce7df8343fcd66e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Muricin F 40V, Negative-QTOFsplash10-07vr-9506740000-250042f704614043a5b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Muricin F 10V, Positive-QTOFsplash10-0a4i-1100490000-125413dd20f05961b1a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Muricin F 20V, Positive-QTOFsplash10-0a4i-3100490000-8d7785e914bff1efe0ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Muricin F 40V, Positive-QTOFsplash10-015l-9334410000-6cbb91d3a379e3b9fbb82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Muricin F 10V, Negative-QTOFsplash10-0006-2101090000-d9723c1690b4fff2dbce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Muricin F 20V, Negative-QTOFsplash10-06vl-2302490000-6c82e3a5ab29b1400cd82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Muricin F 40V, Negative-QTOFsplash10-01r5-9303230000-b8d66d0ae9bdda26f7a62021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015943
KNApSAcK IDC00046178
Chemspider ID35014332
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752120
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.