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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-07-16 16:59:42 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240375

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nonadecylresorcinol glucuronide

Description

Nonadecylresorcinol glucuronide, also known as nonadecanoyl-benzenediol glucuronide or ar 19:0-glca, belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Nonadecylresorcinol glucuronide.

Structure

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


  Mrv1652307161918592D          

 39 40  0  0  0  0            999 V2000
10001.472410001.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.187410001.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.902110001.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.619410001.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.332910001.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.048510001.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.764110001.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.477610001.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.193210001.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.908810001.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.622410001.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.338010001.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.051510001.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.757610001.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9994.326010002.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10010.765910001.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 24 20  1  0  0  0  0
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 22 38  1  0  0  0  0
 23 19  1  0  0  0  0
 19 24  2  0  0  0  0
 13 39  1  0  0  0  0
M  END

HMDB0240375
     RDKit          3D
Nonadecylresorcinol glucuronide
 91 92  0  0  0  0  0  0  0  0999 V2000
    9.1126    2.8246    2.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6852    2.6385    2.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3724    2.5818    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7450    0.7615   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    1.3676   -1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    1.0882   -2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4916    1.1965   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 36 88  1  0
 37 89  1  1
 38 90  1  0
 39 91  1  0
M  END


  Mrv1652307161918592D          

 39 40  0  0  0  0            999 V2000
10001.472410001.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.187410001.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10008.622410001.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.338010001.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.051510001.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.757610001.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.042910001.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.328110001.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.613310001.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0240375

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(32)22-25(21-23)38-31-28(35)26(33)27(34)29(39-31)30(36)37/h20-22,26-29,31-35H,2-19H2,1H3,(H,36,37)/t26-,27-,28+,29-,31+/m0/s1

> <INCHI_KEY>
HNUCRFXAZFPYOT-SQQOACJHSA-N

> <FORMULA>
C31H52O8

> <MOLECULAR_WEIGHT>
552.749

> <EXACT_MASS>
552.366218634

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.49423928234916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
7.44

> <JCHEM_LOGP>
7.933978976666667

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.527908367707267

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1768062630828346

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267705830595

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
149.89079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240375
     RDKit          3D
Nonadecylresorcinol glucuronide
 91 92  0  0  0  0  0  0  0  0999 V2000
    9.1126    2.8246    2.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6852    2.6385    2.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4709    3.2291    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    2.5818    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1656    1.1082   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    0.7615   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    1.3676   -1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    1.0882   -2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2208   -0.9104   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3337   -2.4992   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4281   -2.5108    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9001   -0.2827    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -0.8426   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -0.4086   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -2.4922    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -2.9133   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -2.8973   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -4.1514   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -1.4259   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029   -3.0789   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380   -2.0665    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 89  1  1
 38 90  1  0
 39 91  1  0
M  END

HEADER    PROTEIN                                 16-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JUL-19         0                                  
HETATM    1  C   UNK     0    8669.4158670.398   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8670.7508669.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8672.0848670.398   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8673.4238669.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8674.7558670.398   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8676.0918669.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8677.4268670.398   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8678.7588669.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8680.0948670.398   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8681.4308669.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8682.7628670.398   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8684.0988669.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8685.4298670.398   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8668.0818669.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.7478670.398   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.4128669.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8664.0788670.398   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8662.7438669.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8661.4098670.398   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8660.0768672.709   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8658.7428671.939   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8658.7428670.399   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8660.0768669.629   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8661.4108671.939   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    8660.0768674.249   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0    8653.4088675.019   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0    8656.0758675.019   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0    8652.0748672.709   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0    8654.7418668.089   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0    8654.7418674.249   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0    8652.0748669.629   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8656.0758671.939   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0    8656.0758670.399   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8654.7418669.629   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8653.4088670.399   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8653.4088671.939   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8654.7418672.709   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0    8657.4098669.629   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0    8686.7638669.628   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   39                                                       
CONECT   14    1   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   23   24                                                  
CONECT   20   21   24   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   38                                                  
CONECT   23   22   19                                                       
CONECT   24   20   19                                                       
CONECT   25   20                                                            
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   36                                                            
CONECT   29   34                                                            
CONECT   30   26   27   37                                                  
CONECT   31   35                                                            
CONECT   32   37   33                                                       
CONECT   33   38   32   34                                                  
CONECT   34   29   33   35                                                  
CONECT   35   31   34   36                                                  
CONECT   36   28   35   37                                                  
CONECT   37   30   32   36                                                  
CONECT   38   33   22                                                       
CONECT   39   13                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

COMPND    HMDB0240375
HETATM    1  C1  UNL     1       9.113   2.825   2.945  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.685   2.638   2.477  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.471   3.229   1.099  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.372   2.582   0.080  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.166   1.108  -0.065  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.745   0.761  -0.500  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.402   1.368  -1.805  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.041   1.088  -2.323  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.863   1.556  -1.618  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.492   1.197  -0.266  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.307  -0.248   0.056  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.221  -0.910  -0.779  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.095  -2.364  -0.400  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.045  -3.049  -1.214  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.334  -2.499  -1.078  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.891  -2.572   0.332  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.950  -3.965   0.820  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.768  -4.879   0.024  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.205  -4.688  -0.046  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.821  -3.465  -0.556  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.859  -3.303  -1.945  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.491  -2.216  -2.481  1.00  0.00           C  
HETATM   23  O1  UNL     1      -4.519  -2.070  -3.857  1.00  0.00           O  
HETATM   24  C23 UNL     1      -5.102  -1.259  -1.659  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.090  -1.378  -0.290  1.00  0.00           C  
HETATM   26  O2  UNL     1      -5.666  -0.483   0.577  1.00  0.00           O  
HETATM   27  C25 UNL     1      -6.316   0.675   0.180  1.00  0.00           C  
HETATM   28  O3  UNL     1      -5.840   1.816   0.837  1.00  0.00           O  
HETATM   29  C26 UNL     1      -6.776   2.826   0.904  1.00  0.00           C  
HETATM   30  C27 UNL     1      -6.125   4.109   1.207  1.00  0.00           C  
HETATM   31  O4  UNL     1      -4.888   4.170   1.371  1.00  0.00           O  
HETATM   32  O5  UNL     1      -6.864   5.276   1.317  1.00  0.00           O  
HETATM   33  C28 UNL     1      -7.781   2.445   1.985  1.00  0.00           C  
HETATM   34  O6  UNL     1      -8.752   3.444   2.074  1.00  0.00           O  
HETATM   35  C29 UNL     1      -8.345   1.110   1.623  1.00  0.00           C  
HETATM   36  O7  UNL     1      -8.275   0.179   2.671  1.00  0.00           O  
HETATM   37  C30 UNL     1      -7.829   0.557   0.337  1.00  0.00           C  
HETATM   38  O8  UNL     1      -8.506   1.014  -0.797  1.00  0.00           O  
HETATM   39  C31 UNL     1      -4.428  -2.511   0.202  1.00  0.00           C  
HETATM   40  H1  UNL     1       9.764   1.962   2.716  1.00  0.00           H  
HETATM   41  H2  UNL     1       9.087   2.930   4.049  1.00  0.00           H  
HETATM   42  H3  UNL     1       9.555   3.777   2.556  1.00  0.00           H  
HETATM   43  H4  UNL     1       7.027   3.200   3.170  1.00  0.00           H  
HETATM   44  H5  UNL     1       7.426   1.578   2.549  1.00  0.00           H  
HETATM   45  H6  UNL     1       7.794   4.299   1.176  1.00  0.00           H  
HETATM   46  H7  UNL     1       6.414   3.226   0.839  1.00  0.00           H  
HETATM   47  H8  UNL     1       9.420   2.712   0.471  1.00  0.00           H  
HETATM   48  H9  UNL     1       8.308   3.147  -0.852  1.00  0.00           H  
HETATM   49  H10 UNL     1       8.931   0.708  -0.736  1.00  0.00           H  
HETATM   50  H11 UNL     1       8.279   0.654   0.949  1.00  0.00           H  
HETATM   51  H12 UNL     1       6.785  -0.361  -0.665  1.00  0.00           H  
HETATM   52  H13 UNL     1       6.073   0.914   0.317  1.00  0.00           H  
HETATM   53  H14 UNL     1       6.556   2.484  -1.818  1.00  0.00           H  
HETATM   54  H15 UNL     1       7.118   0.960  -2.598  1.00  0.00           H  
HETATM   55  H16 UNL     1       5.040   1.548  -3.381  1.00  0.00           H  
HETATM   56  H17 UNL     1       5.030  -0.010  -2.583  1.00  0.00           H  
HETATM   57  H18 UNL     1       3.911   2.707  -1.645  1.00  0.00           H  
HETATM   58  H19 UNL     1       2.951   1.400  -2.304  1.00  0.00           H  
HETATM   59  H20 UNL     1       2.414   1.625  -0.103  1.00  0.00           H  
HETATM   60  H21 UNL     1       4.023   1.695   0.557  1.00  0.00           H  
HETATM   61  H22 UNL     1       4.227  -0.850   0.096  1.00  0.00           H  
HETATM   62  H23 UNL     1       2.900  -0.283   1.115  1.00  0.00           H  
HETATM   63  H24 UNL     1       2.396  -0.843  -1.856  1.00  0.00           H  
HETATM   64  H25 UNL     1       1.271  -0.409  -0.529  1.00  0.00           H  
HETATM   65  H26 UNL     1       1.905  -2.492   0.694  1.00  0.00           H  
HETATM   66  H27 UNL     1       3.055  -2.913  -0.596  1.00  0.00           H  
HETATM   67  H28 UNL     1       1.332  -2.897  -2.295  1.00  0.00           H  
HETATM   68  H29 UNL     1       1.045  -4.151  -1.086  1.00  0.00           H  
HETATM   69  H30 UNL     1      -0.325  -1.426  -1.375  1.00  0.00           H  
HETATM   70  H31 UNL     1      -1.003  -3.079  -1.734  1.00  0.00           H  
HETATM   71  H32 UNL     1      -1.838  -2.066   0.358  1.00  0.00           H  
HETATM   72  H33 UNL     1      -0.221  -1.970   1.026  1.00  0.00           H  
HETATM   73  H34 UNL     1      -1.304  -3.911   1.904  1.00  0.00           H  
HETATM   74  H35 UNL     1       0.079  -4.421   0.934  1.00  0.00           H  
HETATM   75  H36 UNL     1      -1.385  -4.940  -1.060  1.00  0.00           H  
HETATM   76  H37 UNL     1      -1.592  -5.970   0.376  1.00  0.00           H  
HETATM   77  H38 UNL     1      -3.711  -4.873   0.961  1.00  0.00           H  
HETATM   78  H39 UNL     1      -3.693  -5.528  -0.678  1.00  0.00           H  
HETATM   79  H40 UNL     1      -3.373  -4.064  -2.579  1.00  0.00           H  
HETATM   80  H41 UNL     1      -5.306  -2.489  -4.347  1.00  0.00           H  
HETATM   81  H42 UNL     1      -5.585  -0.425  -2.175  1.00  0.00           H  
HETATM   82  H43 UNL     1      -6.155   0.859  -0.893  1.00  0.00           H  
HETATM   83  H44 UNL     1      -7.323   2.903  -0.076  1.00  0.00           H  
HETATM   84  H45 UNL     1      -7.759   5.387   0.900  1.00  0.00           H  
HETATM   85  H46 UNL     1      -7.206   2.338   2.928  1.00  0.00           H  
HETATM   86  H47 UNL     1      -9.636   3.068   1.870  1.00  0.00           H  
HETATM   87  H48 UNL     1      -9.456   1.266   1.467  1.00  0.00           H  
HETATM   88  H49 UNL     1      -7.439  -0.351   2.476  1.00  0.00           H  
HETATM   89  H50 UNL     1      -8.026  -0.557   0.363  1.00  0.00           H  
HETATM   90  H51 UNL     1      -7.965   0.695  -1.573  1.00  0.00           H  
HETATM   91  H52 UNL     1      -4.411  -2.618   1.278  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   57   58
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   69   70
CONECT   16   17   71   72
CONECT   17   18   73   74
CONECT   18   19   75   76
CONECT   19   20   77   78
CONECT   20   21   21   39
CONECT   21   22   79
CONECT   22   23   24   24
CONECT   23   80
CONECT   24   25   81
CONECT   25   26   39   39
CONECT   26   27
CONECT   27   28   37   82
CONECT   28   29
CONECT   29   30   33   83
CONECT   30   31   31   32
CONECT   32   84
CONECT   33   34   35   85
CONECT   34   86
CONECT   35   36   37   87
CONECT   36   88
CONECT   37   38   89
CONECT   38   90
CONECT   39   91
END

HMDB0240375
     RDKit          3D
Nonadecylresorcinol glucuronide
 91 92  0  0  0  0  0  0  0  0999 V2000
    9.1126    2.8246    2.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6852    2.6385    2.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4709    3.2291    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    2.5818    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1656    1.1082   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    0.7615   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    1.3676   -1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    1.0882   -2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    1.5560   -1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.1965   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -0.2480    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -0.9104   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -2.3638   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -3.0487   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -2.4992   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -2.5715    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -3.9649    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -4.8792    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -4.6878   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207   -3.4650   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586   -3.3034   -1.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -2.2161   -2.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191   -2.0699   -3.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019   -1.2595   -1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895   -1.3781   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660   -0.4835    0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157    0.6746    0.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8402    1.8157    0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7759    2.8259    0.9039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1246    4.1092    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882    4.1697    1.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8638    5.2755    1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7807    2.4454    1.9848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7518    3.4439    2.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3452    1.1100    1.6227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2755    0.1792    2.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8290    0.5574    0.3368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5058    1.0138   -0.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281   -2.5108    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7637    1.9619    2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0871    2.9304    4.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5553    3.7772    2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272    3.2003    3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4257    1.5784    2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.2989    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137    3.2261    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4204    2.7120    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3076    3.1465   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9315    0.7078   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785    0.6540    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7851   -0.3614   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    0.9140    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5557    2.4838   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1177    0.9601   -2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399    1.5482   -3.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -0.0102   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    2.7068   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    1.4002   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    1.6250   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    1.6954    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268   -0.8504    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -0.2827    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -0.8426   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -0.4086   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -2.4922    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -2.9133   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -2.8973   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -4.1514   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -1.4259   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029   -3.0789   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380   -2.0665    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -1.9697    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -3.9113    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -4.4208    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -4.9397   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919   -5.9698    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -4.8732    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -5.5281   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -4.0636   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057   -2.4886   -4.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849   -0.4254   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546    0.8586   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3230    2.9032   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7590    5.3869    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2057    2.3384    2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6364    3.0680    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4563    1.2658    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4387   -0.3514    2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0264   -0.5572    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648    0.6948   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112   -2.6180    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 25 39  2  0
 39 20  1  0
 37 27  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
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 15 69  1  0
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 16 71  1  0
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 17 74  1  0
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 19 78  1  0
 21 79  1  0
 23 80  1  0
 24 81  1  0
 27 82  1  6
 29 83  1  6
 32 84  1  0
 33 85  1  1
 34 86  1  0
 35 87  1  6
 36 88  1  0
 37 89  1  1
 38 90  1  0
 39 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AR 19:0-glca	HMDB
Alkylresorcinol 19:0-glca	HMDB
Nonadecanoyl-benzenediol glucuronide	HMDB
Nonadecanoylresorcinol glucuronide	HMDB
Nonadecyl-benzenediol glucuronide	HMDB
Nonadecylresorcinol glucuronide	HMDB

Chemical Formula

C₃₁H₅₂O₈

Average Molecular Weight

552.749

Monoisotopic Molecular Weight

552.366218634

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1

InChI Identifier

InChI=1S/C31H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(32)22-25(21-23)38-31-28(35)26(33)27(34)29(39-31)30(36)37/h20-22,26-29,31-35H,2-19H2,1H3,(H,36,37)/t26-,27-,28+,29-,31+/m0/s1

InChI Key

HNUCRFXAZFPYOT-SQQOACJHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.44	ALOGPS
logP	7.93	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	149.89 m³·mol⁻¹	ChemAxon
Polarizability	66.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	231.239	30932474
DeepCCS	[M-H]-	229.259	30932474
DeepCCS	[M-2H]-	263.124	30932474
DeepCCS	[M+Na]+	238.249	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nonadecylresorcinol glucuronide	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1	5198.6	Standard polar	33892256
Nonadecylresorcinol glucuronide	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1	4190.5	Standard non polar	33892256
Nonadecylresorcinol glucuronide	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1	4437.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nonadecylresorcinol glucuronide,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1	4357.7	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	4311.8	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,1TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	4288.6	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	4316.5	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,1TMS,isomer #5	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1	4278.1	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1	4318.4	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TMS,isomer #10	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	4275.8	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1	4321.2	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1	4296.4	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	4324.6	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TMS,isomer #5	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	4268.4	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TMS,isomer #6	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	4274.4	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TMS,isomer #7	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	4278.9	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TMS,isomer #8	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	4255.3	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TMS,isomer #9	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	4258.1	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1	4249.6	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TMS,isomer #10	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	4195.1	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1	4257.5	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	4259.1	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1	4239.4	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TMS,isomer #5	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	4236.4	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TMS,isomer #6	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	4230.5	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TMS,isomer #7	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	4198.6	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TMS,isomer #8	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	4218.3	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TMS,isomer #9	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	4203.7	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,4TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1	4197.5	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,4TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	4218.2	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,4TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	4206.9	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,4TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	4186.3	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,4TMS,isomer #5	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	4179.5	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4555.1	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	4502.1	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4473.0	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4513.9	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,1TBDMS,isomer #5	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1	4514.7	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4732.9	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TBDMS,isomer #10	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4717.0	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4706.2	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4676.8	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4710.3	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TBDMS,isomer #5	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	4697.5	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TBDMS,isomer #6	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4669.4	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TBDMS,isomer #7	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4677.7	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TBDMS,isomer #8	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4673.2	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,2TBDMS,isomer #9	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4659.4	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4877.9	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TBDMS,isomer #10	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4830.0	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4849.1	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4893.3	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4848.1	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TBDMS,isomer #5	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4854.9	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TBDMS,isomer #6	CCCCCCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4838.3	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TBDMS,isomer #7	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4819.6	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TBDMS,isomer #8	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4864.5	Semi standard non polar	33892256
Nonadecylresorcinol glucuronide,3TBDMS,isomer #9	CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4803.4	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 - Nonadecylresorcinol glucuronide GC-MS ("Nonadecylresorcinol glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecylresorcinol glucuronide GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-15	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 - Nonadecylresorcinol glucuronide 10V, Positive-QTOF	splash10-0udi-0001090000-b13a742d9db02813b877	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecylresorcinol glucuronide 20V, Positive-QTOF	splash10-0kdr-2129050000-71f67449b85f9584e239	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecylresorcinol glucuronide 40V, Positive-QTOF	splash10-0f6x-9651000000-2eee19672cae23250d92	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecylresorcinol glucuronide 10V, Negative-QTOF	splash10-0udi-0100090000-aebccdfb00e9fda61939	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecylresorcinol glucuronide 20V, Negative-QTOF	splash10-0kdi-6307290000-c7539f3b91dd21782d60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecylresorcinol glucuronide 40V, Negative-QTOF	splash10-0adu-9506100000-11089a58127f955a4d5f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

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

Not Available

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

Hanhineva K, Lankinen MA, Pedret A, Schwab U, Kolehmainen M, Paananen J, de Mello V, Sola R, Lehtonen M, Poutanen K, Uusitupa M, Mykkanen H: Nontargeted metabolite profiling discriminates diet-specific biomarkers for consumption of whole grains, fatty fish, and bilberries in a randomized controlled trial. J Nutr. 2015 Jan;145(1):7-17. doi: 10.3945/jn.114.196840. Epub 2014 Nov 12. [PubMed:25527657 ]
Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]

Showing metabocard for Nonadecylresorcinol glucuronide (HMDB0240375)

MOL for HMDB0240375 (Nonadecylresorcinol glucuronide)

3D MOL for HMDB0240375 (Nonadecylresorcinol glucuronide)

3D SDF for HMDB0240375 (Nonadecylresorcinol glucuronide)

3D-SDF for HMDB0240375 (Nonadecylresorcinol glucuronide)

PDB for HMDB0240375 (Nonadecylresorcinol glucuronide)

3D PDB for HMDB0240375 (Nonadecylresorcinol glucuronide)

SMILES for HMDB0240375 (Nonadecylresorcinol glucuronide)

INCHI for HMDB0240375 (Nonadecylresorcinol glucuronide)

Structure for HMDB0240375 (Nonadecylresorcinol glucuronide)

3D Structure for HMDB0240375 (Nonadecylresorcinol glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra