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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:18:43 UTC

Update Date

2021-09-14 15:18:17 UTC

HMDB ID

HMDB0059997

Secondary Accession Numbers

HMDB59997

Metabolite Identification

Common Name

Dihyroxy-1H-indole glucuronide I

Description

Dihyroxy-1H-indole glucuronide I 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. Dihyroxy-1H-indole glucuronide I is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0059997
     RDKit          3D
Dihyroxy-1H-indole glucuronide I
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.7203   -0.3790    2.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    0.0284    2.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    0.4104    3.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    0.1020    1.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6622    0.5772    1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -0.0698    0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2290    0.4294   -0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -0.0348   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    0.8558   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    0.4884   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073    1.1501   -0.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    0.3318   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229   -0.8924   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -0.8087   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719   -1.7268    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -1.3041    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -2.2441    0.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -0.0198   -1.2435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3902   -1.2780   -1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    0.9992   -1.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5118    2.2860   -1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397    0.9847    0.1356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0627    0.5904   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -0.2368    4.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   -0.9278    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -1.1292    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    1.8710   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    2.1469   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002    0.5825   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1148   -1.7715    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -2.7449    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -3.1861    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238    0.2838   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -1.7839   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    0.7552   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    2.5372   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    2.0156    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528    1.1117    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  4  1  0
 16  8  1  0
 14 10  2  0
  3 24  1  0
  4 25  1  6
  6 26  1  1
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 17 32  1  0
 18 33  1  6
 19 34  1  0
 20 35  1  6
 21 36  1  0
 22 37  1  1
 23 38  1  0
M  END

  Mrv1652304062013132D          

 23 25  0  0  0  0            999 V2000
   -4.3902   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -2.7889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -3.7714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5336   -4.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5336   -5.0090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8191   -5.4215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1047   -5.0090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1047   -4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -6.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -6.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2481   -5.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2481   -3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 21  1  6  0  0  0
 14 22  1  1  0  0  0
 13 23  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0059997

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=CN3)C=C2O)O[C@H]([C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO8/c16-7-3-5-1-2-15-6(5)4-8(7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-19H,(H,20,21)/t9-,10-,11+,12-,14+/m1/s1

> <INCHI_KEY>
IAHCDPVIVIKDFJ-DIACKHNESA-N

> <FORMULA>
C14H15NO8

> <MOLECULAR_WEIGHT>
325.2708

> <EXACT_MASS>
325.079766461

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.194461372743778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(5-hydroxy-1H-indol-6-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.4829163896666664

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.290181689415187

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2195892695368324

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279813918967

> <JCHEM_POLAR_SURFACE_AREA>
152.47

> <JCHEM_REFRACTIVITY>
73.11810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(5-hydroxy-1H-indol-6-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059997
     RDKit          3D
Dihyroxy-1H-indole glucuronide I
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.7203   -0.3790    2.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    0.0284    2.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    0.4104    3.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    0.1020    1.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6622    0.5772    1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -0.0698    0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2290    0.4294   -0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -0.0348   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    0.8558   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    0.4884   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073    1.1501   -0.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    0.3318   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229   -0.8924   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -0.8087   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719   -1.7268    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -1.3041    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -2.2441    0.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -0.0198   -1.2435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3902   -1.2780   -1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    0.9992   -1.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5118    2.2860   -1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397    0.9847    0.1356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0627    0.5904   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -0.2368    4.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   -0.9278    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -1.1292    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    1.8710   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    2.1469   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002    0.5825   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1148   -1.7715    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -2.7449    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -3.1861    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238    0.2838   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -1.7839   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    0.7552   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    2.5372   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    2.0156    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528    1.1117    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  4  1  0
 16  8  1  0
 14 10  2  0
  3 24  1  0
  4 25  1  6
  6 26  1  1
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 17 32  1  0
 18 33  1  6
 19 34  1  0
 20 35  1  6
 21 36  1  0
 22 37  1  1
 23 38  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -8.195  -2.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.529  -3.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.529  -4.730   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.195  -5.500   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.861  -4.730   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.861  -3.190   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.397  -5.206   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.492  -3.960   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.397  -2.714   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.862  -2.420   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0     -10.862  -5.500   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.862  -7.040   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.196  -7.810   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.196  -9.350   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.862 -10.120   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.529  -9.350   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.529  -7.810   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.195 -10.120   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.861  -9.350   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -8.195 -11.660   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -10.862 -11.660   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -13.530 -10.120   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -13.530  -7.040   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    7    6                                                  
CONECT    6    1    5    9                                                  
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    6    8                                                       
CONECT   10    2                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   12   16                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15                                                            
CONECT   22   14                                                            
CONECT   23   13                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0059997
HETATM    1  O1  UNL     1      -4.720  -0.379   2.587  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.553   0.028   2.421  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.817   0.410   3.522  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.973   0.102   1.092  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.662   0.577   1.077  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.029  -0.070   0.000  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.229   0.429  -0.205  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.489  -0.035  -0.135  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.536   0.856  -0.442  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.848   0.488  -0.402  1.00  0.00           C  
HETATM   11  N1  UNL     1       5.007   1.150  -0.649  1.00  0.00           N  
HETATM   12  C7  UNL     1       6.046   0.332  -0.467  1.00  0.00           C  
HETATM   13  C8  UNL     1       5.523  -0.892  -0.091  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.147  -0.809  -0.047  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.172  -1.727   0.264  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.832  -1.304   0.210  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.876  -2.244   0.526  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.898  -0.020  -1.244  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.390  -1.278  -1.584  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.989   0.999  -1.157  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.512   2.286  -1.468  1.00  0.00           O  
HETATM   22  C14 UNL     1      -3.740   0.985   0.136  1.00  0.00           C  
HETATM   23  O8  UNL     1      -5.063   0.590  -0.002  1.00  0.00           O  
HETATM   24  H1  UNL     1      -2.545  -0.237   4.253  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.999  -0.928   0.645  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.005  -1.129   0.302  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.299   1.871  -0.720  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.100   2.147  -0.938  1.00  0.00           H  
HETATM   29  H6  UNL     1       7.100   0.583  -0.591  1.00  0.00           H  
HETATM   30  H7  UNL     1       6.115  -1.772   0.130  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.394  -2.745   0.544  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.053  -3.186   0.786  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.224   0.284  -2.078  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.720  -1.784  -2.145  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.728   0.755  -1.967  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.820   2.537  -0.806  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.727   2.016   0.548  1.00  0.00           H  
HETATM   38  H15 UNL     1      -5.653   1.112   0.628  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5   22   25
CONECT    5    6
CONECT    6    7   18   26
CONECT    7    8
CONECT    8    9    9   16
CONECT    9   10   27
CONECT   10   11   14   14
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   13   14   30
CONECT   14   15
CONECT   15   16   16   31
CONECT   16   17
CONECT   17   32
CONECT   18   19   20   33
CONECT   19   34
CONECT   20   21   22   35
CONECT   21   36
CONECT   22   23   37
CONECT   23   38
END

HMDB0059997
     RDKit          3D
Dihyroxy-1H-indole glucuronide I
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.7203   -0.3790    2.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    0.0284    2.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    0.4104    3.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    0.1020    1.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6622    0.5772    1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -0.0698    0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2290    0.4294   -0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -0.0348   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    0.8558   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    0.4884   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073    1.1501   -0.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    0.3318   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229   -0.8924   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -0.8087   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719   -1.7268    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -1.3041    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -2.2441    0.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -0.0198   -1.2435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3902   -1.2780   -1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    0.9992   -1.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5118    2.2860   -1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397    0.9847    0.1356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0627    0.5904   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -0.2368    4.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   -0.9278    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -1.1292    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    1.8710   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    2.1469   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002    0.5825   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1148   -1.7715    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -2.7449    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -3.1861    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238    0.2838   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -1.7839   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    0.7552   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    2.5372   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    2.0156    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528    1.1117    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  4  1  0
 16  8  1  0
 14 10  2  0
  3 24  1  0
  4 25  1  6
  6 26  1  1
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 17 32  1  0
 18 33  1  6
 19 34  1  0
 20 35  1  6
 21 36  1  0
 22 37  1  1
 23 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2R,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-[(5-hydroxy-1H-indol-6-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₁₄H₁₅NO₈

Average Molecular Weight

325.2708

Monoisotopic Molecular Weight

325.079766461

IUPAC Name

(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(5-hydroxy-1H-indol-6-yl)oxy]oxane-2-carboxylic acid

Traditional Name

(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(5-hydroxy-1H-indol-6-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=CN3)C=C2O)O[C@H]([C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C14H15NO8/c16-7-3-5-1-2-15-6(5)4-8(7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-19H,(H,20,21)/t9-,10-,11+,12-,14+/m1/s1

InChI Key

IAHCDPVIVIKDFJ-DIACKHNESA-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Hydroxyindole
Indole
Indole or derivatives
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy acid
Monosaccharide
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Pyrrole
Secondary alcohol
Polyol
Organoheterocyclic compound
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Acetal
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0059997)

Organ

Liver (HMDB: HMDB0059997)
Kidney (HMDB: HMDB0059997)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059997)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

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
Water Solubility	13.7 g/L	ALOGPS
logP	0	ALOGPS
logP	-0.48	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	152.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	73.12 m³·mol⁻¹	ChemAxon
Polarizability	30.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	173.919	31661259
DarkChem	[M-H]-	170.372	31661259
DeepCCS	[M+H]+	173.72	30932474
DeepCCS	[M-H]-	171.324	30932474
DeepCCS	[M-2H]-	204.54	30932474
DeepCCS	[M+Na]+	179.633	30932474
AllCCS	[M+H]+	174.7	32859911
AllCCS	[M+H-H2O]+	171.5	32859911
AllCCS	[M+NH4]+	177.6	32859911
AllCCS	[M+Na]+	178.5	32859911
AllCCS	[M-H]-	170.4	32859911
AllCCS	[M+Na-2H]-	170.0	32859911
AllCCS	[M+HCOO]-	169.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihyroxy-1H-indole glucuronide I	O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=CN3)C=C2O)O[C@H]([C@@H]1O)C(O)=O	4872.0	Standard polar	33892256
Dihyroxy-1H-indole glucuronide I	O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=CN3)C=C2O)O[C@H]([C@@H]1O)C(O)=O	3168.4	Standard non polar	33892256
Dihyroxy-1H-indole glucuronide I	O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=CN3)C=C2O)O[C@H]([C@@H]1O)C(O)=O	3160.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihyroxy-1H-indole glucuronide I,1TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=C[NH]3)C=C2O)O[C@@H](C(=O)O)[C@@H]1O	3103.5	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=C[NH]3)C=C2O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O	3101.6	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,1TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[NH]C=C2	3137.9	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC2=CC3=C(C=C[NH]3)C=C2O)O[C@H]1C(=O)O	3089.9	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O)[C@H](O)[C@H]1O	3100.9	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,1TMS,isomer #6	C[Si](C)(C)N1C=CC2=CC(O)=C(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)C=C21	3130.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=C[NH]3)C=C2O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C	3054.7	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3082.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TMS,isomer #11	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O)[NH]C=C2	3040.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TMS,isomer #12	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)N([Si](C)(C)C)C=C2	3121.7	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TMS,isomer #13	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3063.3	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O)O[C@H]1C(=O)O	3093.2	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O)[C@@H](O)[C@H](O)[C@H]1O	3085.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O)[NH]C=C2	3060.2	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3059.2	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=C[NH]3)C=C2O)O[C@@H](C(=O)O)[C@@H]1O[Si](C)(C)C	3055.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O)O[C@@H](C(=O)O)[C@@H]1O	3109.4	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C)[NH]C=C2	3046.8	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3063.8	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=C[NH]3)C=C2O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O	3051.3	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O	3093.2	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[NH]C=C2	3058.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O)O[C@@H](C(=O)O)[C@@H]1O[Si](C)(C)C	3065.1	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3071.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #12	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[NH]C=C2	3065.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #13	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C)N([Si](C)(C)C)C=C2	3064.3	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3076.3	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3074.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O	3078.1	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3082.7	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3044.7	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O)N([Si](C)(C)C)C=C2	3063.7	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3054.9	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3079.3	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=C[NH]3)C=C2O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3052.3	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C	3075.5	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3069.7	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[NH]C=C2	3061.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O)N([Si](C)(C)C)C=C2	3074.9	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3062.6	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3066.7	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3091.9	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3102.3	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3119.3	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3074.9	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TMS,isomer #13	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)N([Si](C)(C)C)C=C2	3091.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3113.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3087.8	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[NH]C=C2	3091.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)N([Si](C)(C)C)C=C2	3079.7	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3114.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3084.9	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3099.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3111.2	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3065.5	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)N([Si](C)(C)C)C=C2	3083.7	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3173.4	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3106.5	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,5TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)N([Si](C)(C)C)C=C2	3132.1	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3150.2	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3128.5	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3135.5	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3182.9	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2983.5	Standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C)C=C2O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3180.1	Standard polar	33892256
Dihyroxy-1H-indole glucuronide I,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=C[NH]3)C=C2O)O[C@@H](C(=O)O)[C@@H]1O	3394.2	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=C[NH]3)C=C2O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O	3393.2	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[NH]C=C2	3409.8	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC2=CC3=C(C=C[NH]3)C=C2O)O[C@H]1C(=O)O	3365.8	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O)[C@H](O)[C@H]1O	3376.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C=CC2=CC(O)=C(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)C=C21	3420.8	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=C[NH]3)C=C2O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3596.1	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3585.5	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[NH]C=C2	3578.4	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)N([Si](C)(C)C(C)(C)C)C=C2	3623.4	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3588.1	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O)O[C@H]1C(=O)O	3615.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O)[C@@H](O)[C@H](O)[C@H]1O	3608.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[NH]C=C2	3609.1	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3582.9	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=C[NH]3)C=C2O)O[C@@H](C(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	3578.2	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O)O[C@@H](C(=O)O)[C@@H]1O	3639.9	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[NH]C=C2	3596.7	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3590.9	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=C[NH]3)C=C2O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3583.4	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O	3628.9	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[NH]C=C2	3801.5	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O)O[C@@H](C(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	3802.8	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3805.3	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[NH]C=C2	3799.3	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2	3824.1	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3815.2	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3799.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3815.7	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3805.3	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3781.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)N([Si](C)(C)C(C)(C)C)C=C2	3811.1	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3784.2	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3800.3	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=C[NH]3)C=C2O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3788.8	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3818.7	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3799.4	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[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]1O)[NH]C=C2	3787.8	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)N([Si](C)(C)C(C)(C)C)C=C2	3828.2	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3784.1	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3792.4	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[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]1O	3966.2	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3958.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4009.2	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3967.9	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2	3989.1	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3995.6	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3971.6	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[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]1O[Si](C)(C)C(C)(C)C)[NH]C=C2	3982.4	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2	3975.6	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4007.6	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3948.8	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3970.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3978.5	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3959.6	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[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]1O)N([Si](C)(C)C(C)(C)C)C=C2	3972.1	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=C[NH]3)C=C2O[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]1O[Si](C)(C)C(C)(C)C	4159.8	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O[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]1O	4104.0	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1O[C@H]1O[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]1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2	4145.2	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4142.8	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4110.4	Semi standard non polar	33892256
Dihyroxy-1H-indole glucuronide I,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1O[C@H](OC2=CC3=C(C=CN3[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4155.5	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 - Dihyroxy-1H-indole glucuronide I GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9441000000-b2bcc42e4bdb6468f4c8	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihyroxy-1H-indole glucuronide I GC-MS (5 TMS) - 70eV, Positive	splash10-00di-2021029000-6bf83305083b84c11daa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihyroxy-1H-indole glucuronide I GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Dihyroxy-1H-indole glucuronide I 10V, Positive-QTOF	splash10-0zfr-0906000000-7c8316222c5a8a9827c6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihyroxy-1H-indole glucuronide I 20V, Positive-QTOF	splash10-0udi-0900000000-0c32ab7b716587079d28	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihyroxy-1H-indole glucuronide I 40V, Positive-QTOF	splash10-0ul0-1900000000-faea39d5a68c3fe44027	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihyroxy-1H-indole glucuronide I 10V, Negative-QTOF	splash10-00dj-1938000000-651a7999fa73f2001a4e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihyroxy-1H-indole glucuronide I 20V, Negative-QTOF	splash10-0002-1911000000-48832d74aa127f8839a0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihyroxy-1H-indole glucuronide I 40V, Negative-QTOF	splash10-006t-2900000000-9657acbfe20d8dbfde1c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihyroxy-1H-indole glucuronide I 10V, Positive-QTOF	splash10-0fb9-0409000000-4e7746089fd7d70db285	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihyroxy-1H-indole glucuronide I 20V, Positive-QTOF	splash10-0ue9-0912000000-932d31807ec97998a4c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihyroxy-1H-indole glucuronide I 40V, Positive-QTOF	splash10-0ue9-3900000000-9447ce63042842afae32	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihyroxy-1H-indole glucuronide I 10V, Negative-QTOF	splash10-0aba-0419000000-5e91361931a23486a43a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihyroxy-1H-indole glucuronide I 20V, Negative-QTOF	splash10-0002-3911000000-d332e7d4028d21bdd1d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihyroxy-1H-indole glucuronide I 40V, Negative-QTOF	splash10-0005-4900000000-b569fffc23a0de10128c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	details

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

124202061

PDB ID

Not Available

ChEBI ID

88744

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

van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]

Showing metabocard for Dihyroxy-1H-indole glucuronide I (HMDB0059997)

MOL for HMDB0059997 (Dihyroxy-1H-indole glucuronide I)

3D MOL for HMDB0059997 (Dihyroxy-1H-indole glucuronide I)

3D SDF for HMDB0059997 (Dihyroxy-1H-indole glucuronide I)

3D-SDF for HMDB0059997 (Dihyroxy-1H-indole glucuronide I)

PDB for HMDB0059997 (Dihyroxy-1H-indole glucuronide I)

3D PDB for HMDB0059997 (Dihyroxy-1H-indole glucuronide I)

SMILES for HMDB0059997 (Dihyroxy-1H-indole glucuronide I)

INCHI for HMDB0059997 (Dihyroxy-1H-indole glucuronide I)

Structure for HMDB0059997 (Dihyroxy-1H-indole glucuronide I)

3D Structure for HMDB0059997 (Dihyroxy-1H-indole glucuronide I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra