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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:38 UTC

Update Date

2022-03-07 02:53:27 UTC

HMDB ID

HMDB0032761

Secondary Accession Numbers

HMDB32761

Metabolite Identification

Common Name

Nb-trans-Feruloylserotonin glucoside

Description

Nb-trans-Feruloylserotonin glucoside belongs to the class of organic compounds known as n-acylserotonins. These are aromatic heterocyclic compounds containing a serotonin, in which the amine group is acylated. Nb-trans-Feruloylserotonin glucoside has been detected, but not quantified in, fats and oils and herbs and spices. This could make NB-trans-feruloylserotonin glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Nb-trans-Feruloylserotonin glucoside.

Structure

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


  Mrv0541 02241210452D          

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M  END

HMDB0032761
     RDKit          3D
Nb-trans-Feruloylserotonin glucoside
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M  END


  Mrv0541 02241210452D          

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M  END
> <DATABASE_ID>
HMDB0032761

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)NCCC2=CNC3=C2C=C(OC2OC(CO)C(O)C(O)C2O)C=C3)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N2O9/c1-35-20-10-14(2-6-19(20)30)3-7-22(31)27-9-8-15-12-28-18-5-4-16(11-17(15)18)36-26-25(34)24(33)23(32)21(13-29)37-26/h2-7,10-12,21,23-26,28-30,32-34H,8-9,13H2,1H3,(H,27,31)/b7-3+

> <INCHI_KEY>
RZBNXMNICVMBNE-XVNBXDOJSA-N

> <FORMULA>
C26H30N2O9

> <MOLECULAR_WEIGHT>
514.5244

> <EXACT_MASS>
514.195130568

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
53.68497222546189

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H-indol-3-yl)ethyl]prop-2-enamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
0.6318460250000002

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201747135678334

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.88659281089305

> <JCHEM_PKA_STRONGEST_BASIC>
1.2097213958423039

> <JCHEM_POLAR_SURFACE_AREA>
173.73

> <JCHEM_REFRACTIVITY>
132.80229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H-indol-3-yl)ethyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032761
     RDKit          3D
Nb-trans-Feruloylserotonin glucoside
 67 70  0  0  0  0  0  0  0  0999 V2000
    6.2930   -3.8770   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764   -3.3301   -1.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498   -2.0172   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858   -1.2616   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398    0.0443   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    0.8027   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185    2.0350   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    2.7904   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    4.0043    0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    2.2429   -0.7094 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    3.0300   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    3.4530    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    2.2200    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    1.6715    2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    0.5613    2.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    0.3930    2.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -0.5787    2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -0.5320    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    0.4797    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737    0.5756   -0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -0.2246   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255   -0.8880   -1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0992   -1.6809   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0469   -2.8885   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -3.5970   -1.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3901   -0.9256   -1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5929    0.0431   -2.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3762   -0.2800   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5447    0.4457    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711    0.5562    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2122    1.7910   -0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    1.4652    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    1.4166    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903    0.5710    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5698   -0.1834    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6027   -1.4696   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7405   -2.2694   -0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -4.0092   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538   -4.8401   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608   -3.1947   -2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719   -1.6965   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328    0.2888   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    2.5549    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    1.2462   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    3.9305   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    2.4209   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    3.9859    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160    4.0736    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    2.0454    2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -0.1050    3.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -1.3889    3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -1.3413    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   -0.9948    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1442   -2.0953   -2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229   -3.5602   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114   -2.5512    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328   -3.1116   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2040   -1.6788   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2855   -0.2170   -3.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3940   -1.0993    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4180    1.4101   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0891    0.7585    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087    2.3994   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094    2.2843   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006    1.5810    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4845    0.2574    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155   -1.9416    0.2668 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  2  0
  5 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 33 13  1  0
 33 16  1  0
 30 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 21 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 34 65  1  0
 35 66  1  0
 37 67  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  N   UNK     0       2.950  -0.989   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.935  -2.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.245  -1.838   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.435  -0.146   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.581   1.208   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.262   2.559   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.475  -0.481   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.958   0.362   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.958   2.057   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.475   2.900   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.832   2.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.832   0.362   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.356  -0.481   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.587  -1.427   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.011  -3.011   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.026  -0.481   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.406  -1.164   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.740  -0.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.875  -1.050   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.013  -0.394   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.013   0.913   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.875   1.570   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.740   0.913   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.145   1.570   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.889  -0.902   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.212   0.222   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.845   1.368   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.155   1.389   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.832   0.265   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.196  -0.878   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.171   2.495   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -10.791   2.539   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -12.145   0.289   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.873  -2.005   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.237  -3.154   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.187   2.731   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.763   3.154   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8   12                                                       
CONECT    8    4    7    9                                                  
CONECT    9    6    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12   26                                                       
CONECT   14    1   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23   36                                                  
CONECT   23   18   22                                                       
CONECT   24   21                                                            
CONECT   25   26   30                                                       
CONECT   26   13   25   27                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30   33                                                  
CONECT   30   25   29   34                                                  
CONECT   31   27                                                            
CONECT   32   28                                                            
CONECT   33   29                                                            
CONECT   34   30   35                                                       
CONECT   35   34                                                            
CONECT   36   22   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0032761
HETATM    1  C1  UNL     1       6.293  -3.877  -1.692  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.476  -3.330  -1.149  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.450  -2.017  -0.701  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.286  -1.262  -0.786  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.240   0.044  -0.347  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.008   0.803  -0.446  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.819   2.035  -0.083  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.573   2.790  -0.187  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.600   4.004   0.229  1.00  0.00           O  
HETATM   10  N1  UNL     1       2.390   2.243  -0.709  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.192   3.030  -0.783  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.780   3.453   0.602  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.548   2.220   1.402  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.362   1.672   2.361  1.00  0.00           C  
HETATM   15  N2  UNL     1       0.787   0.561   2.845  1.00  0.00           N  
HETATM   16  C12 UNL     1      -0.402   0.393   2.196  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.378  -0.579   2.309  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.510  -0.532   1.529  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.674   0.480   0.636  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.774   0.576  -0.160  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.907  -0.225  -0.254  1.00  0.00           C  
HETATM   22  O4  UNL     1      -5.026  -0.888  -1.440  1.00  0.00           O  
HETATM   23  C17 UNL     1      -6.099  -1.681  -1.655  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.047  -2.889  -0.749  1.00  0.00           C  
HETATM   25  O5  UNL     1      -4.867  -3.597  -1.004  1.00  0.00           O  
HETATM   26  C19 UNL     1      -7.390  -0.926  -1.462  1.00  0.00           C  
HETATM   27  O6  UNL     1      -7.593   0.043  -2.417  1.00  0.00           O  
HETATM   28  C20 UNL     1      -7.376  -0.280  -0.114  1.00  0.00           C  
HETATM   29  O7  UNL     1      -8.545   0.446   0.096  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.171   0.556   0.138  1.00  0.00           C  
HETATM   31  O8  UNL     1      -6.212   1.791  -0.497  1.00  0.00           O  
HETATM   32  C22 UNL     1      -1.710   1.465   0.505  1.00  0.00           C  
HETATM   33  C23 UNL     1      -0.569   1.417   1.292  1.00  0.00           C  
HETATM   34  C24 UNL     1       7.390   0.571   0.177  1.00  0.00           C  
HETATM   35  C25 UNL     1       8.570  -0.183   0.267  1.00  0.00           C  
HETATM   36  C26 UNL     1       8.603  -1.470  -0.169  1.00  0.00           C  
HETATM   37  O9  UNL     1       9.741  -2.269  -0.107  1.00  0.00           O  
HETATM   38  H1  UNL     1       5.494  -4.009  -0.959  1.00  0.00           H  
HETATM   39  H2  UNL     1       6.554  -4.840  -2.194  1.00  0.00           H  
HETATM   40  H3  UNL     1       5.961  -3.195  -2.527  1.00  0.00           H  
HETATM   41  H4  UNL     1       5.372  -1.696  -1.208  1.00  0.00           H  
HETATM   42  H5  UNL     1       4.133   0.289  -0.874  1.00  0.00           H  
HETATM   43  H6  UNL     1       5.677   2.555   0.342  1.00  0.00           H  
HETATM   44  H7  UNL     1       2.406   1.246  -1.043  1.00  0.00           H  
HETATM   45  H8  UNL     1       1.308   3.930  -1.425  1.00  0.00           H  
HETATM   46  H9  UNL     1       0.402   2.421  -1.282  1.00  0.00           H  
HETATM   47  H10 UNL     1      -0.214   3.986   0.582  1.00  0.00           H  
HETATM   48  H11 UNL     1       1.516   4.074   1.129  1.00  0.00           H  
HETATM   49  H12 UNL     1       2.338   2.045   2.712  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.128  -0.105   3.585  1.00  0.00           H  
HETATM   51  H14 UNL     1      -1.242  -1.389   3.027  1.00  0.00           H  
HETATM   52  H15 UNL     1      -3.250  -1.341   1.670  1.00  0.00           H  
HETATM   53  H16 UNL     1      -4.818  -0.995   0.539  1.00  0.00           H  
HETATM   54  H17 UNL     1      -6.144  -2.095  -2.695  1.00  0.00           H  
HETATM   55  H18 UNL     1      -6.923  -3.560  -0.921  1.00  0.00           H  
HETATM   56  H19 UNL     1      -6.011  -2.551   0.300  1.00  0.00           H  
HETATM   57  H20 UNL     1      -4.333  -3.112  -1.655  1.00  0.00           H  
HETATM   58  H21 UNL     1      -8.204  -1.679  -1.571  1.00  0.00           H  
HETATM   59  H22 UNL     1      -8.286  -0.217  -3.088  1.00  0.00           H  
HETATM   60  H23 UNL     1      -7.394  -1.099   0.654  1.00  0.00           H  
HETATM   61  H24 UNL     1      -8.418   1.410  -0.123  1.00  0.00           H  
HETATM   62  H25 UNL     1      -6.089   0.758   1.227  1.00  0.00           H  
HETATM   63  H26 UNL     1      -5.509   2.399  -0.177  1.00  0.00           H  
HETATM   64  H27 UNL     1      -1.809   2.284  -0.196  1.00  0.00           H  
HETATM   65  H28 UNL     1       7.401   1.581   0.531  1.00  0.00           H  
HETATM   66  H29 UNL     1       9.484   0.257   0.692  1.00  0.00           H  
HETATM   67  H30 UNL     1      10.615  -1.942   0.267  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5   41
CONECT    5    6   34   34
CONECT    6    7    7   42
CONECT    7    8   43
CONECT    8    9    9   10
CONECT   10   11   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   14   33
CONECT   14   15   49
CONECT   15   16   50
CONECT   16   17   17   33
CONECT   17   18   51
CONECT   18   19   19   52
CONECT   19   20   32
CONECT   20   21
CONECT   21   22   30   53
CONECT   22   23
CONECT   23   24   26   54
CONECT   24   25   55   56
CONECT   25   57
CONECT   26   27   28   58
CONECT   27   59
CONECT   28   29   30   60
CONECT   29   61
CONECT   30   31   62
CONECT   31   63
CONECT   32   33   33   64
CONECT   34   35   65
CONECT   35   36   36   66
CONECT   36   37
CONECT   37   67
END

HMDB0032761
     RDKit          3D
Nb-trans-Feruloylserotonin glucoside
 67 70  0  0  0  0  0  0  0  0999 V2000
    6.2930   -3.8770   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764   -3.3301   -1.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498   -2.0172   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858   -1.2616   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398    0.0443   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    0.8027   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185    2.0350   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    2.7904   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    4.0043    0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    2.2429   -0.7094 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    3.0300   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    3.4530    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    2.2200    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    1.6715    2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    0.5613    2.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    0.3930    2.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -0.5787    2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -0.5320    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    0.4797    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737    0.5756   -0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -0.2246   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255   -0.8880   -1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0992   -1.6809   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0469   -2.8885   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -3.5970   -1.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3901   -0.9256   -1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5929    0.0431   -2.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3762   -0.2800   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5447    0.4457    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711    0.5562    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2122    1.7910   -0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    1.4652    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    1.4166    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903    0.5710    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5698   -0.1834    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6027   -1.4696   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7405   -2.2694   -0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -4.0092   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538   -4.8401   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608   -3.1947   -2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719   -1.6965   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328    0.2888   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    2.5549    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    1.2462   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    3.9305   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    2.4209   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    3.9859    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160    4.0736    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    2.0454    2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -0.1050    3.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -1.3889    3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -1.3413    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   -0.9948    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1442   -2.0953   -2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229   -3.5602   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114   -2.5512    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328   -3.1116   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2040   -1.6788   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2855   -0.2170   -3.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3940   -1.0993    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4180    1.4101   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0891    0.7585    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087    2.3994   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094    2.2843   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006    1.5810    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4845    0.2574    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155   -1.9416    0.2668 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  2  0
  5 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 33 13  1  0
 33 16  1  0
 30 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 21 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 34 65  1  0
 35 66  1  0
 37 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H-indol-3-yl)ethyl]prop-2-enimidate	Generator

Chemical Formula

C₂₆H₃₀N₂O₉

Average Molecular Weight

514.5244

Monoisotopic Molecular Weight

514.195130568

IUPAC Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H-indol-3-yl)ethyl]prop-2-enamide

Traditional Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H-indol-3-yl)ethyl]prop-2-enamide

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)NCCC2=CNC3=C2C=C(OC2OC(CO)C(O)C(O)C2O)C=C3)=CC=C1O

InChI Identifier

InChI=1S/C26H30N2O9/c1-35-20-10-14(2-6-19(20)30)3-7-22(31)27-9-8-15-12-28-18-5-4-16(11-17(15)18)36-26-25(34)24(33)23(32)21(13-29)37-26/h2-7,10-12,21,23-26,28-30,32-34H,8-9,13H2,1H3,(H,27,31)/b7-3+

InChI Key

RZBNXMNICVMBNE-XVNBXDOJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylserotonins. These are aromatic heterocyclic compounds containing a serotonin, in which the amine group is acylated.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

N-acylserotonins

Alternative Parents

Substituents

N-acylserotonin
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid amide
Methoxyphenol
Hydroxyindole
3-alkylindole
Indole
Phenol ether
Methoxybenzene
Styrene
Anisole
Phenoxy compound
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Ether
Carboxylic acid derivative
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cinnamamides (CHEBI:85158 )
hydroxyindoles (CHEBI:85158 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032761)
Cytoplasm (HMDB: HMDB0032761)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032761)

Source

Exogenous

Food

Food (HMDB: HMDB0032761)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0032761)

Not Available

Nutrient (HMDB: HMDB0032761)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	143 - 145 °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	0.2 g/L	ALOGPS
logP	1.59	ALOGPS
logP	0.63	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.89	ChemAxon
pKa (Strongest Basic)	1.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	173.73 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	132.8 m³·mol⁻¹	ChemAxon
Polarizability	53.68 Å³	ChemAxon
Number of Rings	4	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]+	217.22	30932474
DeepCCS	[M-H]-	214.863	30932474
DeepCCS	[M-2H]-	247.749	30932474
DeepCCS	[M+Na]+	223.314	30932474
AllCCS	[M+H]+	220.6	32859911
AllCCS	[M+H-H2O]+	219.0	32859911
AllCCS	[M+NH4]+	222.1	32859911
AllCCS	[M+Na]+	222.5	32859911
AllCCS	[M-H]-	210.1	32859911
AllCCS	[M+Na-2H]-	211.5	32859911
AllCCS	[M+HCOO]-	213.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nb-trans-Feruloylserotonin glucoside	COC1=CC(\C=C\C(=O)NCCC2=CNC3=C2C=C(OC2OC(CO)C(O)C(O)C2O)C=C3)=CC=C1O	6069.6	Standard polar	33892256
Nb-trans-Feruloylserotonin glucoside	COC1=CC(\C=C\C(=O)NCCC2=CNC3=C2C=C(OC2OC(CO)C(O)C(O)C2O)C=C3)=CC=C1O	4565.9	Standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside	COC1=CC(\C=C\C(=O)NCCC2=CNC3=C2C=C(OC2OC(CO)C(O)C(O)C2O)C=C3)=CC=C1O	5366.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nb-trans-Feruloylserotonin glucoside,1TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C23)=CC=C1O	5080.9	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,1TMS,isomer #2	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C23)=CC=C1O	5041.9	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,1TMS,isomer #3	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O	5041.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,1TMS,isomer #4	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O	5043.0	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,1TMS,isomer #5	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C23)=CC=C1O[Si](C)(C)C	5097.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,1TMS,isomer #6	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O	5048.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,1TMS,isomer #7	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C23)=CC=C1O	5198.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C23)=CC=C1O	4941.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #10	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O	4841.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #11	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C23)=CC=C1O	5028.9	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #12	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)=CC=C1O	4903.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #13	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O[Si](C)(C)C	4943.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #14	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C23)[Si](C)(C)C)=CC=C1O	4842.0	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #15	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O	5034.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #16	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O[Si](C)(C)C	4945.9	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #17	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O	4841.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #18	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O	5038.6	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #19	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4907.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #2	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O	4935.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #20	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C23)=CC=C1O[Si](C)(C)C	5096.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #21	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O	5037.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #3	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O	4941.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #4	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C23)=CC=C1O[Si](C)(C)C	4975.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O	4879.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #6	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C23)=CC=C1O	5055.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #7	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O	4888.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #8	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O	4897.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TMS,isomer #9	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C23)=CC=C1O[Si](C)(C)C	4941.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O	4851.6	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #10	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O[Si](C)(C)C	4865.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #11	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O	4756.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #12	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O	4941.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #13	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4790.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #14	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C23)=CC=C1O[Si](C)(C)C	4975.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #15	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O	4870.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #16	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)=CC=C1O	4825.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #17	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O[Si](C)(C)C	4851.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #18	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C23)[Si](C)(C)C)=CC=C1O	4739.6	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #19	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O	4903.9	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #2	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O	4855.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #20	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O[Si](C)(C)C	4850.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #21	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O	4737.6	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #22	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O	4905.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #23	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4760.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #24	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C23)=CC=C1O[Si](C)(C)C	4952.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #25	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O	4851.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #26	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)=CC=C1O[Si](C)(C)C	4850.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #27	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O	4745.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #28	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)=CC=C1O	4910.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #29	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4761.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #3	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C23)=CC=C1O[Si](C)(C)C	4867.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #30	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O[Si](C)(C)C	4949.0	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #31	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C23)[Si](C)(C)C)=CC=C1O	4856.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #32	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4756.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #33	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O[Si](C)(C)C	4960.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #34	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O	4850.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #35	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4919.9	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #4	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O	4751.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #5	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C23)=CC=C1O	4934.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #6	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)=CC=C1O	4840.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #7	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O[Si](C)(C)C	4856.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #8	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C23)[Si](C)(C)C)=CC=C1O	4755.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TMS,isomer #9	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O	4924.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)=CC=C1O	4820.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #10	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O	4779.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #11	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)=CC=C1O[Si](C)(C)C	4825.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #12	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O	4698.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #13	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)=CC=C1O	4871.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #14	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4711.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #15	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O[Si](C)(C)C	4884.0	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #16	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C23)[Si](C)(C)C)=CC=C1O	4775.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #17	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4720.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #18	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O[Si](C)(C)C	4905.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #19	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O	4790.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #2	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O[Si](C)(C)C	4839.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #20	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4814.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #21	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)=CC=C1O[Si](C)(C)C	4817.0	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #22	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O	4676.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #23	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)=CC=C1O	4856.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #24	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4701.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #25	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O[Si](C)(C)C	4883.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #26	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C23)[Si](C)(C)C)=CC=C1O	4762.0	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #27	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4706.9	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #28	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O[Si](C)(C)C	4887.9	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #29	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O	4771.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #3	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C23)[Si](C)(C)C)=CC=C1O	4701.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #30	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4801.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #31	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4706.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #32	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)=CC=C1O[Si](C)(C)C	4888.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #33	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O	4771.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #34	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4800.6	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #35	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4806.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #4	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O	4878.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #5	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O[Si](C)(C)C	4834.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #6	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O	4725.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #7	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O	4880.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #8	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4714.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,4TMS,isomer #9	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C23)=CC=C1O[Si](C)(C)C	4902.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #1	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)=CC=C1O[Si](C)(C)C	4813.9	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #10	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4751.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #11	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4688.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #12	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)=CC=C1O[Si](C)(C)C	4863.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #13	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O	4724.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #14	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4741.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #15	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4772.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #16	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4657.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #17	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)=CC=C1O[Si](C)(C)C	4842.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #18	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O	4687.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #19	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4726.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #2	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O	4689.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #20	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4743.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #21	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4735.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #3	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C23)=CC=C1O	4846.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #4	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4690.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #5	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C23)=CC=C1O[Si](C)(C)C	4870.6	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #6	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C23)[Si](C)(C)C)=CC=C1O	4727.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #7	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4720.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #8	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C23)=CC=C1O[Si](C)(C)C	4874.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,5TMS,isomer #9	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C23)[Si](C)(C)C)=CC=C1O	4759.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C23)=CC=C1O	5329.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C23)=CC=C1O	5319.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)=CC=C1O	5306.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O	5327.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5362.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,1TBDMS,isomer #6	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5292.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,1TBDMS,isomer #7	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C23)=CC=C1O	5442.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C23)=CC=C1O	5440.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #10	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5356.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #11	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C23)=CC=C1O	5505.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #12	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O	5443.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #13	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5464.6	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #14	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5355.8	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #15	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)=CC=C1O	5496.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #16	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5475.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #17	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5366.9	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #18	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O	5520.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #19	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5432.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)=CC=C1O	5435.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #20	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5554.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #21	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5472.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O	5453.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5472.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5366.0	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C23)=CC=C1O	5503.0	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)=CC=C1O	5430.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O	5436.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5473.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)=CC=C1O	5599.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #10	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5619.0	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #11	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5461.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #12	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O	5612.6	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #13	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5500.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #14	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5626.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #15	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5518.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #16	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O	5586.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #17	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5604.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #18	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5445.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #19	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)=CC=C1O	5593.0	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O	5610.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #20	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5603.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #21	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5453.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #22	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O	5596.4	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #23	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5499.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #24	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5637.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #25	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5515.0	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #26	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5615.9	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #27	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5464.6	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #28	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O	5609.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #29	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5491.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5610.3	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #30	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5630.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #31	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5521.6	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #32	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5498.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #33	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5641.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #34	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5528.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #35	COC1=CC(/C=C/C(=O)N(CCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5591.9	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5447.7	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C23)=CC=C1O	5597.5	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C23)=CC=C1O	5597.1	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)NCCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)=CC=C1O[Si](C)(C)C(C)(C)C	5605.2	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #8	COC1=CC(/C=C/C(=O)N(CCC2=C[NH]C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	5456.0	Semi standard non polar	33892256
Nb-trans-Feruloylserotonin glucoside,3TBDMS,isomer #9	COC1=CC(/C=C/C(=O)NCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C23)=CC=C1O	5588.1	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 - Nb-trans-Feruloylserotonin glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aba-9511800000-4483ba2d2728b67d412e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nb-trans-Feruloylserotonin glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-054o-5763039000-b4272e18418e0e1beb7f	2017-10-06	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 - Nb-trans-Feruloylserotonin glucoside 10V, Positive-QTOF	splash10-0f7a-0309110000-bebb76605db7dc2f57f0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-trans-Feruloylserotonin glucoside 20V, Positive-QTOF	splash10-004i-0905000000-fdfaaf93ee34cb5d1495	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-trans-Feruloylserotonin glucoside 40V, Positive-QTOF	splash10-01ta-0901000000-fa6dbfbfe8e7ff543295	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-trans-Feruloylserotonin glucoside 10V, Negative-QTOF	splash10-0ik9-1509380000-b68b9058f24012fbd1b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-trans-Feruloylserotonin glucoside 20V, Negative-QTOF	splash10-0udi-1609200000-034f3839391761c1eee9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-trans-Feruloylserotonin glucoside 40V, Negative-QTOF	splash10-0006-4926000000-8f3227d8f4fd108705cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-trans-Feruloylserotonin glucoside 10V, Negative-QTOF	splash10-03di-0100090000-ee645776cd9e76d2e13d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-trans-Feruloylserotonin glucoside 20V, Negative-QTOF	splash10-03g0-3709360000-da4a7c1ed6e302cd99f4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-trans-Feruloylserotonin glucoside 40V, Negative-QTOF	splash10-07ci-1917030000-6c045b36c903d752e834	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-trans-Feruloylserotonin glucoside 10V, Positive-QTOF	splash10-0uxr-0209140000-06ee0b1fad787fcb700e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-trans-Feruloylserotonin glucoside 20V, Positive-QTOF	splash10-0h2b-0509510000-e735e658741b0bde959c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nb-trans-Feruloylserotonin glucoside 40V, Positive-QTOF	splash10-0002-4922100000-b5537578837b697b7941	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB010728

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

131751297

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 Nb-trans-Feruloylserotonin glucoside (HMDB0032761)

MOL for HMDB0032761 (Nb-trans-Feruloylserotonin glucoside)

3D MOL for HMDB0032761 (Nb-trans-Feruloylserotonin glucoside)

3D SDF for HMDB0032761 (Nb-trans-Feruloylserotonin glucoside)

3D-SDF for HMDB0032761 (Nb-trans-Feruloylserotonin glucoside)

PDB for HMDB0032761 (Nb-trans-Feruloylserotonin glucoside)

3D PDB for HMDB0032761 (Nb-trans-Feruloylserotonin glucoside)

SMILES for HMDB0032761 (Nb-trans-Feruloylserotonin glucoside)

INCHI for HMDB0032761 (Nb-trans-Feruloylserotonin glucoside)

Structure for HMDB0032761 (Nb-trans-Feruloylserotonin glucoside)

3D Structure for HMDB0032761 (Nb-trans-Feruloylserotonin glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra