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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:14:59 UTC

Update Date

2022-03-07 02:57:04 UTC

HMDB ID

HMDB0041557

Secondary Accession Numbers

HMDB41557

Metabolite Identification

Common Name

Foeniculoside III

Description

Foeniculoside III belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Foeniculoside III has been detected, but not quantified in, fennels (Foeniculum vulgare) and herbs and spices. This could make foeniculoside III a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Foeniculoside III.

Structure

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


  Mrv0541 05061312452D          

 73 82  0  0  0  0            999 V2000
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   -3.1560    1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201    0.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END

HMDB0041557
     RDKit          3D
Foeniculoside III
125134  0  0  0  0  0  0  0  0999 V2000
   -4.5124   -2.1618    1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -1.8269    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -2.4164   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -1.8459   -0.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -1.6831   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -2.7649   -2.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -2.6336   -2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -3.8349   -2.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -3.8695   -3.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -5.0660   -3.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9273   -0.7134    3.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1614   -2.8560    4.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312452D          

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M  END
> <DATABASE_ID>
HMDB0041557

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3)C(=C2)C2C(OC3=C2C(\C=C\C2=CC=C(O)C=C2)=CC(O)=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H52O19/c55-22-39-45(62)47(64)49(66)53(72-39)68-34-17-28(16-32(60)18-34)42-43-36(20-35(69-54-50(67)48(65)46(63)40(23-56)73-54)21-38(43)71-51(42)25-5-11-30(58)12-6-25)44-41-27(4-1-24-2-9-29(57)10-3-24)15-33(61)19-37(41)70-52(44)26-7-13-31(59)14-8-26/h1-21,39-40,42,44-67H,22-23H2/b4-1+

> <INCHI_KEY>
VAKPECSFQPSYGO-DAFODLJHSA-N

> <FORMULA>
C54H52O19

> <MOLECULAR_WEIGHT>
1004.9793

> <EXACT_MASS>
1004.310279482

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
101.55184913492317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.982461867000001

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.14702242692916

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.747801831534893

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465892609448

> <JCHEM_POLAR_SURFACE_AREA>
318.37

> <JCHEM_REFRACTIVITY>
256.9123

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041557
     RDKit          3D
Foeniculoside III
125134  0  0  0  0  0  0  0  0999 V2000
   -4.5124   -2.1618    1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -1.8269    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -2.4164   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -1.8459   -0.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -1.6831   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -2.7649   -2.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -2.6336   -2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -3.8349   -2.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -3.8695   -3.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -5.0660   -3.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -2.6604   -3.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866   -1.4605   -3.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -0.1446   -3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    0.1555   -1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -0.7311   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -0.8219   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1928    7.0916   -1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4009    5.1209   -2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -1.4042   -2.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -0.4362   -3.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.8591   -5.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.6330   -5.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -1.0118   -7.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8436   -2.0092   -9.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.8388   -6.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -1.4736   -5.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -1.5016   -2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4894   -3.7508   -3.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2511   -2.1302    3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -0.0125    4.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2283    1.1634    6.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    1.4401    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.7807   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    1.0873    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5900    0.4108    4.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -5.897   0.483   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.437   0.487   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.204   1.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.431   3.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.891   3.150   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.124   1.815   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.744   1.825   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.584   1.812   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.684   0.562   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.214   1.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.214   2.571   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.684   3.050   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.117   0.261   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.452   1.032   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.452   2.571   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.117   3.342   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.081  -0.926   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.569  -1.333   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.964  -2.827   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.864  -3.917   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.373  -3.513   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.982  -2.019   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.786   3.340   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.450  -3.231   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.608  -5.036   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.340  -1.039   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.110  -2.566   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.490  -3.257   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.568  -2.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.854  -0.799   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.102  -2.230   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.922  -0.937   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.212   0.419   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.678   0.479   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.338  -3.899   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.197  -3.908   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.958  -5.244   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.189  -6.578   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.351  -6.577   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.119  -5.243   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.957  -7.913   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.077   1.967   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.564   2.366   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.964   3.851   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.458   4.233   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.874   5.718   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.793   6.820   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.292   6.432   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.877   4.941   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.193   8.308   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.463  -0.939   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -6.842  -4.720   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.329  -5.124   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.721  -6.613   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.628  -7.698   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.142  -7.294   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.750  -5.805   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.207  -7.018   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -11.301  -5.933   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -4.263  -5.401   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -5.049  -8.379   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -8.021  -9.187   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.786   4.880   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.453   5.651   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.453   7.191   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.787   7.960   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.120   7.190   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       4.120   5.650   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       5.454   7.960   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       5.455   9.500   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       0.119   4.881   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.787   9.500   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       0.119   7.961   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    8                                                  
CONECT    7    3                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12   16                                                  
CONECT   12    8   11                                                       
CONECT   13   10   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   11   15                                                       
CONECT   17    9   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   17   21                                                       
CONECT   23   15   63                                                       
CONECT   24   19   52                                                       
CONECT   25   21                                                            
CONECT   26   13   27   30                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   26   29   34                                                  
CONECT   31   29   32                                                       
CONECT   32   31   33   51                                                  
CONECT   33   32   34                                                       
CONECT   34   30   33   42                                                  
CONECT   35   27   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   35   39                                                       
CONECT   41   38                                                            
CONECT   42   34   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   44   48                                                       
CONECT   50   47                                                            
CONECT   51   32                                                            
CONECT   52   24   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   58                                                  
CONECT   55   54   56   62                                                  
CONECT   56   55   57   61                                                  
CONECT   57   52   56   60                                                  
CONECT   58   54   59                                                       
CONECT   59   58                                                            
CONECT   60   57                                                            
CONECT   61   56                                                            
CONECT   62   55                                                            
CONECT   63   23   64   68                                                  
CONECT   64   63   65   71                                                  
CONECT   65   64   66   73                                                  
CONECT   66   65   67   72                                                  
CONECT   67   66   68   69                                                  
CONECT   68   63   67                                                       
CONECT   69   67   70                                                       
CONECT   70   69                                                            
CONECT   71   64                                                            
CONECT   72   66                                                            
CONECT   73   65                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  164    0
END

COMPND    HMDB0041557
HETATM    1  O1  UNL     1      -4.512  -2.162   1.906  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.376  -1.827   0.874  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.723  -2.416  -0.416  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.523  -1.846  -0.552  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.914  -1.683  -1.725  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.073  -2.765  -2.097  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.778  -2.634  -2.552  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.172  -3.835  -2.945  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.113  -3.870  -3.418  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.706  -5.066  -3.806  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.827  -2.660  -3.503  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.287  -1.460  -3.132  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.048  -0.145  -3.159  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.458   0.155  -1.749  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.519  -0.731  -1.500  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.045  -0.822  -0.245  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.553  -0.038   0.826  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.133  -0.203   2.055  1.00  0.00           O  
HETATM   19  C14 UNL     1       3.652   0.313   3.260  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.927  -0.713   3.921  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.594  -1.369   4.892  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.161  -2.856   4.881  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.787  -2.977   5.068  1.00  0.00           O  
HETATM   24  C17 UNL     1       5.078  -1.411   4.645  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.314  -2.040   3.429  1.00  0.00           O  
HETATM   26  C18 UNL     1       5.670  -0.027   4.681  1.00  0.00           C  
HETATM   27  O9  UNL     1       5.972   0.359   5.984  1.00  0.00           O  
HETATM   28  C19 UNL     1       4.661   0.975   4.137  1.00  0.00           C  
HETATM   29  O10 UNL     1       4.015   1.639   5.206  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.539   0.806   0.524  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.938   0.956  -0.762  1.00  0.00           C  
HETATM   32  C22 UNL     1       0.969   2.002  -0.975  1.00  0.00           C  
HETATM   33  C23 UNL     1      -0.455   1.880  -0.953  1.00  0.00           C  
HETATM   34  C24 UNL     1      -1.437   1.541  -0.027  1.00  0.00           C  
HETATM   35  C25 UNL     1      -1.088   1.166   1.346  1.00  0.00           C  
HETATM   36  C26 UNL     1      -1.962   0.896   2.288  1.00  0.00           C  
HETATM   37  C27 UNL     1      -1.558   0.528   3.634  1.00  0.00           C  
HETATM   38  C28 UNL     1      -0.271   0.392   4.088  1.00  0.00           C  
HETATM   39  C29 UNL     1      -0.006   0.054   5.415  1.00  0.00           C  
HETATM   40  C30 UNL     1      -1.000  -0.157   6.314  1.00  0.00           C  
HETATM   41  O11 UNL     1      -0.757  -0.496   7.632  1.00  0.00           O  
HETATM   42  C31 UNL     1      -2.312  -0.028   5.886  1.00  0.00           C  
HETATM   43  C32 UNL     1      -2.551   0.305   4.580  1.00  0.00           C  
HETATM   44  C33 UNL     1      -2.778   1.593  -0.354  1.00  0.00           C  
HETATM   45  C34 UNL     1      -3.212   1.982  -1.612  1.00  0.00           C  
HETATM   46  O12 UNL     1      -4.570   2.022  -1.903  1.00  0.00           O  
HETATM   47  C35 UNL     1      -2.240   2.311  -2.508  1.00  0.00           C  
HETATM   48  C36 UNL     1      -0.902   2.272  -2.218  1.00  0.00           C  
HETATM   49  O13 UNL     1       0.180   2.589  -3.026  1.00  0.00           O  
HETATM   50  C37 UNL     1       1.312   2.863  -2.208  1.00  0.00           C  
HETATM   51  C38 UNL     1       1.298   4.310  -1.931  1.00  0.00           C  
HETATM   52  C39 UNL     1       0.160   4.918  -1.474  1.00  0.00           C  
HETATM   53  C40 UNL     1       0.094   6.305  -1.230  1.00  0.00           C  
HETATM   54  C41 UNL     1       1.193   7.092  -1.447  1.00  0.00           C  
HETATM   55  O14 UNL     1       1.166   8.471  -1.215  1.00  0.00           O  
HETATM   56  C42 UNL     1       2.333   6.466  -1.905  1.00  0.00           C  
HETATM   57  C43 UNL     1       2.401   5.121  -2.145  1.00  0.00           C  
HETATM   58  O15 UNL     1       3.874  -1.404  -2.703  1.00  0.00           O  
HETATM   59  C44 UNL     1       3.441  -0.436  -3.706  1.00  0.00           C  
HETATM   60  C45 UNL     1       3.548  -0.859  -5.073  1.00  0.00           C  
HETATM   61  C46 UNL     1       2.498  -0.633  -5.938  1.00  0.00           C  
HETATM   62  C47 UNL     1       2.600  -1.012  -7.250  1.00  0.00           C  
HETATM   63  C48 UNL     1       3.727  -1.620  -7.751  1.00  0.00           C  
HETATM   64  O16 UNL     1       3.844  -2.009  -9.091  1.00  0.00           O  
HETATM   65  C49 UNL     1       4.767  -1.839  -6.873  1.00  0.00           C  
HETATM   66  C50 UNL     1       4.692  -1.474  -5.568  1.00  0.00           C  
HETATM   67  C51 UNL     1      -0.034  -1.502  -2.660  1.00  0.00           C  
HETATM   68  C52 UNL     1      -3.858  -1.492  -2.900  1.00  0.00           C  
HETATM   69  O17 UNL     1      -3.130  -1.746  -4.071  1.00  0.00           O  
HETATM   70  C53 UNL     1      -5.004  -2.449  -2.837  1.00  0.00           C  
HETATM   71  O18 UNL     1      -4.489  -3.751  -3.010  1.00  0.00           O  
HETATM   72  C54 UNL     1      -5.719  -2.303  -1.523  1.00  0.00           C  
HETATM   73  O19 UNL     1      -6.287  -1.025  -1.487  1.00  0.00           O  
HETATM   74  H1  UNL     1      -3.896  -1.444   2.173  1.00  0.00           H  
HETATM   75  H2  UNL     1      -6.400  -2.182   0.999  1.00  0.00           H  
HETATM   76  H3  UNL     1      -5.445  -0.716   0.753  1.00  0.00           H  
HETATM   77  H4  UNL     1      -4.602  -3.511  -0.129  1.00  0.00           H  
HETATM   78  H5  UNL     1      -2.199  -0.800  -1.699  1.00  0.00           H  
HETATM   79  H6  UNL     1      -0.706  -4.774  -2.887  1.00  0.00           H  
HETATM   80  H7  UNL     1       2.632  -5.118  -4.152  1.00  0.00           H  
HETATM   81  H8  UNL     1       2.816  -2.795  -3.898  1.00  0.00           H  
HETATM   82  H9  UNL     1       1.492   0.550  -3.697  1.00  0.00           H  
HETATM   83  H10 UNL     1       4.870  -1.506  -0.028  1.00  0.00           H  
HETATM   84  H11 UNL     1       2.832   1.085   3.088  1.00  0.00           H  
HETATM   85  H12 UNL     1       3.348  -1.021   5.924  1.00  0.00           H  
HETATM   86  H13 UNL     1       3.635  -3.414   5.722  1.00  0.00           H  
HETATM   87  H14 UNL     1       3.448  -3.310   3.937  1.00  0.00           H  
HETATM   88  H15 UNL     1       1.285  -2.691   4.249  1.00  0.00           H  
HETATM   89  H16 UNL     1       5.548  -2.076   5.412  1.00  0.00           H  
HETATM   90  H17 UNL     1       6.251  -2.130   3.191  1.00  0.00           H  
HETATM   91  H18 UNL     1       6.559  -0.012   4.049  1.00  0.00           H  
HETATM   92  H19 UNL     1       6.744  -0.159   6.348  1.00  0.00           H  
HETATM   93  H20 UNL     1       5.208   1.723   3.571  1.00  0.00           H  
HETATM   94  H21 UNL     1       4.228   1.163   6.070  1.00  0.00           H  
HETATM   95  H22 UNL     1       2.155   1.440   1.307  1.00  0.00           H  
HETATM   96  H23 UNL     1       1.209   2.781  -0.136  1.00  0.00           H  
HETATM   97  H24 UNL     1      -0.060   1.087   1.637  1.00  0.00           H  
HETATM   98  H25 UNL     1      -3.045   0.955   2.059  1.00  0.00           H  
HETATM   99  H26 UNL     1       0.539   0.547   3.401  1.00  0.00           H  
HETATM  100  H27 UNL     1       1.011  -0.038   5.710  1.00  0.00           H  
HETATM  101  H28 UNL     1      -0.681  -1.488   7.895  1.00  0.00           H  
HETATM  102  H29 UNL     1      -3.090  -0.195   6.602  1.00  0.00           H  
HETATM  103  H30 UNL     1      -3.590   0.411   4.249  1.00  0.00           H  
HETATM  104  H31 UNL     1      -3.563   1.329   0.341  1.00  0.00           H  
HETATM  105  H32 UNL     1      -5.290   1.784  -1.257  1.00  0.00           H  
HETATM  106  H33 UNL     1      -2.561   2.618  -3.503  1.00  0.00           H  
HETATM  107  H34 UNL     1       2.264   2.523  -2.645  1.00  0.00           H  
HETATM  108  H35 UNL     1      -0.770   4.414  -1.255  1.00  0.00           H  
HETATM  109  H36 UNL     1      -0.807   6.772  -0.874  1.00  0.00           H  
HETATM  110  H37 UNL     1       1.421   8.813  -0.273  1.00  0.00           H  
HETATM  111  H38 UNL     1       3.204   7.098  -2.074  1.00  0.00           H  
HETATM  112  H39 UNL     1       3.284   4.596  -2.506  1.00  0.00           H  
HETATM  113  H40 UNL     1       4.035   0.499  -3.480  1.00  0.00           H  
HETATM  114  H41 UNL     1       1.570  -0.152  -5.595  1.00  0.00           H  
HETATM  115  H42 UNL     1       1.773  -0.838  -7.944  1.00  0.00           H  
HETATM  116  H43 UNL     1       3.571  -2.908  -9.440  1.00  0.00           H  
HETATM  117  H44 UNL     1       5.650  -2.324  -7.306  1.00  0.00           H  
HETATM  118  H45 UNL     1       5.505  -1.649  -4.888  1.00  0.00           H  
HETATM  119  H46 UNL     1      -0.480  -0.566  -2.377  1.00  0.00           H  
HETATM  120  H47 UNL     1      -4.210  -0.425  -2.962  1.00  0.00           H  
HETATM  121  H48 UNL     1      -3.027  -2.684  -4.286  1.00  0.00           H  
HETATM  122  H49 UNL     1      -5.691  -2.215  -3.682  1.00  0.00           H  
HETATM  123  H50 UNL     1      -5.206  -4.441  -2.881  1.00  0.00           H  
HETATM  124  H51 UNL     1      -6.476  -3.115  -1.449  1.00  0.00           H  
HETATM  125  H52 UNL     1      -6.206  -0.585  -2.374  1.00  0.00           H  
CONECT    1    2   74
CONECT    2    3   75   76
CONECT    3    4   72   77
CONECT    4    5
CONECT    5    6   68   78
CONECT    6    7
CONECT    7    8    8   67
CONECT    8    9   79
CONECT    9   10   11   11
CONECT   10   80
CONECT   11   12   81
CONECT   12   13   67   67
CONECT   13   14   59   82
CONECT   14   15   31   31
CONECT   15   16   16   58
CONECT   16   17   83
CONECT   17   18   30   30
CONECT   18   19
CONECT   19   20   28   84
CONECT   20   21
CONECT   21   22   24   85
CONECT   22   23   86   87
CONECT   23   88
CONECT   24   25   26   89
CONECT   25   90
CONECT   26   27   28   91
CONECT   27   92
CONECT   28   29   93
CONECT   29   94
CONECT   30   31   95
CONECT   31   32
CONECT   32   33   50   96
CONECT   33   34   48   48
CONECT   34   35   44   44
CONECT   35   36   36   97
CONECT   36   37   98
CONECT   37   38   38   43
CONECT   38   39   99
CONECT   39   40   40  100
CONECT   40   41   42
CONECT   41  101
CONECT   42   43   43  102
CONECT   43  103
CONECT   44   45  104
CONECT   45   46   47   47
CONECT   46  105
CONECT   47   48  106
CONECT   48   49
CONECT   49   50
CONECT   50   51  107
CONECT   51   52   52   57
CONECT   52   53  108
CONECT   53   54   54  109
CONECT   54   55   56
CONECT   55  110
CONECT   56   57   57  111
CONECT   57  112
CONECT   58   59
CONECT   59   60  113
CONECT   60   61   61   66
CONECT   61   62  114
CONECT   62   63   63  115
CONECT   63   64   65
CONECT   64  116
CONECT   65   66   66  117
CONECT   66  118
CONECT   67  119
CONECT   68   69   70  120
CONECT   69  121
CONECT   70   71   72  122
CONECT   71  123
CONECT   72   73  124
CONECT   73  125
END

HMDB0041557
     RDKit          3D
Foeniculoside III
125134  0  0  0  0  0  0  0  0999 V2000
   -4.5124   -2.1618    1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -1.8269    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -2.4164   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -1.8459   -0.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -1.6831   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -2.7649   -2.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -2.6336   -2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -3.8349   -2.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -3.8695   -3.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -5.0660   -3.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -2.6604   -3.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866   -1.4605   -3.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -0.1446   -3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    0.1555   -1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -0.7311   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -0.8219   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -0.0385    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329   -0.2029    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    0.3133    3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -0.7134    3.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -1.3690    4.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614   -2.8560    4.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -2.9768    5.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -1.4111    4.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   -2.0403    3.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697   -0.0271    4.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720    0.3591    5.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    0.9753    4.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    1.6388    5.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7571   -0.4959    7.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -0.0279    5.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7780    1.5932   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    1.9822   -1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5699    2.0220   -1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    2.3115   -2.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    2.2724   -2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    2.5888   -3.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2982    4.3100   -1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598    4.9181   -1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937    6.3045   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    7.0916   -1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    8.4707   -1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    6.4661   -1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    5.1209   -2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -1.4042   -2.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5480   -0.8591   -5.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8436   -2.0092   -9.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.8388   -6.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4894   -3.7508   -3.0096 O   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

Not Available

Chemical Formula

C₅₄H₅₂O₁₉

Average Molecular Weight

1004.9793

Monoisotopic Molecular Weight

1004.310279482

IUPAC Name

2-({4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

168010-12-6

SMILES

OCC1OC(OC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3)C(=C2)C2C(OC3=C2C(\C=C\C2=CC=C(O)C=C2)=CC(O)=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C54H52O19/c55-22-39-45(62)47(64)49(66)53(72-39)68-34-17-28(16-32(60)18-34)42-43-36(20-35(69-54-50(67)48(65)46(63)40(23-56)73-54)21-38(43)71-51(42)25-5-11-30(58)12-6-25)44-41-27(4-1-24-2-9-29(57)10-3-24)15-33(61)19-37(41)70-52(44)26-7-13-31(59)14-8-26/h1-21,39-40,42,44-67H,22-23H2/b4-1+

InChI Key

VAKPECSFQPSYGO-DAFODLJHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Stilbene glycoside
1-phenylcoumaran
Phenolic glycoside
Stilbene
O-glycosyl compound
Glycosyl compound
Coumaran
Styrene
Phenoxy compound
Phenol ether
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monosaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041557)

Cellular substructure

Membrane (HMDB: HMDB0041557)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041557)

Source

Exogenous

Food

Food (HMDB: HMDB0041557)

Herb and spice

Herb

Fennel (FooDB: FOOD00082)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041557)

Not Available

Nutrient (HMDB: HMDB0041557)

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	0.0018 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	0.037 g/L	ALOGPS
logP	3.51	ALOGPS
logP	3.98	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	318.37 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	256.91 m³·mol⁻¹	ChemAxon
Polarizability	101.55 Å³	ChemAxon
Number of Rings	10	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
DeepCCS	[M+H]+	309.786	30932474
DeepCCS	[M-H]-	308.062	30932474
DeepCCS	[M-2H]-	342.096	30932474
DeepCCS	[M+Na]+	316.054	30932474
AllCCS	[M+H]+	301.1	32859911
AllCCS	[M+H-H2O]+	301.6	32859911
AllCCS	[M+NH4]+	300.6	32859911
AllCCS	[M+Na]+	300.4	32859911
AllCCS	[M-H]-	280.7	32859911
AllCCS	[M+Na-2H]-	286.2	32859911
AllCCS	[M+HCOO]-	292.3	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside III 10V, Positive-QTOF	splash10-004u-1100002093-0886081727063c5fe344	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside III 20V, Positive-QTOF	splash10-004i-0200009261-d7e92a69644520cdd8bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside III 40V, Positive-QTOF	splash10-024r-0700058942-17c5fd0a911fc2b9857f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside III 10V, Negative-QTOF	splash10-0ukc-6100000293-9a9c27ee54915e94fa5e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside III 20V, Negative-QTOF	splash10-0096-1100002192-9028a321ced773242d12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside III 40V, Negative-QTOF	splash10-00bc-3200009350-881ea15c16f2d12bcb3e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside III 10V, Positive-QTOF	splash10-0a4u-6100000095-21a9c4c898a6c6536282	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside III 20V, Positive-QTOF	splash10-003g-1100003396-7b7f39a773bf04fb69bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside III 40V, Positive-QTOF	splash10-0006-7200000093-ab32c7aa5c3cd3f74b38	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside III 10V, Negative-QTOF	splash10-0udl-6100003090-a232803b79d80e6290ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside III 20V, Negative-QTOF	splash10-0096-3000004092-ec4c3f897ffe7a244639	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside III 40V, Negative-QTOF	splash10-004i-1000009120-9110e8a249775000bfc6	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB021542

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753167

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1893381

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Foeniculoside III (HMDB0041557)

MOL for HMDB0041557 (Foeniculoside III)

3D MOL for HMDB0041557 (Foeniculoside III)

3D SDF for HMDB0041557 (Foeniculoside III)

3D-SDF for HMDB0041557 (Foeniculoside III)

PDB for HMDB0041557 (Foeniculoside III)

3D PDB for HMDB0041557 (Foeniculoside III)

SMILES for HMDB0041557 (Foeniculoside III)

INCHI for HMDB0041557 (Foeniculoside III)

Structure for HMDB0041557 (Foeniculoside III)

3D Structure for HMDB0041557 (Foeniculoside III)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra