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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:50 UTC

Update Date

2022-03-07 02:52:57 UTC

HMDB ID

HMDB0031393

Secondary Accession Numbers

HMDB31393

Metabolite Identification

Common Name

Squamocin B

Description

Squamocin B 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 Squamocin B.

Structure

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


  Mrv0541 05061305552D          

 42 44  0  0  0  0            999 V2000
  -15.5790    9.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    8.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8645    8.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1501    9.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4356    8.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7211    9.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8632    9.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0066    8.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1789    9.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9661    9.0538    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
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
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 41 33  1  0  0  0  0
 42 32  1  0  0  0  0
 42 34  1  0  0  0  0
M  END

HMDB0031393
     RDKit          3D
Squamocin B
104106  0  0  0  0  0  0  0  0999 V2000
  -12.4649    3.2110    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8964    1.5491    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37104  1  0
M  END


  Mrv0541 05061305552D          

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  3  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0031393

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(O)CCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O7/c1-3-4-5-13-17-28(36)18-15-20-30(38)32-22-24-34(42-32)33-23-21-31(41-33)29(37)19-14-11-9-7-6-8-10-12-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3

> <INCHI_KEY>
XJTBKNFACRAPEK-UHFFFAOYSA-N

> <FORMULA>
C35H62O7

> <MOLECULAR_WEIGHT>
594.8626

> <EXACT_MASS>
594.449554338

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
74.3647415870354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(11-{5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-11-hydroxyundecyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
7.793054603333332

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.432209762881385

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.873407902092769

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2738215021631722

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
167.19459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(11-{5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-11-hydroxyundecyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031393
     RDKit          3D
Squamocin B
104106  0  0  0  0  0  0  0  0999 V2000
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 36 38  1  0
 38 39  1  0
 39 40  2  0
 21 41  1  0
 17 42  1  0
 42 14  1  0
 41 18  1  0
 39 34  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
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 22 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
 32 97  1  0
 33 98  1  0
 33 99  1  0
 35100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 37104  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     -29.081  17.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.969  15.756   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -27.747  16.274   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -26.414  17.044   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -25.080  16.274   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.332  14.629   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.002  15.399   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.665  15.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.336  14.629   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.999  14.629   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.669  15.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.333  15.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -23.746  17.044   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.003  14.629   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.411  17.044   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.666  14.629   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -22.412  16.274   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -19.745  16.274   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.337  15.399   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.078  16.274   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.165  16.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.249  14.743   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.671  17.251   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.743  14.422   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.407  14.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.437  15.917   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.000  15.399   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -21.079  17.044   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.671  14.629   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -15.744  17.044   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.004  15.399   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.410  16.274   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.441  15.917   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.973  15.756   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.161  16.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -21.079  18.584   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.671  13.089   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -15.744  18.584   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.017  17.961   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.667  17.251   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.411  14.773   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.003  16.900   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   26                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4   13                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   16                                                       
CONECT   13    5   17                                                       
CONECT   14   11   19                                                       
CONECT   15   18   20                                                       
CONECT   16   12   27                                                       
CONECT   17   13   28                                                       
CONECT   18   15   28                                                       
CONECT   19   14   29                                                       
CONECT   20   15   30                                                       
CONECT   21   23   31                                                       
CONECT   22   24   32                                                       
CONECT   23   21   33                                                       
CONECT   24   22   34                                                       
CONECT   25   26   27                                                       
CONECT   26    2   25   40                                                  
CONECT   27   16   25   35                                                  
CONECT   28   17   18   36                                                  
CONECT   29   19   31   37                                                  
CONECT   30   20   32   38                                                  
CONECT   31   21   29   41                                                  
CONECT   32   22   30   42                                                  
CONECT   33   23   34   41                                                  
CONECT   34   24   33   42                                                  
CONECT   35   27   39   40                                                  
CONECT   36   28                                                            
CONECT   37   29                                                            
CONECT   38   30                                                            
CONECT   39   35                                                            
CONECT   40   26   35                                                       
CONECT   41   31   33                                                       
CONECT   42   32   34                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

COMPND    HMDB0031393
HETATM    1  C1  UNL     1     -12.465   3.211   0.328  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.684   1.757   0.470  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.519   0.926   0.846  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.408   0.881  -0.124  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.740   2.163  -0.433  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.579   1.971  -1.414  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.520   1.033  -0.860  1.00  0.00           C  
HETATM    8  O1  UNL     1      -6.528   0.957  -1.853  1.00  0.00           O  
HETATM    9  C8  UNL     1      -6.896   1.549   0.385  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.860   0.582   0.892  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.430  -0.752   1.219  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.387  -1.737   1.764  1.00  0.00           C  
HETATM   13  O2  UNL     1      -6.148  -2.910   2.001  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.343  -2.085   0.760  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.421  -3.166   1.309  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.273  -3.098   0.297  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.337  -1.652  -0.095  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.053  -0.932   0.276  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.063   0.468  -0.266  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.343   0.651  -0.838  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.736  -0.764  -1.086  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.209  -0.948  -0.650  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.896  -0.034  -1.486  1.00  0.00           O  
HETATM   24  C21 UNL     1       2.604  -2.366  -0.902  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.010  -2.664  -0.490  1.00  0.00           C  
HETATM   26  C23 UNL     1       5.078  -1.885  -1.166  1.00  0.00           C  
HETATM   27  C24 UNL     1       6.482  -2.268  -0.737  1.00  0.00           C  
HETATM   28  C25 UNL     1       6.763  -2.094   0.712  1.00  0.00           C  
HETATM   29  C26 UNL     1       6.608  -0.732   1.249  1.00  0.00           C  
HETATM   30  C27 UNL     1       7.351   0.405   0.724  1.00  0.00           C  
HETATM   31  C28 UNL     1       8.814   0.486   0.746  1.00  0.00           C  
HETATM   32  C29 UNL     1       9.504  -0.532  -0.066  1.00  0.00           C  
HETATM   33  C30 UNL     1      11.027  -0.382  -0.011  1.00  0.00           C  
HETATM   34  C31 UNL     1      11.419   0.953  -0.516  1.00  0.00           C  
HETATM   35  C32 UNL     1      12.072   1.870   0.160  1.00  0.00           C  
HETATM   36  C33 UNL     1      12.284   3.072  -0.672  1.00  0.00           C  
HETATM   37  C34 UNL     1      11.622   4.257   0.013  1.00  0.00           C  
HETATM   38  O4  UNL     1      11.674   2.742  -1.892  1.00  0.00           O  
HETATM   39  C35 UNL     1      11.145   1.466  -1.828  1.00  0.00           C  
HETATM   40  O5  UNL     1      10.526   0.822  -2.728  1.00  0.00           O  
HETATM   41  O6  UNL     1      -0.008  -1.609  -0.312  1.00  0.00           O  
HETATM   42  O7  UNL     1      -3.464  -1.075   0.436  1.00  0.00           O  
HETATM   43  H1  UNL     1     -13.332   3.735   0.869  1.00  0.00           H  
HETATM   44  H2  UNL     1     -12.583   3.592  -0.715  1.00  0.00           H  
HETATM   45  H3  UNL     1     -11.582   3.591   0.862  1.00  0.00           H  
HETATM   46  H4  UNL     1     -13.133   1.395  -0.504  1.00  0.00           H  
HETATM   47  H5  UNL     1     -13.496   1.553   1.225  1.00  0.00           H  
HETATM   48  H6  UNL     1     -11.856  -0.126   1.111  1.00  0.00           H  
HETATM   49  H7  UNL     1     -11.071   1.286   1.833  1.00  0.00           H  
HETATM   50  H8  UNL     1     -10.755   0.376  -1.092  1.00  0.00           H  
HETATM   51  H9  UNL     1      -9.658   0.122   0.265  1.00  0.00           H  
HETATM   52  H10 UNL     1      -9.427   2.670   0.480  1.00  0.00           H  
HETATM   53  H11 UNL     1     -10.432   2.845  -0.996  1.00  0.00           H  
HETATM   54  H12 UNL     1      -8.183   2.947  -1.702  1.00  0.00           H  
HETATM   55  H13 UNL     1      -9.012   1.468  -2.307  1.00  0.00           H  
HETATM   56  H14 UNL     1      -7.971   0.047  -0.797  1.00  0.00           H  
HETATM   57  H15 UNL     1      -6.113   0.046  -1.772  1.00  0.00           H  
HETATM   58  H16 UNL     1      -7.629   1.822   1.174  1.00  0.00           H  
HETATM   59  H17 UNL     1      -6.343   2.501   0.162  1.00  0.00           H  
HETATM   60  H18 UNL     1      -5.146   0.438   0.036  1.00  0.00           H  
HETATM   61  H19 UNL     1      -5.266   0.995   1.732  1.00  0.00           H  
HETATM   62  H20 UNL     1      -6.947  -1.201   0.345  1.00  0.00           H  
HETATM   63  H21 UNL     1      -7.234  -0.599   1.983  1.00  0.00           H  
HETATM   64  H22 UNL     1      -4.996  -1.312   2.691  1.00  0.00           H  
HETATM   65  H23 UNL     1      -5.820  -3.386   2.809  1.00  0.00           H  
HETATM   66  H24 UNL     1      -4.795  -2.419  -0.210  1.00  0.00           H  
HETATM   67  H25 UNL     1      -3.881  -4.150   1.370  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.028  -2.824   2.269  1.00  0.00           H  
HETATM   69  H27 UNL     1      -2.590  -3.777  -0.542  1.00  0.00           H  
HETATM   70  H28 UNL     1      -1.334  -3.404   0.756  1.00  0.00           H  
HETATM   71  H29 UNL     1      -2.443  -1.568  -1.215  1.00  0.00           H  
HETATM   72  H30 UNL     1      -0.883  -0.983   1.378  1.00  0.00           H  
HETATM   73  H31 UNL     1      -1.777   0.589  -1.096  1.00  0.00           H  
HETATM   74  H32 UNL     1      -1.264   1.231   0.508  1.00  0.00           H  
HETATM   75  H33 UNL     1       0.310   1.239  -1.793  1.00  0.00           H  
HETATM   76  H34 UNL     1       1.002   1.135  -0.078  1.00  0.00           H  
HETATM   77  H35 UNL     1       0.660  -1.049  -2.174  1.00  0.00           H  
HETATM   78  H36 UNL     1       2.331  -0.678   0.409  1.00  0.00           H  
HETATM   79  H37 UNL     1       2.570  -0.258  -2.417  1.00  0.00           H  
HETATM   80  H38 UNL     1       1.936  -3.055  -0.338  1.00  0.00           H  
HETATM   81  H39 UNL     1       2.426  -2.650  -1.983  1.00  0.00           H  
HETATM   82  H40 UNL     1       4.036  -2.447   0.625  1.00  0.00           H  
HETATM   83  H41 UNL     1       4.203  -3.751  -0.646  1.00  0.00           H  
HETATM   84  H42 UNL     1       5.026  -2.062  -2.261  1.00  0.00           H  
HETATM   85  H43 UNL     1       4.945  -0.770  -1.039  1.00  0.00           H  
HETATM   86  H44 UNL     1       6.634  -3.331  -1.007  1.00  0.00           H  
HETATM   87  H45 UNL     1       7.158  -1.624  -1.327  1.00  0.00           H  
HETATM   88  H46 UNL     1       5.910  -2.700   1.231  1.00  0.00           H  
HETATM   89  H47 UNL     1       7.636  -2.677   1.007  1.00  0.00           H  
HETATM   90  H48 UNL     1       5.506  -0.482   1.229  1.00  0.00           H  
HETATM   91  H49 UNL     1       6.788  -0.813   2.381  1.00  0.00           H  
HETATM   92  H50 UNL     1       6.904   1.339   1.235  1.00  0.00           H  
HETATM   93  H51 UNL     1       6.974   0.591  -0.352  1.00  0.00           H  
HETATM   94  H52 UNL     1       9.093   1.495   0.282  1.00  0.00           H  
HETATM   95  H53 UNL     1       9.244   0.594   1.780  1.00  0.00           H  
HETATM   96  H54 UNL     1       9.310  -1.575   0.101  1.00  0.00           H  
HETATM   97  H55 UNL     1       9.233  -0.333  -1.145  1.00  0.00           H  
HETATM   98  H56 UNL     1      11.425  -1.134  -0.730  1.00  0.00           H  
HETATM   99  H57 UNL     1      11.419  -0.628   0.977  1.00  0.00           H  
HETATM  100  H58 UNL     1      12.395   1.726   1.186  1.00  0.00           H  
HETATM  101  H59 UNL     1      13.382   3.231  -0.773  1.00  0.00           H  
HETATM  102  H60 UNL     1      12.169   5.185  -0.259  1.00  0.00           H  
HETATM  103  H61 UNL     1      10.576   4.289  -0.304  1.00  0.00           H  
HETATM  104  H62 UNL     1      11.741   4.094   1.113  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   52   53
CONECT    6    7   54   55
CONECT    7    8    9   56
CONECT    8   57
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   14   64
CONECT   13   65
CONECT   14   15   42   66
CONECT   15   16   67   68
CONECT   16   17   69   70
CONECT   17   18   42   71
CONECT   18   19   41   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   41   77
CONECT   22   23   24   78
CONECT   23   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   96   97
CONECT   33   34   98   99
CONECT   34   35   35   39
CONECT   35   36  100
CONECT   36   37   38  101
CONECT   37  102  103  104
CONECT   38   39
CONECT   39   40   40
END

HMDB0031393
     RDKit          3D
Squamocin B
104106  0  0  0  0  0  0  0  0999 V2000
  -12.4649    3.2110    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6842    1.7567    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5193    0.9260    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4081    0.8807   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7396    2.1629   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5790    1.9714   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5200    1.0328   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284    0.9566   -1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8964    1.5491    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602    0.5820    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301   -0.7519    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872   -1.7370    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1478   -2.9095    2.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431   -2.0850    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -3.1659    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -3.0983    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -1.6522   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -0.9317    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    0.4676   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    0.6510   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -0.7644   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -0.9479   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -0.0343   -1.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -2.3656   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -2.6641   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776   -1.8847   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820   -2.2681   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7634   -2.0943    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078   -0.7325    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510    0.4052    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141    0.4865    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5036   -0.5318   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268   -0.3820   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4192    0.9535   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    1.8698    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2836    3.0718   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6224    4.2568    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6742    2.7418   -1.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1451    1.4660   -1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5258    0.8223   -2.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0117    1.4675   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9475   -1.2014    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2339   -0.5994    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0277   -2.8238    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -3.7771   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0020    1.1351   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3310   -0.6778    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -0.2583   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -3.0552   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.6500   -1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362   -2.4469    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -3.7506   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -2.0619   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9451   -0.7697   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -3.3306   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578   -1.6239   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100   -2.7003    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6359   -2.6771    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064   -0.4815    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7877   -0.8133    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    1.3393    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737    0.5906   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0926    1.4947    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2436    0.5936    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3104   -1.5748    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2326   -0.3326   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4248   -1.1341   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4194   -0.6279    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3949    1.7262    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3818    3.2305   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1694    5.1853   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    4.2892   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7413    4.0935    1.1135 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
2,3-Bis(4-(2-(diethylamino)ethoxy)phenyl)acrylonitrile	HMDB

Chemical Formula

C₃₅H₆₂O₇

Average Molecular Weight

594.8626

Monoisotopic Molecular Weight

594.449554338

IUPAC Name

3-(11-{5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-11-hydroxyundecyl)-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-(11-{5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-11-hydroxyundecyl)-5-methyl-5H-furan-2-one

CAS Registry Number

159934-23-3

SMILES

CCCCCCC(O)CCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H62O7/c1-3-4-5-13-17-28(36)18-15-20-30(38)32-22-24-34(42-32)33-23-21-31(41-33)29(37)19-14-11-9-7-6-8-10-12-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3

InChI Key

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0031393)

Cytoplasm (HMDB: HMDB0031393)
Cell membrane (HMDB: HMDB0031393)

Cellular substructure

Extracellular (HMDB: HMDB0031393)
Membrane (HMDB: HMDB0031393)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031393)

Source

Endogenous

Endogenous (HMDB: HMDB0031393)

Plant

Plant (HMDB: HMDB0031393)

Animal

Animal (HMDB: HMDB0031393)

Exogenous

Food

Food (HMDB: HMDB0031393)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031393)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031393)

Cellular process

Cell signaling (HMDB: HMDB0031393)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031393)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031393)

Nutrient

Nutrient (HMDB: HMDB0031393)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031393)

Emulsifier (HMDB: HMDB0031393)

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	0.001 g/L	ALOGPS
logP	6.29	ALOGPS
logP	7.79	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	167.19 m³·mol⁻¹	ChemAxon
Polarizability	74.36 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]+	246.965	31661259
DarkChem	[M-H]-	237.942	31661259
DeepCCS	[M+H]+	248.449	30932474
DeepCCS	[M-H]-	246.091	30932474
DeepCCS	[M-2H]-	278.975	30932474
DeepCCS	[M+Na]+	254.542	30932474
AllCCS	[M+H]+	268.7	32859911
AllCCS	[M+H-H2O]+	267.6	32859911
AllCCS	[M+NH4]+	269.8	32859911
AllCCS	[M+Na]+	270.1	32859911
AllCCS	[M-H]-	237.3	32859911
AllCCS	[M+Na-2H]-	241.9	32859911
AllCCS	[M+HCOO]-	247.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Squamocin B	CCCCCCC(O)CCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O	4670.8	Standard polar	33892256
Squamocin B	CCCCCCC(O)CCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O	4206.9	Standard non polar	33892256
Squamocin B	CCCCCCC(O)CCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O	4461.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Squamocin B,1TMS,isomer #1	CCCCCCC(CCCC(O)C1CCC(C2CCC(C(O)CCCCCCCCCCC3=CC(C)OC3=O)O2)O1)O[Si](C)(C)C	4590.3	Semi standard non polar	33892256
Squamocin B,1TMS,isomer #2	CCCCCCC(O)CCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCCCC3=CC(C)OC3=O)O2)O1	4568.0	Semi standard non polar	33892256
Squamocin B,1TMS,isomer #3	CCCCCCC(O)CCCC(O)C1CCC(C2CCC(C(CCCCCCCCCCC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4559.8	Semi standard non polar	33892256
Squamocin B,2TMS,isomer #1	CCCCCCC(CCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCCCC3=CC(C)OC3=O)O2)O1)O[Si](C)(C)C	4521.2	Semi standard non polar	33892256
Squamocin B,2TMS,isomer #2	CCCCCCC(CCCC(O)C1CCC(C2CCC(C(CCCCCCCCCCC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1)O[Si](C)(C)C	4523.1	Semi standard non polar	33892256
Squamocin B,2TMS,isomer #3	CCCCCCC(O)CCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCCCCCCCCCC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4527.2	Semi standard non polar	33892256
Squamocin B,3TMS,isomer #1	CCCCCCC(CCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCCCCCCCCCC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1)O[Si](C)(C)C	4475.0	Semi standard non polar	33892256
Squamocin B,1TBDMS,isomer #1	CCCCCCC(CCCC(O)C1CCC(C2CCC(C(O)CCCCCCCCCCC3=CC(C)OC3=O)O2)O1)O[Si](C)(C)C(C)(C)C	4803.7	Semi standard non polar	33892256
Squamocin B,1TBDMS,isomer #2	CCCCCCC(O)CCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCCCC3=CC(C)OC3=O)O2)O1	4783.5	Semi standard non polar	33892256
Squamocin B,1TBDMS,isomer #3	CCCCCCC(O)CCCC(O)C1CCC(C2CCC(C(CCCCCCCCCCC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4776.1	Semi standard non polar	33892256
Squamocin B,2TBDMS,isomer #1	CCCCCCC(CCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCCCC3=CC(C)OC3=O)O2)O1)O[Si](C)(C)C(C)(C)C	4953.4	Semi standard non polar	33892256
Squamocin B,2TBDMS,isomer #2	CCCCCCC(CCCC(O)C1CCC(C2CCC(C(CCCCCCCCCCC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1)O[Si](C)(C)C(C)(C)C	4954.1	Semi standard non polar	33892256
Squamocin B,2TBDMS,isomer #3	CCCCCCC(O)CCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(CCCCCCCCCCC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4965.3	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 - Squamocin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a70-0987760000-a56224e6297dbc4f56be	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamocin B GC-MS (1 TMS) - 70eV, Positive	splash10-0bwi-1339333000-1998ec10806baba76fa8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamocin B GC-MS ("Squamocin B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamocin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamocin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamocin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamocin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamocin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamocin B GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamocin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamocin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamocin B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamocin B GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamocin B GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Squamocin B GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamocin B 10V, Positive-QTOF	splash10-004j-0011090000-cd76b7c523fe0b9a7e51	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamocin B 20V, Positive-QTOF	splash10-0553-5971460000-30357bd8d266bac2cc27	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamocin B 40V, Positive-QTOF	splash10-00ku-9764300000-8e5a8a4fe64f2efef9d9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamocin B 10V, Negative-QTOF	splash10-0006-0000090000-87b322dc0d4fb64135ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamocin B 20V, Negative-QTOF	splash10-004m-1323190000-7793054d73ba267a5eef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamocin B 40V, Negative-QTOF	splash10-054k-2397030000-187083d7e9bcc38b8172	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamocin B 10V, Positive-QTOF	splash10-056r-0000190000-b99f7d0608bfff450b2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamocin B 20V, Positive-QTOF	splash10-002b-0000190000-5d4dfc9810a0565a7598	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamocin B 40V, Positive-QTOF	splash10-052g-9401010000-ff071ffadca30b4f9d07	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamocin B 10V, Negative-QTOF	splash10-0006-0000090000-18fb92275ed81eaad6fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamocin B 20V, Negative-QTOF	splash10-0006-2021290000-55ce23395a6f2bdc24a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Squamocin B 40V, Negative-QTOF	splash10-0ap0-7439750000-4eabf09a555e5ae16da4	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

FDB003462

KNApSAcK ID

C00044319

Chemspider ID

8802686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10627323

PDB ID

Not Available

ChEBI ID

176182

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 Squamocin B (HMDB0031393)

MOL for HMDB0031393 (Squamocin B)

3D MOL for HMDB0031393 (Squamocin B)

3D SDF for HMDB0031393 (Squamocin B)

3D-SDF for HMDB0031393 (Squamocin B)

PDB for HMDB0031393 (Squamocin B)

3D PDB for HMDB0031393 (Squamocin B)

SMILES for HMDB0031393 (Squamocin B)

INCHI for HMDB0031393 (Squamocin B)

Structure for HMDB0031393 (Squamocin B)

3D Structure for HMDB0031393 (Squamocin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra