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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:17:03 UTC

Update Date

2022-03-07 02:56:42 UTC

HMDB ID

HMDB0040708

Secondary Accession Numbers

HMDB40708

Metabolite Identification

Common Name

Parviflorin

Description

Parviflorin 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 Parviflorin.

Structure

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


  Mrv0541 05061312042D          

 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
  -12.7211    9.1308    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
  -11.2922    9.1308    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
   -0.7156    7.8369    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
  -10.5777    8.7183    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
    1.4278    8.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1445    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
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  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
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 42 32  1  0  0  0  0
 42 34  1  0  0  0  0
M  END

HMDB0040708
     RDKit          3D
Parviflorin
104106  0  0  0  0  0  0  0  0999 V2000
  -13.5966    2.2931   -1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312042D          

 42 44  0  0  0  0            999 V2000
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  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
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  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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M  END
> <DATABASE_ID>
HMDB0040708

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3

> <INCHI_KEY>
YVZIPERWMPDEIZ-UHFFFAOYSA-N

> <FORMULA>
C35H62O7

> <MOLECULAR_WEIGHT>
594.8626

> <EXACT_MASS>
594.449554338

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
73.70374353168364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
7.793054603333332

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.379912503383732

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.851679326137901

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174217

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
167.19459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.72e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040708
     RDKit          3D
Parviflorin
104106  0  0  0  0  0  0  0  0999 V2000
  -13.5966    2.2931   -1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1685    1.8467   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0
 39 40  2  0
 20 41  1  0
 16 42  1  0
 42 13  1  0
 41 17  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
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 21 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 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     -23.746  17.044   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.412  16.274   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.079  17.044   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.002  15.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.336  14.629   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.332  14.629   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.745  16.274   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.669  15.399   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.665  15.399   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      -4.003  14.629   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.999  14.629   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -17.078  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     -14.249  14.743   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     -12.743  14.422   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       9.407  14.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.666  14.629   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       5.333  15.399   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.744  17.044   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.671  14.629   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.410  16.274   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.004  15.399   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.973  15.756   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.441  15.917   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       5.333  16.939   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -15.744  18.584   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.671  13.089   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     -13.003  16.900   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.411  14.773   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    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   19                                                       
CONECT   17   14   28                                                       
CONECT   18   15   29                                                       
CONECT   19   16   30                                                       
CONECT   20   22   31                                                       
CONECT   21   23   32                                                       
CONECT   22   20   33                                                       
CONECT   23   21   34                                                       
CONECT   24   26   27                                                       
CONECT   25   27   28                                                       
CONECT   26    2   24   40                                                  
CONECT   27   24   25   35                                                  
CONECT   28   17   25   36                                                  
CONECT   29   18   31   37                                                  
CONECT   30   19   32   38                                                  
CONECT   31   20   29   41                                                  
CONECT   32   21   30   42                                                  
CONECT   33   22   34   41                                                  
CONECT   34   23   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    HMDB0040708
HETATM    1  C1  UNL     1     -13.597   2.293  -1.824  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.168   1.847  -1.340  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.045   0.445  -1.806  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.888  -0.370  -1.494  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.547  -0.011  -1.972  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.952   1.249  -1.500  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.530   1.412  -2.049  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.603   0.304  -1.617  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.479   0.196  -0.126  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.952   1.420   0.536  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.574   1.842   0.094  1.00  0.00           C  
HETATM   12  O1  UNL     1      -4.268   3.001   0.836  1.00  0.00           O  
HETATM   13  C12 UNL     1      -3.529   0.824   0.358  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.266   0.474   1.777  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.830  -0.074   1.680  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.511   0.183   0.247  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.084   0.301  -0.104  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.707   1.325   0.622  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.615   0.535   1.531  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.101  -0.871   1.404  1.00  0.00           C  
HETATM   21  C20 UNL     1       2.271  -1.874   1.404  1.00  0.00           C  
HETATM   22  O2  UNL     1       3.190  -1.482   0.474  1.00  0.00           O  
HETATM   23  C21 UNL     1       2.713  -2.044   2.795  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.816  -2.989   3.044  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.102  -2.518   2.328  1.00  0.00           C  
HETATM   26  C24 UNL     1       6.137  -3.538   2.662  1.00  0.00           C  
HETATM   27  C25 UNL     1       7.490  -3.280   2.181  1.00  0.00           C  
HETATM   28  C26 UNL     1       7.771  -3.157   0.760  1.00  0.00           C  
HETATM   29  C27 UNL     1       7.232  -2.025  -0.037  1.00  0.00           C  
HETATM   30  C28 UNL     1       7.665  -0.686   0.536  1.00  0.00           C  
HETATM   31  C29 UNL     1       7.177   0.475  -0.232  1.00  0.00           C  
HETATM   32  O3  UNL     1       5.762   0.508  -0.290  1.00  0.00           O  
HETATM   33  C30 UNL     1       7.711   0.649  -1.588  1.00  0.00           C  
HETATM   34  C31 UNL     1       9.154   0.843  -1.759  1.00  0.00           C  
HETATM   35  C32 UNL     1       9.704   2.000  -2.227  1.00  0.00           C  
HETATM   36  C33 UNL     1      11.156   1.911  -2.293  1.00  0.00           C  
HETATM   37  C34 UNL     1      11.654   2.162  -3.711  1.00  0.00           C  
HETATM   38  O4  UNL     1      11.434   0.597  -1.954  1.00  0.00           O  
HETATM   39  C35 UNL     1      10.266  -0.051  -1.589  1.00  0.00           C  
HETATM   40  O5  UNL     1      10.271  -1.272  -1.176  1.00  0.00           O  
HETATM   41  O6  UNL     1       0.542  -0.911   0.156  1.00  0.00           O  
HETATM   42  O7  UNL     1      -2.266   1.345  -0.017  1.00  0.00           O  
HETATM   43  H1  UNL     1     -14.280   1.613  -1.288  1.00  0.00           H  
HETATM   44  H2  UNL     1     -13.739   3.349  -1.572  1.00  0.00           H  
HETATM   45  H3  UNL     1     -13.596   2.068  -2.903  1.00  0.00           H  
HETATM   46  H4  UNL     1     -11.517   2.598  -1.789  1.00  0.00           H  
HETATM   47  H5  UNL     1     -12.119   1.972  -0.245  1.00  0.00           H  
HETATM   48  H6  UNL     1     -13.009  -0.075  -1.431  1.00  0.00           H  
HETATM   49  H7  UNL     1     -12.170   0.504  -2.948  1.00  0.00           H  
HETATM   50  H8  UNL     1     -11.131  -1.431  -1.895  1.00  0.00           H  
HETATM   51  H9  UNL     1     -10.850  -0.586  -0.361  1.00  0.00           H  
HETATM   52  H10 UNL     1      -8.851  -0.898  -1.752  1.00  0.00           H  
HETATM   53  H11 UNL     1      -9.503  -0.017  -3.123  1.00  0.00           H  
HETATM   54  H12 UNL     1      -8.987   1.329  -0.404  1.00  0.00           H  
HETATM   55  H13 UNL     1      -9.471   2.160  -1.908  1.00  0.00           H  
HETATM   56  H14 UNL     1      -7.647   1.409  -3.150  1.00  0.00           H  
HETATM   57  H15 UNL     1      -7.147   2.365  -1.658  1.00  0.00           H  
HETATM   58  H16 UNL     1      -5.572   0.469  -2.080  1.00  0.00           H  
HETATM   59  H17 UNL     1      -6.938  -0.632  -2.099  1.00  0.00           H  
HETATM   60  H18 UNL     1      -5.885  -0.717   0.095  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.493   0.001   0.286  1.00  0.00           H  
HETATM   62  H20 UNL     1      -6.642   2.264   0.306  1.00  0.00           H  
HETATM   63  H21 UNL     1      -5.927   1.350   1.639  1.00  0.00           H  
HETATM   64  H22 UNL     1      -4.517   2.131  -0.966  1.00  0.00           H  
HETATM   65  H23 UNL     1      -4.707   2.953   1.712  1.00  0.00           H  
HETATM   66  H24 UNL     1      -3.630  -0.087  -0.303  1.00  0.00           H  
HETATM   67  H25 UNL     1      -3.317   1.394   2.382  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.955  -0.250   2.223  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.907  -1.148   1.936  1.00  0.00           H  
HETATM   70  H28 UNL     1      -1.255   0.494   2.401  1.00  0.00           H  
HETATM   71  H29 UNL     1      -1.977  -0.614  -0.359  1.00  0.00           H  
HETATM   72  H30 UNL     1       0.006   0.489  -1.192  1.00  0.00           H  
HETATM   73  H31 UNL     1       1.339   1.929  -0.094  1.00  0.00           H  
HETATM   74  H32 UNL     1       0.154   2.049   1.201  1.00  0.00           H  
HETATM   75  H33 UNL     1       2.655   0.596   1.148  1.00  0.00           H  
HETATM   76  H34 UNL     1       1.575   0.897   2.581  1.00  0.00           H  
HETATM   77  H35 UNL     1       0.467  -1.158   2.242  1.00  0.00           H  
HETATM   78  H36 UNL     1       1.811  -2.818   1.038  1.00  0.00           H  
HETATM   79  H37 UNL     1       2.751  -1.252  -0.365  1.00  0.00           H  
HETATM   80  H38 UNL     1       3.010  -1.040   3.230  1.00  0.00           H  
HETATM   81  H39 UNL     1       1.836  -2.367   3.421  1.00  0.00           H  
HETATM   82  H40 UNL     1       4.023  -3.073   4.144  1.00  0.00           H  
HETATM   83  H41 UNL     1       3.596  -4.031   2.718  1.00  0.00           H  
HETATM   84  H42 UNL     1       5.296  -1.500   2.681  1.00  0.00           H  
HETATM   85  H43 UNL     1       4.894  -2.496   1.248  1.00  0.00           H  
HETATM   86  H44 UNL     1       5.781  -4.547   2.244  1.00  0.00           H  
HETATM   87  H45 UNL     1       6.101  -3.755   3.776  1.00  0.00           H  
HETATM   88  H46 UNL     1       8.225  -4.027   2.668  1.00  0.00           H  
HETATM   89  H47 UNL     1       7.855  -2.313   2.711  1.00  0.00           H  
HETATM   90  H48 UNL     1       7.445  -4.107   0.185  1.00  0.00           H  
HETATM   91  H49 UNL     1       8.901  -3.168   0.626  1.00  0.00           H  
HETATM   92  H50 UNL     1       7.776  -2.113  -1.060  1.00  0.00           H  
HETATM   93  H51 UNL     1       6.186  -2.008  -0.261  1.00  0.00           H  
HETATM   94  H52 UNL     1       8.738  -0.624   0.722  1.00  0.00           H  
HETATM   95  H53 UNL     1       7.238  -0.650   1.615  1.00  0.00           H  
HETATM   96  H54 UNL     1       7.457   1.409   0.360  1.00  0.00           H  
HETATM   97  H55 UNL     1       5.406   1.402  -0.105  1.00  0.00           H  
HETATM   98  H56 UNL     1       7.423  -0.284  -2.177  1.00  0.00           H  
HETATM   99  H57 UNL     1       7.145   1.508  -2.077  1.00  0.00           H  
HETATM  100  H58 UNL     1       9.122   2.869  -2.510  1.00  0.00           H  
HETATM  101  H59 UNL     1      11.639   2.617  -1.578  1.00  0.00           H  
HETATM  102  H60 UNL     1      10.881   1.857  -4.453  1.00  0.00           H  
HETATM  103  H61 UNL     1      12.541   1.519  -3.872  1.00  0.00           H  
HETATM  104  H62 UNL     1      11.916   3.239  -3.826  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   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   13   64
CONECT   12   65
CONECT   13   14   42   66
CONECT   14   15   67   68
CONECT   15   16   69   70
CONECT   16   17   42   71
CONECT   17   18   41   72
CONECT   18   19   73   74
CONECT   19   20   75   76
CONECT   20   21   41   77
CONECT   21   22   23   78
CONECT   22   79
CONECT   23   24   80   81
CONECT   24   25   82   83
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   33   96
CONECT   32   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

HMDB0040708
     RDKit          3D
Parviflorin
104106  0  0  0  0  0  0  0  0999 V2000
  -13.5966    2.2931   -1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1685    1.8467   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0450    0.4448   -1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8878   -0.3700   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5469   -0.0105   -1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9519    1.2495   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5300    1.4119   -2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6028    0.3043   -1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4785    0.1956   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519    1.4196    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744    1.8415    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675    3.0010    0.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    0.8237    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.4743    1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -0.0741    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110    0.1832    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    0.3006   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    1.3247    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    0.5349    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   -0.8714    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -1.8739    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -1.4819    0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -2.0437    2.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   -2.9894    3.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -2.5181    2.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374   -3.5381    2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896   -3.2797    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7710   -3.1570    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2317   -2.0245   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651   -0.6858    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1775    0.4746   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    0.5078   -0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    0.6486   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543    0.8435   -1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7041    2.0003   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1557    1.9114   -2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6543    2.1616   -3.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4336    0.5967   -1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2659   -0.0513   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2713   -1.2723   -1.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -0.9109    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    1.3448   -0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2798    1.6131   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7386    3.3491   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5963    2.0675   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5174    2.5980   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1191    1.9719   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0092   -0.0753   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1697    0.5036   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1314   -1.4314   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8502   -0.5862   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8512   -0.8975   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5035   -0.0168   -3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9867    1.3286   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4709    2.1600   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6466    1.4089   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1472    2.3649   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5719    0.4693   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9383   -0.6317   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8846   -0.7173    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4929    0.0010    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6417    2.2644    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272    1.3497    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    2.1310   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    2.9526    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.0869   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    1.3945    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -0.2500    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -1.1478    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    0.4940    2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.6141   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.4885   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393    1.9288   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    2.0492    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    0.5960    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.8965    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666   -1.1583    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -2.8176    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -1.2523   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -1.0404    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -2.3667    3.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228   -3.0731    4.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -4.0310    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -1.5002    2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944   -2.4958    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815   -4.5467    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008   -3.7552    3.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248   -4.0272    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8549   -2.3134    2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4447   -4.1071    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9015   -3.1680    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7762   -2.1131   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859   -2.0082   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380   -0.6239    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376   -0.6504    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573    1.4095    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060    1.4017   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.2840   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    1.5083   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1219    2.8688   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6389    2.6172   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8809    1.8566   -4.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5408    1.5190   -3.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164    3.2389   -3.8260 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
22-Epimolvizarin	HMDB
Atemoyacin a	HMDB
Squamocin e	HMDB
Parviflorin	MeSH

Chemical Formula

C₃₅H₆₂O₇

Average Molecular Weight

594.8626

Monoisotopic Molecular Weight

594.449554338

IUPAC Name

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

Traditional Name

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

CAS Registry Number

152378-19-3

SMILES

CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCC(O)CC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3

InChI Key

YVZIPERWMPDEIZ-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040708)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040708)

Source

Endogenous

Endogenous (HMDB: HMDB0040708)

Plant

Plant (HMDB: HMDB0040708)

Animal

Animal (HMDB: HMDB0040708)

Exogenous

Food

Food (HMDB: HMDB0040708)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0040708)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040708)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040708)

Lipid metabolism pathway (HMDB: HMDB0040708)

Cellular process

Cell signaling (HMDB: HMDB0040708)

Biochemical process

Lipid transport (HMDB: HMDB0040708)

Role

Biological role

Energy source (HMDB: HMDB0040708)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040708)

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	7.6e-05 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	0.00087 g/L	ALOGPS
logP	6.38	ALOGPS
logP	7.79	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-2.7	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	73.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	248.803	31661259
DarkChem	[M-H]-	242.454	31661259
DeepCCS	[M+H]+	255.446	30932474
DeepCCS	[M-H]-	253.088	30932474
DeepCCS	[M-2H]-	285.972	30932474
DeepCCS	[M+Na]+	261.539	30932474
AllCCS	[M+H]+	268.8	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.53 minutes	32390414
Predicted by Siyang on May 30, 2022	25.0757 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.22 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	71.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4621.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	357.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	304.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	769.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1291.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	968.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	188.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2439.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	840.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2570.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	802.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	612.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	284.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	418.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Parviflorin	CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCC(O)CC1=CC(C)OC1=O	4644.1	Standard polar	33892256
Parviflorin	CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCC(O)CC1=CC(C)OC1=O	4163.0	Standard non polar	33892256
Parviflorin	CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCC(O)CC1=CC(C)OC1=O	4447.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Parviflorin,1TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1	4606.2	Semi standard non polar	33892256
Parviflorin,1TMS,isomer #2	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4606.2	Semi standard non polar	33892256
Parviflorin,1TMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4593.6	Semi standard non polar	33892256
Parviflorin,2TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4559.8	Semi standard non polar	33892256
Parviflorin,2TMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4540.4	Semi standard non polar	33892256
Parviflorin,2TMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4540.3	Semi standard non polar	33892256
Parviflorin,3TMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4475.5	Semi standard non polar	33892256
Parviflorin,1TBDMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1	4817.2	Semi standard non polar	33892256
Parviflorin,1TBDMS,isomer #2	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4817.3	Semi standard non polar	33892256
Parviflorin,1TBDMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4815.3	Semi standard non polar	33892256
Parviflorin,2TBDMS,isomer #1	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(CCCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4985.3	Semi standard non polar	33892256
Parviflorin,2TBDMS,isomer #2	CCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4975.6	Semi standard non polar	33892256
Parviflorin,2TBDMS,isomer #3	CCCCCCCCCCC(O)C1CCC(C2CCC(C(CCCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)O1	4975.5	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 - Parviflorin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0229-1677940000-4955540aed8f60fddccd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parviflorin GC-MS (1 TMS) - 70eV, Positive	splash10-0ff0-3029223000-e0fce53e20e13a3095f2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parviflorin GC-MS ("Parviflorin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parviflorin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parviflorin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parviflorin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parviflorin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parviflorin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parviflorin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parviflorin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parviflorin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parviflorin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parviflorin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parviflorin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parviflorin 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 - Parviflorin 10V, Positive-QTOF	splash10-004j-0011090000-9d363a5cf2c5635147fa	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parviflorin 20V, Positive-QTOF	splash10-054o-1921430000-90f1d04c97ad3f70b5bb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parviflorin 40V, Positive-QTOF	splash10-014u-9832210000-ef5463b2631d30e8b14a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parviflorin 10V, Negative-QTOF	splash10-0006-0000090000-7552d67c907f4640897f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parviflorin 20V, Negative-QTOF	splash10-0002-9312250000-8881afa91989003b3a5e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parviflorin 40V, Negative-QTOF	splash10-01q9-3495320000-7d555c648d3d42edfb6f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parviflorin 10V, Negative-QTOF	splash10-0006-2100190000-6ea5f736c6f8d2a1469e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parviflorin 20V, Negative-QTOF	splash10-0006-3432690000-f6f09a86ed9a41e207d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parviflorin 40V, Negative-QTOF	splash10-0309-9314430000-93fd0d4abce52e6cef81	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parviflorin 10V, Positive-QTOF	splash10-0ar0-1100490000-2bc181defb54924d95ef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parviflorin 20V, Positive-QTOF	splash10-0ar1-4100390000-a5d539fae2175a86cc36	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parviflorin 40V, Positive-QTOF	splash10-05ng-9100000000-acad210bce9896e0c1ed	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020512

KNApSAcK ID

C00044281

Chemspider ID

8501626

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10326164

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1885681

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 Parviflorin (HMDB0040708)

MOL for HMDB0040708 (Parviflorin)

3D MOL for HMDB0040708 (Parviflorin)

3D SDF for HMDB0040708 (Parviflorin)

3D-SDF for HMDB0040708 (Parviflorin)

PDB for HMDB0040708 (Parviflorin)

3D PDB for HMDB0040708 (Parviflorin)

SMILES for HMDB0040708 (Parviflorin)

INCHI for HMDB0040708 (Parviflorin)

Structure for HMDB0040708 (Parviflorin)

3D Structure for HMDB0040708 (Parviflorin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra