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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:55:14 UTC

Update Date

2022-03-07 02:56:12 UTC

HMDB ID

HMDB0039454

Secondary Accession Numbers

HMDB39454

Metabolite Identification

Common Name

Argenteane

Description

Argenteane belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. Argenteane has been detected, but not quantified in, herbs and spices. This could make argenteane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Argenteane.

Structure

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


  Mrv0541 05061311092D          

 48 53  0  0  0  0            999 V2000
   13.2815   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5671    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4249   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4089   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2815   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
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 47 35  1  0  0  0  0
 48 22  1  0  0  0  0
 48 36  1  0  0  0  0
M  END

HMDB0039454
     RDKit          3D
Argenteane
 94 99  0  0  0  0  0  0  0  0999 V2000
    3.9614   -5.6426   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -5.4334    0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -4.1612    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -3.1291    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -1.8653    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -0.7837    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -0.1470   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -1.1257   -1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    1.0393   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130    1.6646   -2.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    0.6493   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.8509   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    2.2616   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6161    4.1225   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1999    2.6080    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2376    5.6328    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3859    5.2663   -0.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -1.6429    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -2.6743    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774   -2.4089    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311092D          

 48 53  0  0  0  0            999 V2000
   13.2815   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5671    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5658   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039454

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=CC(=C1O)C1=C(O)C(OC)=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O8/c1-23(11-27-7-9-33-35(17-27)47-21-45-33)25(3)13-29-15-31(39(41)37(19-29)43-5)32-16-30(20-38(44-6)40(32)42)14-26(4)24(2)12-28-8-10-34-36(18-28)48-22-46-34/h7-10,15-20,23-26,41-42H,11-14,21-22H2,1-6H3

> <INCHI_KEY>
CZIXJKXAQLINMJ-UHFFFAOYSA-N

> <FORMULA>
C40H46O8

> <MOLECULAR_WEIGHT>
654.7884

> <EXACT_MASS>
654.319268448

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
72.90184201466275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-{5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-hydroxy-3-methoxyphenyl}-6-methoxyphenol

> <ALOGPS_LOGP>
7.42

> <JCHEM_LOGP>
9.943541368

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.360872684033074

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.504276494369595

> <JCHEM_PKA_STRONGEST_BASIC>
-4.206743506689234

> <JCHEM_POLAR_SURFACE_AREA>
95.84000000000002

> <JCHEM_REFRACTIVITY>
184.89100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-{5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-hydroxy-3-methoxyphenyl}-6-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039454
     RDKit          3D
Argenteane
 94 99  0  0  0  0  0  0  0  0999 V2000
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    4.6304    1.0393   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130    1.6646   -2.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    0.6493   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.8509   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    2.2616   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 15  1  0
 37 32  1  0
 40 35  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 13 65  1  0
 14 66  1  0
 17 67  1  0
 19 68  1  0
 19 69  1  0
 21 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  0
 34 85  1  0
 37 86  1  0
 39 87  1  0
 39 88  1  0
 41 89  1  0
 44 90  1  0
 44 91  1  0
 44 92  1  0
 46 93  1  0
 48 94  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      24.792  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.459   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.124   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.790  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.460  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.793  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.126   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.125  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.789   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.457  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.456   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.793   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.791   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.123  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.497  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.792  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.459   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.460  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.791   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.123  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.124   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.790  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.127  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.127  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.457   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.456  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.124   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.790  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.790   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      18.124  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      19.457   3.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      15.456  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      31.591  -2.786   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      31.591  -0.294   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7    9   27                                                       
CONECT    8   10   28                                                       
CONECT    9    7   33                                                       
CONECT   10    8   34                                                       
CONECT   11   23   27                                                       
CONECT   12   24   28                                                       
CONECT   13   25   29                                                       
CONECT   14   26   30                                                       
CONECT   15   29   31                                                       
CONECT   16   30   32                                                       
CONECT   17   27   35                                                       
CONECT   18   28   36                                                       
CONECT   19   29   37                                                       
CONECT   20   30   38                                                       
CONECT   21   45   47                                                       
CONECT   22   46   48                                                       
CONECT   23    1   11   25                                                  
CONECT   24    2   12   26                                                  
CONECT   25    3   13   23                                                  
CONECT   26    4   14   24                                                  
CONECT   27    7   11   17                                                  
CONECT   28    8   12   18                                                  
CONECT   29   13   15   19                                                  
CONECT   30   14   16   20                                                  
CONECT   31   15   32   39                                                  
CONECT   32   16   31   40                                                  
CONECT   33    9   35   45                                                  
CONECT   34   10   36   46                                                  
CONECT   35   17   33   47                                                  
CONECT   36   18   34   48                                                  
CONECT   37   19   39   43                                                  
CONECT   38   20   40   44                                                  
CONECT   39   31   37   41                                                  
CONECT   40   32   38   42                                                  
CONECT   41   39                                                            
CONECT   42   40                                                            
CONECT   43    5   37                                                       
CONECT   44    6   38                                                       
CONECT   45   21   33                                                       
CONECT   46   22   34                                                       
CONECT   47   21   35                                                       
CONECT   48   22   36                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0039454
HETATM    1  C1  UNL     1       3.961  -5.643  -0.357  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.618  -5.433   0.006  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.194  -4.161   0.343  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.101  -3.129   0.316  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.669  -1.865   0.654  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.685  -0.784   0.605  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.698  -0.147  -0.749  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.020  -1.126  -1.859  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.630   1.039  -0.802  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.613   1.665  -2.201  1.00  0.00           C  
HETATM   11  C10 UNL     1       6.060   0.649  -0.542  1.00  0.00           C  
HETATM   12  C11 UNL     1       6.948   1.851  -0.608  1.00  0.00           C  
HETATM   13  C12 UNL     1       7.552   2.262  -1.773  1.00  0.00           C  
HETATM   14  C13 UNL     1       8.362   3.368  -1.792  1.00  0.00           C  
HETATM   15  C14 UNL     1       8.616   4.123  -0.664  1.00  0.00           C  
HETATM   16  C15 UNL     1       8.014   3.719   0.515  1.00  0.00           C  
HETATM   17  C16 UNL     1       7.200   2.608   0.533  1.00  0.00           C  
HETATM   18  O2  UNL     1       8.418   4.625   1.488  1.00  0.00           O  
HETATM   19  C17 UNL     1       9.238   5.633   0.932  1.00  0.00           C  
HETATM   20  O3  UNL     1       9.386   5.266  -0.424  1.00  0.00           O  
HETATM   21  C18 UNL     1       1.359  -1.643   1.011  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.416  -2.674   1.046  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.977  -2.409   1.377  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.995  -2.796   0.525  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.333  -2.530   0.814  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.393  -2.953  -0.108  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.754  -1.964  -1.168  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.860  -2.653  -1.992  1.00  0.00           C  
HETATM   29  C26 UNL     1      -5.247  -0.649  -0.635  1.00  0.00           C  
HETATM   30  C27 UNL     1      -6.474  -0.753   0.197  1.00  0.00           C  
HETATM   31  C28 UNL     1      -5.408   0.383  -1.688  1.00  0.00           C  
HETATM   32  C29 UNL     1      -5.887   1.681  -1.224  1.00  0.00           C  
HETATM   33  C30 UNL     1      -7.246   1.927  -1.216  1.00  0.00           C  
HETATM   34  C31 UNL     1      -7.751   3.153  -0.776  1.00  0.00           C  
HETATM   35  C32 UNL     1      -6.900   4.142  -0.340  1.00  0.00           C  
HETATM   36  C33 UNL     1      -5.542   3.898  -0.347  1.00  0.00           C  
HETATM   37  C34 UNL     1      -5.033   2.672  -0.787  1.00  0.00           C  
HETATM   38  O4  UNL     1      -4.888   5.022   0.129  1.00  0.00           O  
HETATM   39  C35 UNL     1      -5.888   5.860   0.678  1.00  0.00           C  
HETATM   40  O5  UNL     1      -7.129   5.426   0.141  1.00  0.00           O  
HETATM   41  C36 UNL     1      -3.637  -1.867   1.973  1.00  0.00           C  
HETATM   42  C37 UNL     1      -2.656  -1.450   2.870  1.00  0.00           C  
HETATM   43  O6  UNL     1      -2.970  -0.775   4.048  1.00  0.00           O  
HETATM   44  C38 UNL     1      -4.333  -0.514   4.323  1.00  0.00           C  
HETATM   45  C39 UNL     1      -1.350  -1.746   2.525  1.00  0.00           C  
HETATM   46  O7  UNL     1      -0.372  -1.339   3.402  1.00  0.00           O  
HETATM   47  C40 UNL     1       0.852  -3.931   0.709  1.00  0.00           C  
HETATM   48  O8  UNL     1       0.001  -5.024   0.716  1.00  0.00           O  
HETATM   49  H1  UNL     1       4.153  -6.738  -0.518  1.00  0.00           H  
HETATM   50  H2  UNL     1       4.651  -5.348   0.472  1.00  0.00           H  
HETATM   51  H3  UNL     1       4.267  -5.064  -1.252  1.00  0.00           H  
HETATM   52  H4  UNL     1       4.134  -3.341   0.029  1.00  0.00           H  
HETATM   53  H5  UNL     1       3.521  -0.007   1.369  1.00  0.00           H  
HETATM   54  H6  UNL     1       4.706  -1.209   0.793  1.00  0.00           H  
HETATM   55  H7  UNL     1       2.669   0.234  -0.948  1.00  0.00           H  
HETATM   56  H8  UNL     1       5.076  -1.422  -1.888  1.00  0.00           H  
HETATM   57  H9  UNL     1       3.341  -1.978  -1.839  1.00  0.00           H  
HETATM   58  H10 UNL     1       3.822  -0.570  -2.809  1.00  0.00           H  
HETATM   59  H11 UNL     1       4.333   1.795  -0.070  1.00  0.00           H  
HETATM   60  H12 UNL     1       5.153   2.625  -2.182  1.00  0.00           H  
HETATM   61  H13 UNL     1       5.100   1.009  -2.946  1.00  0.00           H  
HETATM   62  H14 UNL     1       3.546   1.794  -2.534  1.00  0.00           H  
HETATM   63  H15 UNL     1       6.154   0.151   0.443  1.00  0.00           H  
HETATM   64  H16 UNL     1       6.457  -0.047  -1.311  1.00  0.00           H  
HETATM   65  H17 UNL     1       7.381   1.693  -2.694  1.00  0.00           H  
HETATM   66  H18 UNL     1       8.847   3.699  -2.721  1.00  0.00           H  
HETATM   67  H19 UNL     1       6.719   2.282   1.460  1.00  0.00           H  
HETATM   68  H20 UNL     1      10.204   5.685   1.479  1.00  0.00           H  
HETATM   69  H21 UNL     1       8.683   6.593   1.016  1.00  0.00           H  
HETATM   70  H22 UNL     1       1.011  -0.652   1.278  1.00  0.00           H  
HETATM   71  H23 UNL     1      -1.783  -3.308  -0.403  1.00  0.00           H  
HETATM   72  H24 UNL     1      -3.990  -3.858  -0.655  1.00  0.00           H  
HETATM   73  H25 UNL     1      -5.294  -3.354   0.428  1.00  0.00           H  
HETATM   74  H26 UNL     1      -3.900  -1.853  -1.854  1.00  0.00           H  
HETATM   75  H27 UNL     1      -6.276  -2.003  -2.762  1.00  0.00           H  
HETATM   76  H28 UNL     1      -6.585  -3.146  -1.336  1.00  0.00           H  
HETATM   77  H29 UNL     1      -5.320  -3.481  -2.540  1.00  0.00           H  
HETATM   78  H30 UNL     1      -4.431  -0.272   0.053  1.00  0.00           H  
HETATM   79  H31 UNL     1      -6.650   0.171   0.779  1.00  0.00           H  
HETATM   80  H32 UNL     1      -7.365  -0.844  -0.495  1.00  0.00           H  
HETATM   81  H33 UNL     1      -6.546  -1.669   0.817  1.00  0.00           H  
HETATM   82  H34 UNL     1      -6.135   0.004  -2.457  1.00  0.00           H  
HETATM   83  H35 UNL     1      -4.473   0.569  -2.275  1.00  0.00           H  
HETATM   84  H36 UNL     1      -7.973   1.205  -1.544  1.00  0.00           H  
HETATM   85  H37 UNL     1      -8.822   3.308  -0.785  1.00  0.00           H  
HETATM   86  H38 UNL     1      -3.987   2.456  -0.803  1.00  0.00           H  
HETATM   87  H39 UNL     1      -5.939   5.673   1.771  1.00  0.00           H  
HETATM   88  H40 UNL     1      -5.705   6.931   0.449  1.00  0.00           H  
HETATM   89  H41 UNL     1      -4.657  -1.625   2.268  1.00  0.00           H  
HETATM   90  H42 UNL     1      -4.833   0.013   3.468  1.00  0.00           H  
HETATM   91  H43 UNL     1      -4.451   0.141   5.217  1.00  0.00           H  
HETATM   92  H44 UNL     1      -4.928  -1.418   4.504  1.00  0.00           H  
HETATM   93  H45 UNL     1      -0.513  -0.862   4.262  1.00  0.00           H  
HETATM   94  H46 UNL     1      -0.960  -4.975   0.982  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3
CONECT    3    4    4   47
CONECT    4    5   52
CONECT    5    6   21   21
CONECT    6    7   53   54
CONECT    7    8    9   55
CONECT    8   56   57   58
CONECT    9   10   11   59
CONECT   10   60   61   62
CONECT   11   12   63   64
CONECT   12   13   13   17
CONECT   13   14   65
CONECT   14   15   15   66
CONECT   15   16   20
CONECT   16   17   17   18
CONECT   17   67
CONECT   18   19
CONECT   19   20   68   69
CONECT   21   22   70
CONECT   22   23   47   47
CONECT   23   24   24   45
CONECT   24   25   71
CONECT   25   26   41   41
CONECT   26   27   72   73
CONECT   27   28   29   74
CONECT   28   75   76   77
CONECT   29   30   31   78
CONECT   30   79   80   81
CONECT   31   32   82   83
CONECT   32   33   33   37
CONECT   33   34   84
CONECT   34   35   35   85
CONECT   35   36   40
CONECT   36   37   37   38
CONECT   37   86
CONECT   38   39
CONECT   39   40   87   88
CONECT   41   42   89
CONECT   42   43   45   45
CONECT   43   44
CONECT   44   90   91   92
CONECT   45   46
CONECT   46   93
CONECT   47   48
CONECT   48   94
END

HMDB0039454
     RDKit          3D
Argenteane
 94 99  0  0  0  0  0  0  0  0999 V2000
    3.9614   -5.6426   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -5.4334    0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -4.1612    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -3.1291    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -1.8653    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -0.7837    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -0.1470   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -1.1257   -1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    1.0393   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130    1.6646   -2.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    0.6493   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.8509   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    2.2616   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3622    3.3675   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161    4.1225   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    3.7192    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    2.6080    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181    4.6253    1.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2376    5.6328    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3859    5.2663   -0.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -1.6429    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -2.6743    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774   -2.4089    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -2.7964    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -2.5300    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -2.9533   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7544   -1.9639   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8597   -2.6532   -1.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2474   -0.6489   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738   -0.7530    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    0.3834   -1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8873    1.6815   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2460    1.9265   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7512    3.1532   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8996    4.1416   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5423    3.8984   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0331    2.6718   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883    5.0221    0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    5.8599    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292    5.4264    0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -1.8666    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -1.4502    2.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -0.7751    4.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -0.5145    4.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -1.7455    2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -1.3390    3.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -3.9315    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -5.0243    0.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -6.7382   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -5.3485    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -5.0635   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -3.3407    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -0.0074    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -1.2094    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    0.2335   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765   -1.4217   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409   -1.9781   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -0.5701   -2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    1.7955   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    2.6247   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003    1.0088   -2.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464    1.7942   -2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    0.1511    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567   -0.0469   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3807    1.6926   -2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474    3.6989   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193    2.2822    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2038    5.6847    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6827    6.5926    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -0.6521    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -3.3080   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896   -3.8581   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939   -3.3544    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -1.8528   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2756   -2.0028   -2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847   -3.1462   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3204   -3.4807   -2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312   -0.2720    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6502    0.1714    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3653   -0.8442   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457   -1.6687    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1349    0.0045   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    0.5690   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9729    1.2054   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8216    3.3080   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867    2.4562   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9393    5.6728    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047    6.9307    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -1.6248    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326    0.0126    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515    0.1411    5.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -1.4177    4.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -0.8617    4.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604   -4.9746    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 48 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆O₈

Average Molecular Weight

654.7884

Monoisotopic Molecular Weight

654.319268448

IUPAC Name

4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-{5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-hydroxy-3-methoxyphenyl}-6-methoxyphenol

Traditional Name

4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-{5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-hydroxy-3-methoxyphenyl}-6-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=CC(=C1O)C1=C(O)C(OC)=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=C1

InChI Identifier

InChI=1S/C40H46O8/c1-23(11-27-7-9-33-35(17-27)47-21-45-33)25(3)13-29-15-31(39(41)37(19-29)43-5)32-16-30(20-38(44-6)40(32)42)14-26(4)24(2)12-28-8-10-34-36(18-28)48-22-46-34/h7-10,15-20,23-26,41-42H,11-14,21-22H2,1-6H3

InChI Key

CZIXJKXAQLINMJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Not Available

Direct Parent

Dibenzylbutane lignans

Alternative Parents

Substituents

Dibenzylbutane lignan skeleton
Biphenyl
Methoxyphenol
Benzodioxole
Phenylpropane
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039454)

Cellular substructure

Membrane (HMDB: HMDB0039454)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039454)

Source

Exogenous

Food

Food (HMDB: HMDB0039454)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039454)

Not Available

Nutrient (HMDB: HMDB0039454)

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	0.0002 g/L	ALOGPS
logP	7.42	ALOGPS
logP	9.94	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.84 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	184.89 m³·mol⁻¹	ChemAxon
Polarizability	72.9 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	253.625	31661259
DarkChem	[M-H]-	252.929	31661259
DeepCCS	[M+H]+	240.818	30932474
DeepCCS	[M-H]-	238.993	30932474
DeepCCS	[M-2H]-	272.235	30932474
DeepCCS	[M+Na]+	246.424	30932474
AllCCS	[M+H]+	257.9	32859911
AllCCS	[M+H-H2O]+	256.6	32859911
AllCCS	[M+NH4]+	259.1	32859911
AllCCS	[M+Na]+	259.5	32859911
AllCCS	[M-H]-	239.3	32859911
AllCCS	[M+Na-2H]-	242.7	32859911
AllCCS	[M+HCOO]-	246.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Argenteane	COC1=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=CC(=C1O)C1=C(O)C(OC)=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=C1	6211.3	Standard polar	33892256
Argenteane	COC1=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=CC(=C1O)C1=C(O)C(OC)=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=C1	4642.3	Standard non polar	33892256
Argenteane	COC1=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=CC(=C1O)C1=C(O)C(OC)=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=C1	5074.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Argenteane,1TMS,isomer #1	COC1=CC(CC(C)C(C)CC2=CC=C3OCOC3=C2)=CC(C2=CC(CC(C)C(C)CC3=CC=C4OCOC4=C3)=CC(OC)=C2O[Si](C)(C)C)=C1O	4967.3	Semi standard non polar	33892256
Argenteane,2TMS,isomer #1	COC1=CC(CC(C)C(C)CC2=CC=C3OCOC3=C2)=CC(C2=CC(CC(C)C(C)CC3=CC=C4OCOC4=C3)=CC(OC)=C2O[Si](C)(C)C)=C1O[Si](C)(C)C	4894.5	Semi standard non polar	33892256
Argenteane,1TBDMS,isomer #1	COC1=CC(CC(C)C(C)CC2=CC=C3OCOC3=C2)=CC(C2=CC(CC(C)C(C)CC3=CC=C4OCOC4=C3)=CC(OC)=C2O[Si](C)(C)C(C)(C)C)=C1O	5179.1	Semi standard non polar	33892256
Argenteane,2TBDMS,isomer #1	COC1=CC(CC(C)C(C)CC2=CC=C3OCOC3=C2)=CC(C2=CC(CC(C)C(C)CC3=CC=C4OCOC4=C3)=CC(OC)=C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5297.2	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 - Argenteane GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-0900722000-393dbeb27681ec2655ae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argenteane GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argenteane GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argenteane GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argenteane GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argenteane GC-MS ("Argenteane,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - Argenteane 10V, Positive-QTOF	splash10-0a4i-0100219000-5b35c9f9dcf95da4ec1d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argenteane 20V, Positive-QTOF	splash10-0bw9-0422977000-2adb26fc6d015628a6bb	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argenteane 40V, Positive-QTOF	splash10-00o9-2202695000-ba1c6bfc598c628b05a7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argenteane 10V, Negative-QTOF	splash10-0udi-0000009000-a216378eaa4e21ff0a62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argenteane 20V, Negative-QTOF	splash10-0udi-0004009000-7a8fb5bc41b66e68d688	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argenteane 40V, Negative-QTOF	splash10-03fr-0129024000-d88c0720e9ba3bd933a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argenteane 10V, Negative-QTOF	splash10-0udi-0000009000-dfbb0b13073972bb8359	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argenteane 20V, Negative-QTOF	splash10-0f79-0000009000-365011f46ccd3bd555d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argenteane 40V, Negative-QTOF	splash10-0udi-0010059000-41ad23932c40bff1d2e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argenteane 10V, Positive-QTOF	splash10-0a4i-0010029000-8e0258411855a2584655	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argenteane 20V, Positive-QTOF	splash10-05cf-0911346000-9403b6dccec2a0ae08ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argenteane 40V, Positive-QTOF	splash10-017r-1110089000-87bbbce215f2c6845767	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

FDB019053

KNApSAcK ID

Not Available

Chemspider ID

35014805

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752652

PDB ID

Not Available

ChEBI ID

Not Available

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

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

Showing metabocard for Argenteane (HMDB0039454)

MOL for HMDB0039454 (Argenteane)

3D MOL for HMDB0039454 (Argenteane)

3D SDF for HMDB0039454 (Argenteane)

3D-SDF for HMDB0039454 (Argenteane)

PDB for HMDB0039454 (Argenteane)

3D PDB for HMDB0039454 (Argenteane)

SMILES for HMDB0039454 (Argenteane)

INCHI for HMDB0039454 (Argenteane)

Structure for HMDB0039454 (Argenteane)

3D Structure for HMDB0039454 (Argenteane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra