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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:49 UTC

Update Date

2022-03-07 02:52:57 UTC

HMDB ID

HMDB0031391

Secondary Accession Numbers

HMDB31391

Metabolite Identification

Common Name

Mucocin

Description

Mucocin 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 Mucocin.

Structure

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


  Mrv0541 05061305552D          

 45 47  0  0  0  0            999 V2000
   28.4249  -13.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846   -8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6044  -13.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1195  -12.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2990  -12.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8141  -12.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9936  -12.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5087  -11.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9976   -8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2832   -7.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7121   -7.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6882  -11.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5687   -8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4266   -8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2033  -10.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8542   -7.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1410   -7.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3828  -11.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2871   -9.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2335   -9.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8979  -10.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0539   -9.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377   -9.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -9.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6092   -8.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0774  -10.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
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 44 30  1  0  0  0  0
 44 35  1  0  0  0  0
 45 34  1  0  0  0  0
 45 36  1  0  0  0  0
M  END

HMDB0031391
     RDKit          3D
Mucocin
111113  0  0  0  0  0  0  0  0999 V2000
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   -9.3570    1.6909    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305552D          

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M  END
> <DATABASE_ID>
HMDB0031391

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC1OC(CCC1O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1

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

> <INCHI_KEY>
PIKSSLVYUFERQJ-UHFFFAOYSA-N

> <FORMULA>
C37H66O8

> <MOLECULAR_WEIGHT>
638.9151

> <EXACT_MASS>
638.475769088

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
77.36073553189598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(9-{5-[4-(6-decyl-5-hydroxyoxan-2-yl)-1,4-dihydroxybutyl]oxolan-2-yl}-2-hydroxynonyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
7.295473406333334

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.13828514303961

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.68649231614048

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174243

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
178.06609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(9-{5-[4-(6-decyl-5-hydroxyoxan-2-yl)-1,4-dihydroxybutyl]oxolan-2-yl}-2-hydroxynonyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031391
     RDKit          3D
Mucocin
111113  0  0  0  0  0  0  0  0999 V2000
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    7.7849   -2.2528   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4683   -3.8530    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7763   -3.9659   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6021   -2.8696   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3981   -1.7955   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4883   -0.9315    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4566   -2.2006    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5845    1.3811    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1236    1.9804    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9001    1.8173    3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0026    3.1805    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1373    1.8227    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -1.0226   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -0.4648   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    1.8089   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    1.0467   -3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676    1.3191   -2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482    3.0338   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
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 17 18  1  0
 18 19  1  0
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 31 33  1  0
 33 34  1  0
 34 35  2  0
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 38 39  1  0
 39 40  2  0
 23 41  1  0
 13 42  1  0
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  1 46  1  0
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  6 57  1  0
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 44110  1  0
 45111  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      53.060 -24.726   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.291 -16.047   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      51.528 -24.887   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      50.623 -23.641   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      49.091 -23.802   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      48.186 -22.556   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.655 -22.718   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      45.750 -21.472   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.262 -15.690   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.929 -14.920   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.596 -14.920   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.218 -21.633   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.595 -15.690   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.930 -15.690   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.313 -20.387   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.261 -14.920   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.263 -14.920   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.781 -20.548   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.758 -17.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.471 -17.293   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.003 -17.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.597 -16.649   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.264 -17.542   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.066 -16.810   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.853 -15.064   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.594 -14.920   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.823 -16.208   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.260 -15.690   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.927 -15.690   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.597 -15.690   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.566 -16.047   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.908 -18.378   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      41.503 -17.895   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.876 -19.302   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.034 -16.208   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.439 -18.217   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.099 -17.221   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.927 -17.230   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      34.192 -14.640   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      36.281 -19.785   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      43.034 -17.734   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      17.244 -18.252   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.593 -17.542   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      31.004 -15.064   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      39.344 -19.463   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   27                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12                                                       
CONECT    9   10   11                                                       
CONECT   10    9   13                                                       
CONECT   11    9   14                                                       
CONECT   12    8   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   29                                                       
CONECT   17   14   30                                                       
CONECT   18   15   34                                                       
CONECT   19   23   30                                                       
CONECT   20   21   31                                                       
CONECT   21   20   32                                                       
CONECT   22   24   33                                                       
CONECT   23   19   35                                                       
CONECT   24   22   36                                                       
CONECT   25   27   28                                                       
CONECT   26   28   29                                                       
CONECT   27    2   25   43                                                  
CONECT   28   25   26   37                                                  
CONECT   29   16   26   38                                                  
CONECT   30   17   19   44                                                  
CONECT   31   20   35   39                                                  
CONECT   32   21   36   40                                                  
CONECT   33   22   34   41                                                  
CONECT   34   18   33   45                                                  
CONECT   35   23   31   44                                                  
CONECT   36   24   32   45                                                  
CONECT   37   28   42   43                                                  
CONECT   38   29                                                            
CONECT   39   31                                                            
CONECT   40   32                                                            
CONECT   41   33                                                            
CONECT   42   37                                                            
CONECT   43   27   37                                                       
CONECT   44   30   35                                                       
CONECT   45   34   36                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

COMPND    HMDB0031391
HETATM    1  C1  UNL     1     -12.874  -1.344   2.327  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.839  -2.402   2.176  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.551  -1.972   1.615  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.467  -1.426   0.257  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.077  -0.162  -0.140  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.702   1.111   0.452  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.357   1.691   0.439  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.656   1.988  -0.827  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.192   0.843  -1.669  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.162   0.052  -0.949  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.868   0.784  -0.617  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.115  -0.142   0.049  1.00  0.00           O  
HETATM   13  C12 UNL     1      -3.769  -0.128  -0.066  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.038   0.995   0.587  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.364   0.954   1.957  1.00  0.00           O  
HETATM   16  C14 UNL     1      -1.522   0.656   0.481  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.768   1.752   1.119  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.712   1.614   1.211  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.110   2.849   1.847  1.00  0.00           O  
HETATM   20  C17 UNL     1       1.470   1.588  -0.088  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.358   0.239  -0.744  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.714  -0.387  -0.465  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.587   0.849  -0.403  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.883   0.593   0.292  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.723  -0.502  -0.363  1.00  0.00           C  
HETATM   26  C23 UNL     1       6.114  -0.210  -1.758  1.00  0.00           C  
HETATM   27  C24 UNL     1       6.826  -1.213  -2.551  1.00  0.00           C  
HETATM   28  C25 UNL     1       8.113  -1.800  -2.147  1.00  0.00           C  
HETATM   29  C26 UNL     1       8.178  -2.647  -0.938  1.00  0.00           C  
HETATM   30  C27 UNL     1       9.551  -3.213  -0.702  1.00  0.00           C  
HETATM   31  C28 UNL     1      10.661  -2.263  -0.478  1.00  0.00           C  
HETATM   32  O4  UNL     1      10.948  -1.379  -1.486  1.00  0.00           O  
HETATM   33  C29 UNL     1      10.427  -1.486   0.821  1.00  0.00           C  
HETATM   34  C30 UNL     1      11.574  -0.547   1.017  1.00  0.00           C  
HETATM   35  C31 UNL     1      11.463   0.761   1.093  1.00  0.00           C  
HETATM   36  C32 UNL     1      12.835   1.352   1.292  1.00  0.00           C  
HETATM   37  C33 UNL     1      12.924   2.092   2.607  1.00  0.00           C  
HETATM   38  O5  UNL     1      13.711   0.245   1.322  1.00  0.00           O  
HETATM   39  C34 UNL     1      12.982  -0.911   1.158  1.00  0.00           C  
HETATM   40  O6  UNL     1      13.424  -2.064   1.132  1.00  0.00           O  
HETATM   41  O7  UNL     1       2.810   1.795   0.248  1.00  0.00           O  
HETATM   42  C35 UNL     1      -3.461  -0.263  -1.550  1.00  0.00           C  
HETATM   43  C36 UNL     1      -3.857   1.064  -2.145  1.00  0.00           C  
HETATM   44  C37 UNL     1      -5.245   1.482  -1.762  1.00  0.00           C  
HETATM   45  O8  UNL     1      -5.169   2.872  -1.496  1.00  0.00           O  
HETATM   46  H1  UNL     1     -13.635  -1.383   1.507  1.00  0.00           H  
HETATM   47  H2  UNL     1     -13.479  -1.500   3.277  1.00  0.00           H  
HETATM   48  H3  UNL     1     -12.468  -0.332   2.451  1.00  0.00           H  
HETATM   49  H4  UNL     1     -11.673  -2.814   3.228  1.00  0.00           H  
HETATM   50  H5  UNL     1     -12.278  -3.291   1.623  1.00  0.00           H  
HETATM   51  H6  UNL     1      -9.880  -2.902   1.622  1.00  0.00           H  
HETATM   52  H7  UNL     1     -10.045  -1.314   2.385  1.00  0.00           H  
HETATM   53  H8  UNL     1      -9.430  -1.576  -0.199  1.00  0.00           H  
HETATM   54  H9  UNL     1     -11.035  -2.226  -0.394  1.00  0.00           H  
HETATM   55  H10 UNL     1     -11.134  -0.144  -1.268  1.00  0.00           H  
HETATM   56  H11 UNL     1     -12.214  -0.282   0.092  1.00  0.00           H  
HETATM   57  H12 UNL     1     -11.360   1.900  -0.116  1.00  0.00           H  
HETATM   58  H13 UNL     1     -11.174   1.253   1.494  1.00  0.00           H  
HETATM   59  H14 UNL     1      -8.661   1.146   1.151  1.00  0.00           H  
HETATM   60  H15 UNL     1      -9.441   2.705   0.974  1.00  0.00           H  
HETATM   61  H16 UNL     1      -9.290   2.692  -1.447  1.00  0.00           H  
HETATM   62  H17 UNL     1      -7.719   2.565  -0.552  1.00  0.00           H  
HETATM   63  H18 UNL     1      -7.827   1.294  -2.623  1.00  0.00           H  
HETATM   64  H19 UNL     1      -9.053   0.227  -1.970  1.00  0.00           H  
HETATM   65  H20 UNL     1      -7.581  -0.278   0.045  1.00  0.00           H  
HETATM   66  H21 UNL     1      -6.940  -0.870  -1.512  1.00  0.00           H  
HETATM   67  H22 UNL     1      -6.151   1.555   0.162  1.00  0.00           H  
HETATM   68  H23 UNL     1      -3.386  -1.078   0.393  1.00  0.00           H  
HETATM   69  H24 UNL     1      -3.218   1.993   0.220  1.00  0.00           H  
HETATM   70  H25 UNL     1      -3.061   0.061   2.294  1.00  0.00           H  
HETATM   71  H26 UNL     1      -1.267   0.698  -0.626  1.00  0.00           H  
HETATM   72  H27 UNL     1      -1.371  -0.306   0.945  1.00  0.00           H  
HETATM   73  H28 UNL     1      -1.022   2.752   0.689  1.00  0.00           H  
HETATM   74  H29 UNL     1      -1.135   1.827   2.182  1.00  0.00           H  
HETATM   75  H30 UNL     1       1.033   0.827   1.897  1.00  0.00           H  
HETATM   76  H31 UNL     1       1.278   2.702   2.799  1.00  0.00           H  
HETATM   77  H32 UNL     1       1.154   2.424  -0.741  1.00  0.00           H  
HETATM   78  H33 UNL     1       0.629  -0.450  -0.288  1.00  0.00           H  
HETATM   79  H34 UNL     1       1.243   0.324  -1.850  1.00  0.00           H  
HETATM   80  H35 UNL     1       2.950  -1.068  -1.286  1.00  0.00           H  
HETATM   81  H36 UNL     1       2.650  -0.885   0.541  1.00  0.00           H  
HETATM   82  H37 UNL     1       3.774   1.188  -1.430  1.00  0.00           H  
HETATM   83  H38 UNL     1       5.490   1.530   0.233  1.00  0.00           H  
HETATM   84  H39 UNL     1       4.761   0.324   1.347  1.00  0.00           H  
HETATM   85  H40 UNL     1       5.346  -1.501  -0.181  1.00  0.00           H  
HETATM   86  H41 UNL     1       6.698  -0.414   0.243  1.00  0.00           H  
HETATM   87  H42 UNL     1       6.675   0.767  -1.844  1.00  0.00           H  
HETATM   88  H43 UNL     1       5.153   0.029  -2.330  1.00  0.00           H  
HETATM   89  H44 UNL     1       6.986  -0.848  -3.630  1.00  0.00           H  
HETATM   90  H45 UNL     1       6.107  -2.078  -2.724  1.00  0.00           H  
HETATM   91  H46 UNL     1       8.449  -2.465  -3.012  1.00  0.00           H  
HETATM   92  H47 UNL     1       8.896  -0.991  -2.161  1.00  0.00           H  
HETATM   93  H48 UNL     1       7.537  -3.582  -1.144  1.00  0.00           H  
HETATM   94  H49 UNL     1       7.785  -2.253  -0.005  1.00  0.00           H  
HETATM   95  H50 UNL     1       9.468  -3.853   0.234  1.00  0.00           H  
HETATM   96  H51 UNL     1       9.776  -3.966  -1.506  1.00  0.00           H  
HETATM   97  H52 UNL     1      11.602  -2.870  -0.282  1.00  0.00           H  
HETATM   98  H53 UNL     1      11.398  -1.796  -2.270  1.00  0.00           H  
HETATM   99  H54 UNL     1       9.488  -0.931   0.765  1.00  0.00           H  
HETATM  100  H55 UNL     1      10.457  -2.201   1.667  1.00  0.00           H  
HETATM  101  H56 UNL     1      10.585   1.381   1.036  1.00  0.00           H  
HETATM  102  H57 UNL     1      13.124   1.980   0.428  1.00  0.00           H  
HETATM  103  H58 UNL     1      13.900   1.817   3.102  1.00  0.00           H  
HETATM  104  H59 UNL     1      13.003   3.181   2.392  1.00  0.00           H  
HETATM  105  H60 UNL     1      12.137   1.823   3.320  1.00  0.00           H  
HETATM  106  H61 UNL     1      -4.171  -1.023  -1.937  1.00  0.00           H  
HETATM  107  H62 UNL     1      -2.422  -0.465  -1.766  1.00  0.00           H  
HETATM  108  H63 UNL     1      -3.095   1.809  -1.798  1.00  0.00           H  
HETATM  109  H64 UNL     1      -3.749   1.047  -3.248  1.00  0.00           H  
HETATM  110  H65 UNL     1      -5.868   1.319  -2.690  1.00  0.00           H  
HETATM  111  H66 UNL     1      -5.348   3.034  -0.542  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63   64
CONECT   10   11   65   66
CONECT   11   12   44   67
CONECT   12   13
CONECT   13   14   42   68
CONECT   14   15   16   69
CONECT   15   70
CONECT   16   17   71   72
CONECT   17   18   73   74
CONECT   18   19   20   75
CONECT   19   76
CONECT   20   21   41   77
CONECT   21   22   78   79
CONECT   22   23   80   81
CONECT   23   24   41   82
CONECT   24   25   83   84
CONECT   25   26   85   86
CONECT   26   27   87   88
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   33   97
CONECT   32   98
CONECT   33   34   99  100
CONECT   34   35   35   39
CONECT   35   36  101
CONECT   36   37   38  102
CONECT   37  103  104  105
CONECT   38   39
CONECT   39   40   40
CONECT   42   43  106  107
CONECT   43   44  108  109
CONECT   44   45  110
CONECT   45  111
END

HMDB0031391
     RDKit          3D
Mucocin
111113  0  0  0  0  0  0  0  0999 V2000
  -12.8739   -1.3439    2.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8387   -2.4017    2.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5514   -1.9718    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4669   -1.4258    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0773   -0.1624   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7020    1.1114    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3570    1.6909    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6560    1.9877   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1922    0.8426   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1616    0.0519   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8678    0.7841   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -0.1422    0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -0.1283   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377    0.9947    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    0.9543    1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    0.6555    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    1.7525    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    1.6141    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    2.8493    1.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    1.5877   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    0.2391   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.3871   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.8486   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    0.5935    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233   -0.5020   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141   -0.2099   -1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259   -1.2130   -2.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1130   -1.8000   -2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776   -2.6470   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5507   -3.2134   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6606   -2.2625   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480   -1.3793   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4270   -1.4862    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5741   -0.5470    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4631    0.7608    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8351    1.3520    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9235    2.0924    2.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7106    0.2453    1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9819   -0.9112    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4235   -2.0643    1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    1.7948    0.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -0.2634   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568    1.0645   -2.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446    1.4821   -1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687    2.8721   -1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6348   -1.3832    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4794   -1.5003    3.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4684   -0.3324    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6730   -2.8145    3.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2779   -3.2910    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8796   -2.9017    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0454   -1.3142    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4298   -1.5757   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0349   -2.2264   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1341   -0.1442   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2139   -0.2816    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3596    1.9004   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1735    1.2531    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2899    2.6915   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7187    2.5650   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0527    0.2269   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806   -0.2778    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9399   -0.8702   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505    1.5547    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856   -1.0777    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183    1.9929    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2672    0.6983   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -0.3061    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    2.7516    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2776    2.7021    2.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    2.4242   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9496   -1.0675   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.8848    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    1.1883   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    1.5304    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    0.3244    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465   -1.5009   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981   -0.4137    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751    0.7671   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526    0.0287   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857   -0.8478   -3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069   -2.0776   -2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491   -2.4648   -3.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8964   -0.9914   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5370   -3.5819   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849   -2.2528   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4683   -3.8530    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7763   -3.9659   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6021   -2.8696   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3981   -1.7955   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4883   -0.9315    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4566   -2.2006    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5845    1.3811    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1236    1.9804    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9001    1.8173    3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0026    3.1805    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1373    1.8227    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4221   -0.4648   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    1.8089   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8676    1.3191   -2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482    3.0338   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mucocin	MeSH

Chemical Formula

C₃₇H₆₆O₈

Average Molecular Weight

638.9151

Monoisotopic Molecular Weight

638.475769088

IUPAC Name

3-(9-{5-[4-(6-decyl-5-hydroxyoxan-2-yl)-1,4-dihydroxybutyl]oxolan-2-yl}-2-hydroxynonyl)-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-(9-{5-[4-(6-decyl-5-hydroxyoxan-2-yl)-1,4-dihydroxybutyl]oxolan-2-yl}-2-hydroxynonyl)-5-methyl-5H-furan-2-one

CAS Registry Number

170591-47-6

SMILES

CCCCCCCCCCC1OC(CCC1O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1

InChI Identifier

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

InChI Key

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031391)
Cell membrane (HMDB: HMDB0031391)

Biofluid or Excreta

Urine (HMDB: HMDB0031391)

Cellular substructure

Extracellular (HMDB: HMDB0031391)
Membrane (HMDB: HMDB0031391)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031391)

Source

Endogenous

Endogenous (HMDB: HMDB0031391)

Plant

Plant (HMDB: HMDB0031391)

Animal

Animal (HMDB: HMDB0031391)

Exogenous

Food

Food (HMDB: HMDB0031391)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031391)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031391)

Cellular process

Cell signaling (HMDB: HMDB0031391)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031391)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031391)

Nutrient

Nutrient (HMDB: HMDB0031391)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031391)

Emulsifier (HMDB: HMDB0031391)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	57 - 58 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00012 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	5.88	ALOGPS
logP	7.3	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	178.07 m³·mol⁻¹	ChemAxon
Polarizability	77.36 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]+	253.547	31661259
DarkChem	[M-H]-	244.518	31661259
DeepCCS	[M+H]+	256.109	30932474
DeepCCS	[M-H]-	253.751	30932474
DeepCCS	[M-2H]-	286.635	30932474
DeepCCS	[M+Na]+	262.202	30932474
AllCCS	[M+H]+	276.3	32859911
AllCCS	[M+H-H2O]+	275.3	32859911
AllCCS	[M+NH4]+	277.2	32859911
AllCCS	[M+Na]+	277.4	32859911
AllCCS	[M-H]-	243.2	32859911
AllCCS	[M+Na-2H]-	247.9	32859911
AllCCS	[M+HCOO]-	253.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mucocin	CCCCCCCCCCC1OC(CCC1O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	4461.5	Standard polar	33892256
Mucocin	CCCCCCCCCCC1OC(CCC1O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	4250.4	Standard non polar	33892256
Mucocin	CCCCCCCCCCC1OC(CCC1O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	4779.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mucocin,1TMS,isomer #1	CCCCCCCCCCC1OC(C(O)CCC(O)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)CCC1O[Si](C)(C)C	5011.7	Semi standard non polar	33892256
Mucocin,1TMS,isomer #2	CCCCCCCCCCC1OC(C(CCC(O)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C)CCC1O	5023.1	Semi standard non polar	33892256
Mucocin,1TMS,isomer #3	CCCCCCCCCCC1OC(C(O)CCC(O[Si](C)(C)C)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)CCC1O	5053.4	Semi standard non polar	33892256
Mucocin,1TMS,isomer #4	CCCCCCCCCCC1OC(C(O)CCC(O)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)CCC1O	5042.7	Semi standard non polar	33892256
Mucocin,2TMS,isomer #1	CCCCCCCCCCC1OC(C(CCC(O)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C)CCC1O[Si](C)(C)C	4928.1	Semi standard non polar	33892256
Mucocin,2TMS,isomer #2	CCCCCCCCCCC1OC(C(O)CCC(O[Si](C)(C)C)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)CCC1O[Si](C)(C)C	4959.6	Semi standard non polar	33892256
Mucocin,2TMS,isomer #3	CCCCCCCCCCC1OC(C(O)CCC(O)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)CCC1O[Si](C)(C)C	4929.3	Semi standard non polar	33892256
Mucocin,2TMS,isomer #4	CCCCCCCCCCC1OC(C(CCC(O[Si](C)(C)C)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C)CCC1O	4975.4	Semi standard non polar	33892256
Mucocin,2TMS,isomer #5	CCCCCCCCCCC1OC(C(CCC(O)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O[Si](C)(C)C)CCC1O	4946.3	Semi standard non polar	33892256
Mucocin,2TMS,isomer #6	CCCCCCCCCCC1OC(C(O)CCC(O[Si](C)(C)C)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)CCC1O	4973.0	Semi standard non polar	33892256
Mucocin,3TMS,isomer #1	CCCCCCCCCCC1OC(C(CCC(O[Si](C)(C)C)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C)CCC1O[Si](C)(C)C	4842.0	Semi standard non polar	33892256
Mucocin,3TMS,isomer #2	CCCCCCCCCCC1OC(C(CCC(O)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O[Si](C)(C)C)CCC1O[Si](C)(C)C	4816.5	Semi standard non polar	33892256
Mucocin,3TMS,isomer #3	CCCCCCCCCCC1OC(C(O)CCC(O[Si](C)(C)C)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)CCC1O[Si](C)(C)C	4835.1	Semi standard non polar	33892256
Mucocin,3TMS,isomer #4	CCCCCCCCCCC1OC(C(CCC(O[Si](C)(C)C)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O[Si](C)(C)C)CCC1O	4861.9	Semi standard non polar	33892256
Mucocin,1TBDMS,isomer #1	CCCCCCCCCCC1OC(C(O)CCC(O)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)CCC1O[Si](C)(C)C(C)(C)C	5231.8	Semi standard non polar	33892256
Mucocin,1TBDMS,isomer #2	CCCCCCCCCCC1OC(C(CCC(O)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C(C)(C)C)CCC1O	5241.0	Semi standard non polar	33892256
Mucocin,1TBDMS,isomer #3	CCCCCCCCCCC1OC(C(O)CCC(O[Si](C)(C)C(C)(C)C)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)CCC1O	5264.1	Semi standard non polar	33892256
Mucocin,1TBDMS,isomer #4	CCCCCCCCCCC1OC(C(O)CCC(O)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)CCC1O	5267.2	Semi standard non polar	33892256
Mucocin,2TBDMS,isomer #1	CCCCCCCCCCC1OC(C(CCC(O)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C(C)(C)C)CCC1O[Si](C)(C)C(C)(C)C	5365.7	Semi standard non polar	33892256
Mucocin,2TBDMS,isomer #2	CCCCCCCCCCC1OC(C(O)CCC(O[Si](C)(C)C(C)(C)C)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)CCC1O[Si](C)(C)C(C)(C)C	5394.3	Semi standard non polar	33892256
Mucocin,2TBDMS,isomer #3	CCCCCCCCCCC1OC(C(O)CCC(O)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)CCC1O[Si](C)(C)C(C)(C)C	5393.6	Semi standard non polar	33892256
Mucocin,2TBDMS,isomer #4	CCCCCCCCCCC1OC(C(CCC(O[Si](C)(C)C(C)(C)C)C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O[Si](C)(C)C(C)(C)C)CCC1O	5399.5	Semi standard non polar	33892256
Mucocin,2TBDMS,isomer #5	CCCCCCCCCCC1OC(C(CCC(O)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O[Si](C)(C)C(C)(C)C)CCC1O	5397.7	Semi standard non polar	33892256
Mucocin,2TBDMS,isomer #6	CCCCCCCCCCC1OC(C(O)CCC(O[Si](C)(C)C(C)(C)C)C2CCC(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)CCC1O	5420.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9156414000-40ec6d8c88474ee79e77	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mucocin GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucocin 10V, Positive-QTOF	splash10-0fki-0011009000-2309e44b251100f27e49	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucocin 20V, Positive-QTOF	splash10-0h9v-1693144000-7d491389f54141ff6c59	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucocin 40V, Positive-QTOF	splash10-0ue9-3591010000-2d94a325c51786d8f3d3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucocin 10V, Negative-QTOF	splash10-000i-0100029000-a3f9c93e69fd7e21cd8a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucocin 20V, Negative-QTOF	splash10-0002-9122034000-94ca981f71f71b0250b1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucocin 40V, Negative-QTOF	splash10-03ka-7698410000-ce4133bf7780edeb9978	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucocin 10V, Negative-QTOF	splash10-000i-2001009000-3de8e8fc6ea711d6a99a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucocin 20V, Negative-QTOF	splash10-000i-1114149000-14cea849c68509f2c890	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucocin 40V, Negative-QTOF	splash10-0cfu-8947566000-34124f8f2e7e880e1747	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucocin 10V, Positive-QTOF	splash10-0fki-0100029000-00da7c65e15c6dcbe549	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucocin 20V, Positive-QTOF	splash10-0uk9-4101039000-afdb7ce88934b59aff5e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mucocin 40V, Positive-QTOF	splash10-0a4l-9210000000-f6f164ecf5ad8551a619	2021-09-23	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

FDB003459

KNApSAcK ID

C00044243

Chemspider ID

2744962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3505043

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1826111

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 Mucocin (HMDB0031391)

MOL for HMDB0031391 (Mucocin)

3D MOL for HMDB0031391 (Mucocin)

3D SDF for HMDB0031391 (Mucocin)

3D-SDF for HMDB0031391 (Mucocin)

PDB for HMDB0031391 (Mucocin)

3D PDB for HMDB0031391 (Mucocin)

SMILES for HMDB0031391 (Mucocin)

INCHI for HMDB0031391 (Mucocin)

Structure for HMDB0031391 (Mucocin)

3D Structure for HMDB0031391 (Mucocin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra