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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:53:54 UTC

Update Date

2022-03-07 02:56:34 UTC

HMDB ID

HMDB0040370

Secondary Accession Numbers

HMDB40370

Metabolite Identification

Common Name

Grossamide

Description

Grossamide belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Grossamide is found, on average, in the highest concentration within a few different foods, such as yellow bell peppers (Capsicum annuum), red bell peppers (Capsicum annuum), and peppers (Capsicum annuum) and in a lower concentration in orange bell peppers (Capsicum annuum) and green bell peppers (Capsicum annuum). Grossamide has also been detected, but not quantified in, herbs and spices and italian sweet red peppers (Capsicum annuum). This could make grossamide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Grossamide.

Structure

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


  Mrv0541 02241218522D          

 46 50  0  0  0  0            999 V2000
    0.0000   -4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -5.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -6.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -5.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -4.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -4.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -3.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -2.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -2.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0040370
     RDKit          3D
Grossamide
 82 86  0  0  0  0  0  0  0  0999 V2000
   -2.4216   -5.3481   -1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -4.6372   -2.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -3.5953   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7132   -2.1495    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -1.6329    1.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -2.5941    2.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 46 82  1  0
M  END


  Mrv0541 02241218522D          

 46 50  0  0  0  0            999 V2000
    0.0000   -4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -5.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -6.4343    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
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
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 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040370

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)NCCC2=CC=C(O)C=C2)=CC2=C1OC(C2C(=O)NCCC1=CC=C(O)C=C1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+

> <INCHI_KEY>
DROXVBRNXCRUHP-VGOFMYFVSA-N

> <FORMULA>
C36H36N2O8

> <MOLECULAR_WEIGHT>
624.6796

> <EXACT_MASS>
624.247166138

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
67.24759537769661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.8148927136666675

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.631485871487222

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.125547844169565

> <JCHEM_PKA_STRONGEST_BASIC>
1.2096321006313775

> <JCHEM_POLAR_SURFACE_AREA>
146.58

> <JCHEM_REFRACTIVITY>
174.2435

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040370
     RDKit          3D
Grossamide
 82 86  0  0  0  0  0  0  0  0999 V2000
   -2.4216   -5.3481   -1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -4.6372   -2.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -3.5953   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -3.1746   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -2.1495    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -1.6329    1.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -2.5941    2.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532   -2.2968    1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -3.1152    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -4.4121    2.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0626    4.3899   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46 82  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000  -7.931   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.453  -9.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.756 -10.499   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.454 -12.011   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.265 -10.047   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.567  -8.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.360  -7.478   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.661  -6.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.172  -5.514   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.474  -4.003   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.891   0.832   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.193   2.342   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.704   2.795   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.007   4.306   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.229   7.932   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.624   9.442   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.683  10.501   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.381  12.011   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.079   2.795   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.741   2.795   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.497   1.436   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.007   1.436   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.741   0.228   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.079   0.228   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.324   1.586   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.812   1.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.057   2.795   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.454   2.795   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      -0.302   5.364   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.209   4.154   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.719   4.154   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.624   5.364   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.172   6.873   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.661   7.176   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.209   8.537   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.265   9.744   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.661  11.104   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.907  -3.398   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.417  -3.096   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.719  -1.586   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.079  -1.132   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.381   0.378   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.322   1.436   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.624   2.945   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.986   3.399   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.986   4.909   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   39                                                       
CONECT   11   12   42                                                       
CONECT   12   11   13   45                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16   33                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   20   25                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   19   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   30                                                       
CONECT   29   30                                                            
CONECT   30   28   29   31                                                  
CONECT   31   30   32   44                                                  
CONECT   32   31   33   46                                                  
CONECT   33   15   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   16   35   37                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   10   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   11   41   43                                                  
CONECT   43   42   44                                                       
CONECT   44   31   43   45                                                  
CONECT   45   12   44   46                                                  
CONECT   46   32   45                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0040370
HETATM    1  C1  UNL     1      -2.422  -5.348  -1.725  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.607  -4.637  -2.026  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.006  -3.595  -1.199  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.332  -3.175  -0.107  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.713  -2.150   0.728  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.028  -1.633   1.889  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.101  -2.594   2.398  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.853  -2.297   1.868  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.272  -3.115   1.820  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.185  -4.412   2.369  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.256  -5.324   2.374  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.422  -2.659   1.253  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.498  -1.400   0.722  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.763  -0.890   0.251  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.966   0.137  -0.516  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.387   0.528  -0.889  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.380   1.502  -1.707  1.00  0.00           O  
HETATM   18  N1  UNL     1       5.387  -0.161  -0.322  1.00  0.00           N  
HETATM   19  C14 UNL     1       6.409  -0.865   0.256  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.336  -0.111   1.167  1.00  0.00           C  
HETATM   21  C16 UNL     1       8.066   0.938   0.458  1.00  0.00           C  
HETATM   22  C17 UNL     1       7.599   2.216   0.269  1.00  0.00           C  
HETATM   23  C18 UNL     1       8.385   3.160  -0.364  1.00  0.00           C  
HETATM   24  C19 UNL     1       9.650   2.876  -0.828  1.00  0.00           C  
HETATM   25  O5  UNL     1      10.440   3.816  -1.459  1.00  0.00           O  
HETATM   26  C20 UNL     1      10.103   1.567  -0.626  1.00  0.00           C  
HETATM   27  C21 UNL     1       9.343   0.624  -0.004  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.359  -0.597   0.778  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.818  -1.011   1.343  1.00  0.00           C  
HETATM   30  C24 UNL     1      -2.140  -0.431   1.700  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.663   0.663   0.984  1.00  0.00           C  
HETATM   32  O6  UNL     1      -2.828   1.774   1.680  1.00  0.00           O  
HETATM   33  N2  UNL     1      -3.053   0.796  -0.347  1.00  0.00           N  
HETATM   34  C26 UNL     1      -3.625   2.052  -0.884  1.00  0.00           C  
HETATM   35  C27 UNL     1      -4.902   2.355  -0.169  1.00  0.00           C  
HETATM   36  C28 UNL     1      -5.586   3.588  -0.579  1.00  0.00           C  
HETATM   37  C29 UNL     1      -5.282   4.828  -0.013  1.00  0.00           C  
HETATM   38  C30 UNL     1      -5.977   5.960  -0.383  1.00  0.00           C  
HETATM   39  C31 UNL     1      -6.991   5.928  -1.315  1.00  0.00           C  
HETATM   40  O7  UNL     1      -7.667   7.103  -1.653  1.00  0.00           O  
HETATM   41  C32 UNL     1      -7.305   4.702  -1.889  1.00  0.00           C  
HETATM   42  C33 UNL     1      -6.608   3.584  -1.515  1.00  0.00           C  
HETATM   43  C34 UNL     1      -4.924  -1.525   0.349  1.00  0.00           C  
HETATM   44  C35 UNL     1      -5.621  -1.929  -0.748  1.00  0.00           C  
HETATM   45  C36 UNL     1      -5.193  -2.972  -1.561  1.00  0.00           C  
HETATM   46  O8  UNL     1      -5.897  -3.370  -2.661  1.00  0.00           O  
HETATM   47  H1  UNL     1      -2.430  -5.587  -0.622  1.00  0.00           H  
HETATM   48  H2  UNL     1      -2.479  -6.327  -2.268  1.00  0.00           H  
HETATM   49  H3  UNL     1      -1.514  -4.810  -2.011  1.00  0.00           H  
HETATM   50  H4  UNL     1      -2.401  -3.676   0.161  1.00  0.00           H  
HETATM   51  H5  UNL     1      -3.714  -1.445   2.765  1.00  0.00           H  
HETATM   52  H6  UNL     1       1.013  -6.077   3.174  1.00  0.00           H  
HETATM   53  H7  UNL     1       1.292  -5.833   1.395  1.00  0.00           H  
HETATM   54  H8  UNL     1       2.212  -4.821   2.638  1.00  0.00           H  
HETATM   55  H9  UNL     1       2.291  -3.297   1.222  1.00  0.00           H  
HETATM   56  H10 UNL     1       3.662  -1.435   0.580  1.00  0.00           H  
HETATM   57  H11 UNL     1       2.126   0.686  -0.877  1.00  0.00           H  
HETATM   58  H12 UNL     1       6.305   0.598  -0.985  1.00  0.00           H  
HETATM   59  H13 UNL     1       5.978  -1.725   0.888  1.00  0.00           H  
HETATM   60  H14 UNL     1       7.084  -1.435  -0.453  1.00  0.00           H  
HETATM   61  H15 UNL     1       7.991  -0.836   1.701  1.00  0.00           H  
HETATM   62  H16 UNL     1       6.756   0.402   1.989  1.00  0.00           H  
HETATM   63  H17 UNL     1       6.606   2.479   0.618  1.00  0.00           H  
HETATM   64  H18 UNL     1       8.011   4.183  -0.521  1.00  0.00           H  
HETATM   65  H19 UNL     1      11.063   4.390  -0.903  1.00  0.00           H  
HETATM   66  H20 UNL     1      11.120   1.366  -1.006  1.00  0.00           H  
HETATM   67  H21 UNL     1       9.722  -0.367   0.136  1.00  0.00           H  
HETATM   68  H22 UNL     1       0.412   0.394   0.361  1.00  0.00           H  
HETATM   69  H23 UNL     1      -2.003  -0.044   2.813  1.00  0.00           H  
HETATM   70  H24 UNL     1      -2.937  -0.003  -1.005  1.00  0.00           H  
HETATM   71  H25 UNL     1      -3.784   1.938  -1.949  1.00  0.00           H  
HETATM   72  H26 UNL     1      -2.864   2.842  -0.624  1.00  0.00           H  
HETATM   73  H27 UNL     1      -4.803   2.282   0.933  1.00  0.00           H  
HETATM   74  H28 UNL     1      -5.613   1.510  -0.438  1.00  0.00           H  
HETATM   75  H29 UNL     1      -4.498   4.870   0.712  1.00  0.00           H  
HETATM   76  H30 UNL     1      -5.752   6.929   0.047  1.00  0.00           H  
HETATM   77  H31 UNL     1      -8.497   7.279  -1.059  1.00  0.00           H  
HETATM   78  H32 UNL     1      -8.114   4.699  -2.623  1.00  0.00           H  
HETATM   79  H33 UNL     1      -6.883   2.639  -1.981  1.00  0.00           H  
HETATM   80  H34 UNL     1      -5.310  -0.711   0.940  1.00  0.00           H  
HETATM   81  H35 UNL     1      -6.557  -1.423  -1.021  1.00  0.00           H  
HETATM   82  H36 UNL     1      -5.559  -4.129  -3.226  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   45
CONECT    4    5   50
CONECT    5    6   43   43
CONECT    6    7   30   51
CONECT    7    8
CONECT    8    9    9   29
CONECT    9   10   12
CONECT   10   11
CONECT   11   52   53   54
CONECT   12   13   13   55
CONECT   13   14   28
CONECT   14   15   15   56
CONECT   15   16   57
CONECT   16   17   17   18
CONECT   18   19   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   22   27
CONECT   22   23   63
CONECT   23   24   24   64
CONECT   24   25   26
CONECT   25   65
CONECT   26   27   27   66
CONECT   27   67
CONECT   28   29   29   68
CONECT   29   30
CONECT   30   31   69
CONECT   31   32   32   33
CONECT   33   34   70
CONECT   34   35   71   72
CONECT   35   36   73   74
CONECT   36   37   37   42
CONECT   37   38   75
CONECT   38   39   39   76
CONECT   39   40   41
CONECT   40   77
CONECT   41   42   42   78
CONECT   42   79
CONECT   43   44   80
CONECT   44   45   45   81
CONECT   45   46
CONECT   46   82
END

HMDB0040370
     RDKit          3D
Grossamide
 82 86  0  0  0  0  0  0  0  0999 V2000
   -2.4216   -5.3481   -1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -4.6372   -2.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -3.5953   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -3.1746   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -2.1495    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -1.6329    1.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -2.5941    2.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532   -2.2968    1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -3.1152    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -4.4121    2.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559   -5.3236    2.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -2.6591    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981   -1.3998    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -0.8901    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    0.1370   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    0.5280   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805    1.5024   -1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -0.1612   -0.3225 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086   -0.8648    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360   -0.1114    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0657    0.9377    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988    2.2162    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3849    3.1600   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6499    2.8761   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4403    3.8159   -1.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    1.5673   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    0.6237   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -0.5965    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.0109    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -0.4307    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    0.6626    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275    1.7740    1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527    0.7962   -0.3475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247    2.0517   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021    2.3555   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860    3.5875   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825    4.8276   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    5.9599   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9909    5.9282   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6666    7.1028   -1.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3048    4.7017   -1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6079    3.5835   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243   -1.5254    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209   -1.9289   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1933   -2.9716   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965   -3.3698   -2.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -5.5871   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   -6.3269   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -4.8101   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -3.6761    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -1.4448    2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -6.0773    3.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -5.8331    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -4.8208    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915   -3.2971    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -1.4354    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    0.6857   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054    0.5984   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -1.7255    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845   -1.4353   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9911   -0.8357    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562    0.4015    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061    2.4789    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0113    4.1833   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    4.3899   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1203    1.3655   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221   -0.3674    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    0.3945    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -0.0435    2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -0.0031   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    1.9378   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    2.8423   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    2.2820    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127    1.5104   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982    4.8701    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519    6.9292    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4965    7.2790   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1143    4.6993   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8825    2.6385   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095   -0.7108    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5575   -1.4227   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5592   -4.1295   -3.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
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 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
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 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
  5 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45  3  1  0
 30  6  1  0
 42 36  1  0
 29  8  1  0
 27 21  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  6 51  1  0
 11 52  1  0
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 42 79  1  0
 43 80  1  0
 44 81  1  0
 46 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-Grossamide	HMDB
Tribulusamide a	HMDB
2-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidate	Generator
Tribulusamide-a	MeSH

Chemical Formula

C₃₆H₃₆N₂O₈

Average Molecular Weight

624.6796

Monoisotopic Molecular Weight

624.247166138

IUPAC Name

2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

Traditional Name

2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

CAS Registry Number

80510-06-1

SMILES

COC1=CC(\C=C\C(=O)NCCC2=CC=C(O)C=C2)=CC2=C1OC(C2C(=O)NCCC1=CC=C(O)C=C1)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+

InChI Key

DROXVBRNXCRUHP-VGOFMYFVSA-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
Neolignan skeleton
Methoxyphenol
Benzofuran
Coumaran
Anisole
Phenol ether
Methoxybenzene
Styrene
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
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: HMDB0040370)

Cellular substructure

Membrane (HMDB: HMDB0040370)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040370)

Source

Exogenous

Food

Food (HMDB: HMDB0040370)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Orange bell pepper (FooDB: FOOD00879)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040370)

Not Available

Nutrient (HMDB: HMDB0040370)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	174 - 175 °C	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	0.00089 g/L	ALOGPS
logP	4.26	ALOGPS
logP	4.81	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	1.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	146.58 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	174.24 m³·mol⁻¹	ChemAxon
Polarizability	67.25 Å³	ChemAxon
Number of Rings	5	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]+	235.627	30932474
DeepCCS	[M-H]-	233.802	30932474
DeepCCS	[M-2H]-	267.043	30932474
DeepCCS	[M+Na]+	241.248	30932474
AllCCS	[M+H]+	250.4	32859911
AllCCS	[M+H-H2O]+	249.3	32859911
AllCCS	[M+NH4]+	251.5	32859911
AllCCS	[M+Na]+	251.8	32859911
AllCCS	[M-H]-	235.0	32859911
AllCCS	[M+Na-2H]-	237.3	32859911
AllCCS	[M+HCOO]-	240.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Grossamide	COC1=CC(\C=C\C(=O)NCCC2=CC=C(O)C=C2)=CC2=C1OC(C2C(=O)NCCC1=CC=C(O)C=C1)C1=CC(OC)=C(O)C=C1	7528.1	Standard polar	33892256
Grossamide	COC1=CC(\C=C\C(=O)NCCC2=CC=C(O)C=C2)=CC2=C1OC(C2C(=O)NCCC1=CC=C(O)C=C1)C1=CC(OC)=C(O)C=C1	4950.9	Standard non polar	33892256
Grossamide	COC1=CC(\C=C\C(=O)NCCC2=CC=C(O)C=C2)=CC2=C1OC(C2C(=O)NCCC1=CC=C(O)C=C1)C1=CC(OC)=C(O)C=C1	6081.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Grossamide,1TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O[Si](C)(C)C)C=C4)C=C3C2C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O	5975.0	Semi standard non polar	33892256
Grossamide,1TMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O)C=C4)C=C3C2C(=O)NCCC2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5976.1	Semi standard non polar	33892256
Grossamide,1TMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O)C=C4)C=C3C2C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5995.1	Semi standard non polar	33892256
Grossamide,1TMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O)C=C4)[Si](C)(C)C)C=C3C2C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O	5923.6	Semi standard non polar	33892256
Grossamide,1TMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O)C=C4)C=C3C2C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=CC=C1O	5901.6	Semi standard non polar	33892256
Grossamide,2TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O[Si](C)(C)C)C=C4)C=C3C2C(=O)NCCC2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5896.8	Semi standard non polar	33892256
Grossamide,2TMS,isomer #10	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O)C=C4)[Si](C)(C)C)C=C3C2C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=CC=C1O	5645.3	Semi standard non polar	33892256
Grossamide,2TMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O[Si](C)(C)C)C=C4)C=C3C2C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5903.6	Semi standard non polar	33892256
Grossamide,2TMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C=C3C2C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O	5764.1	Semi standard non polar	33892256
Grossamide,2TMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O[Si](C)(C)C)C=C4)C=C3C2C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=CC=C1O	5771.3	Semi standard non polar	33892256
Grossamide,2TMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O)C=C4)C=C3C2C(=O)NCCC2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5904.9	Semi standard non polar	33892256
Grossamide,2TMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O)C=C4)[Si](C)(C)C)C=C3C2C(=O)NCCC2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5764.8	Semi standard non polar	33892256
Grossamide,2TMS,isomer #7	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O)C=C4)C=C3C2C(=O)N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC=C1O	5774.9	Semi standard non polar	33892256
Grossamide,2TMS,isomer #8	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O)C=C4)[Si](C)(C)C)C=C3C2C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5794.1	Semi standard non polar	33892256
Grossamide,2TMS,isomer #9	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O)C=C4)C=C3C2C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5788.0	Semi standard non polar	33892256
Grossamide,3TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O[Si](C)(C)C)C=C4)C=C3C2C(=O)NCCC2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5828.1	Semi standard non polar	33892256
Grossamide,3TMS,isomer #10	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O)C=C4)[Si](C)(C)C)C=C3C2C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5579.0	Semi standard non polar	33892256
Grossamide,3TMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C=C3C2C(=O)NCCC2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	5685.6	Semi standard non polar	33892256
Grossamide,3TMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O[Si](C)(C)C)C=C4)C=C3C2C(=O)N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC=C1O	5709.0	Semi standard non polar	33892256
Grossamide,3TMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C=C3C2C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	5696.6	Semi standard non polar	33892256
Grossamide,3TMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O[Si](C)(C)C)C=C4)C=C3C2C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5700.8	Semi standard non polar	33892256
Grossamide,3TMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O[Si](C)(C)C)C=C4)[Si](C)(C)C)C=C3C2C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C)=CC=C1O	5545.7	Semi standard non polar	33892256
Grossamide,3TMS,isomer #7	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O)C=C4)[Si](C)(C)C)C=C3C2C(=O)NCCC2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	5694.2	Semi standard non polar	33892256
Grossamide,3TMS,isomer #8	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O)C=C4)C=C3C2C(=O)N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	5706.2	Semi standard non polar	33892256
Grossamide,3TMS,isomer #9	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O)C=C4)[Si](C)(C)C)C=C3C2C(=O)N(CCC2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)=CC=C1O	5544.6	Semi standard non polar	33892256
Grossamide,1TBDMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C=C3C2C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O	6225.9	Semi standard non polar	33892256
Grossamide,1TBDMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O)C=C4)C=C3C2C(=O)NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O	6225.9	Semi standard non polar	33892256
Grossamide,1TBDMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O)C=C4)C=C3C2C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	6241.4	Semi standard non polar	33892256
Grossamide,1TBDMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C=C3C2C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O	6096.0	Semi standard non polar	33892256
Grossamide,1TBDMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O)C=C4)C=C3C2C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	6154.3	Semi standard non polar	33892256
Grossamide,2TBDMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C=C3C2C(=O)NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O	6376.9	Semi standard non polar	33892256
Grossamide,2TBDMS,isomer #10	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C=C3C2C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	6059.3	Semi standard non polar	33892256
Grossamide,2TBDMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C=C3C2C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	6376.1	Semi standard non polar	33892256
Grossamide,2TBDMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)C=C3C2C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O	6182.5	Semi standard non polar	33892256
Grossamide,2TBDMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C=C3C2C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	6243.3	Semi standard non polar	33892256
Grossamide,2TBDMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O)C=C4)C=C3C2C(=O)NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	6375.9	Semi standard non polar	33892256
Grossamide,2TBDMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C=C3C2C(=O)NCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O	6181.6	Semi standard non polar	33892256
Grossamide,2TBDMS,isomer #7	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O)C=C4)C=C3C2C(=O)N(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	6243.9	Semi standard non polar	33892256
Grossamide,2TBDMS,isomer #8	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)N(CCC4=CC=C(O)C=C4)[Si](C)(C)C(C)(C)C)C=C3C2C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	6207.2	Semi standard non polar	33892256
Grossamide,2TBDMS,isomer #9	COC1=CC(C2OC3=C(OC)C=C(/C=C/C(=O)NCCC4=CC=C(O)C=C4)C=C3C2C(=O)N(CCC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	6258.7	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 - Grossamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-0400890000-0bd33b922c465b909008	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (1 TMS) - 70eV, Positive	splash10-00li-1400294000-59c234f830dd762d8a48	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Grossamide GC-MS (TMS_3_9) - 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 - Grossamide 10V, Positive-QTOF	splash10-002r-0800928000-1476beb301a32f0af2fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grossamide 20V, Positive-QTOF	splash10-0079-0901420000-d755ff9eedf02f0e88ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grossamide 40V, Positive-QTOF	splash10-00dr-1905000000-c393cb1e85ffed80e528	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grossamide 10V, Negative-QTOF	splash10-00di-0100119000-98a2ff0c4edde40903b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grossamide 20V, Negative-QTOF	splash10-06rl-0600943000-e82a4d7432e13bdb803b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grossamide 40V, Negative-QTOF	splash10-000i-0907630000-5d5a7acdad418ecc1d88	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grossamide 10V, Negative-QTOF	splash10-00di-0000009000-6aaf7d161393236d09d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grossamide 20V, Negative-QTOF	splash10-059i-0200924000-1dcd6458694aee1b4c0d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grossamide 40V, Negative-QTOF	splash10-0076-1005923000-2e848913d944e526c48d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grossamide 10V, Positive-QTOF	splash10-004i-0100219000-6c05f19ccc7ec872abdb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grossamide 20V, Positive-QTOF	splash10-0209-1305956000-1e8239b9473b310ed8de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Grossamide 40V, Positive-QTOF	splash10-00b9-9701011000-40bdfafafd3d37e93f11	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

FDB020100

KNApSAcK ID

C00000665

Chemspider ID

4479607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5322012

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 Grossamide (HMDB0040370)

MOL for HMDB0040370 (Grossamide)

3D MOL for HMDB0040370 (Grossamide)

3D SDF for HMDB0040370 (Grossamide)

3D-SDF for HMDB0040370 (Grossamide)

PDB for HMDB0040370 (Grossamide)

3D PDB for HMDB0040370 (Grossamide)

SMILES for HMDB0040370 (Grossamide)

INCHI for HMDB0040370 (Grossamide)

Structure for HMDB0040370 (Grossamide)

3D Structure for HMDB0040370 (Grossamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra