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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (18) Show 18 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-16 08:39:43 UTC

Update Date

2021-09-14 15:47:10 UTC

HMDB ID

HMDB0010363

Secondary Accession Numbers

HMDB10363

Metabolite Identification

Common Name

5-Hydroxy-6-methoxyindole glucuronide

Description

5-Hydroxy-6-methoxyindole glucuronide is a natural human metabolite of 5-hydroxy-6-methoxyindole generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.

Structure

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

HMDB0010363
     RDKit          3D
5-Hydroxy-6-methoxyindole glucuronide
 41 43  0  0  0  0  0  0  0  0999 V2000
    3.4438   -1.5756    2.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -1.1774    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -0.5374    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -0.2922   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.3337   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    0.6947   -2.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    1.2867   -3.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    1.2995   -3.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    0.7044   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    0.4517   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -0.1739   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -0.4650    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -0.2236    0.0512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8743    0.6961    0.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.3485    0.2648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7972    2.0250    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    2.6592    0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    1.9601    2.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    0.3990   -0.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3143    0.5724   -1.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -1.0340   -0.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1910   -1.2760    1.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -1.4459   -0.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7961   -2.0012   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.7498    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -2.0182    3.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114   -2.4190    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -0.5865    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400    0.5385   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    1.6735   -3.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    1.7117   -3.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    0.7480   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    0.2932   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    2.1258   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    2.5465    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683    0.6599   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -0.2113   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -1.6574   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -2.2712    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -2.2402    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -2.3726   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11  3  1  0
 23 13  1  0
  9  5  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 13 33  1  6
 15 34  1  6
 18 35  1  0
 19 36  1  6
 20 37  1  0
 21 38  1  6
 22 39  1  0
 23 40  1  1
 24 41  1  0
M  END


  Mrv0541 02241200522D          

 24 26  0  0  1  0            999 V2000
   16.1583   -7.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8728   -5.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3018   -8.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3018   -6.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8728   -9.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7293   -7.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4439   -9.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8728   -4.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7968   -4.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5872   -7.9709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5872   -7.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8728   -8.3834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8728   -6.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1583   -7.9709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4439   -8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5872   -5.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3018   -5.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5872   -4.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0162   -5.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0162   -4.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3018   -4.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7968   -5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2783   -5.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8728   -3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 13  2  1  1  0  0  0
  2 16  1  0  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
 12  5  1  6  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010363

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2C=CNC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO8/c1-22-8-5-7-6(2-3-16-7)4-9(8)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-5,10-13,15-19H,1H3,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
MLRMPLSCFCMXGJ-DKBOKBLXSA-N

> <FORMULA>
C15H17NO8

> <MOLECULAR_WEIGHT>
339.2974

> <EXACT_MASS>
339.095416525

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.1195046041887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.33702233366666673

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21667401559057

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2890925401844977

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279779644473

> <JCHEM_POLAR_SURFACE_AREA>
141.47000000000003

> <JCHEM_REFRACTIVITY>
77.60040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010363
     RDKit          3D
5-Hydroxy-6-methoxyindole glucuronide
 41 43  0  0  0  0  0  0  0  0999 V2000
    3.4438   -1.5756    2.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -1.1774    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -0.5374    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -0.2922   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.3337   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    0.6947   -2.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    1.2867   -3.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    1.2995   -3.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    0.7044   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    0.4517   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -0.1739   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -0.4650    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -0.2236    0.0512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8743    0.6961    0.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.3485    0.2648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7972    2.0250    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    2.6592    0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    1.9601    2.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    0.3990   -0.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3143    0.5724   -1.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -1.0340   -0.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1910   -1.2760    1.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -1.4459   -0.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7961   -2.0012   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.7498    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -2.0182    3.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114   -2.4190    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -0.5865    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400    0.5385   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    1.6735   -3.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    1.7117   -3.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    0.7480   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    0.2932   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    2.1258   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    2.5465    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683    0.6599   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -0.2113   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -1.6574   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -2.2712    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -2.2402    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -2.3726   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11  3  1  0
 23 13  1  0
  9  5  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 13 33  1  6
 15 34  1  6
 18 35  1  0
 19 36  1  6
 20 37  1  0
 21 38  1  6
 22 39  1  0
 23 40  1  1
 24 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      30.162 -13.339   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      31.496 -11.029   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      34.163 -15.649   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.163 -12.569   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.496 -17.189   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      27.495 -14.879   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      28.829 -17.189   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      31.496  -7.949   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      36.954  -8.250   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      32.829 -14.879   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.829 -13.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.496 -15.649   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.496 -12.569   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.162 -14.879   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.829 -15.649   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.829 -10.259   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.163 -11.029   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.829  -8.719   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.497 -10.259   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.497  -8.719   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.163  -7.949   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.954 -10.728   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.853  -9.489   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.496  -6.409   0.000  0.00  0.00           C+0
CONECT    1   13   14                                                       
CONECT    2   13   16                                                       
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   15                                                            
CONECT    7   15                                                            
CONECT    8   18   24                                                       
CONECT    9   20   23                                                       
CONECT   10    3   11   12                                                  
CONECT   11    4   10   13                                                  
CONECT   12    5   10   14                                                  
CONECT   13    1    2   11                                                  
CONECT   14    1   12   15                                                  
CONECT   15    6    7   14                                                  
CONECT   16    2   17   18                                                  
CONECT   17   16   19                                                       
CONECT   18    8   16   21                                                  
CONECT   19   17   20   22                                                  
CONECT   20    9   19   21                                                  
CONECT   21   18   20                                                       
CONECT   22   19   23                                                       
CONECT   23    9   22                                                       
CONECT   24    8                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0010363
HETATM    1  C1  UNL     1       3.444  -1.576   2.436  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.310  -1.177   1.721  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.381  -0.537   0.477  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.627  -0.292  -0.060  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.768   0.334  -1.280  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.842   0.695  -2.033  1.00  0.00           N  
HETATM    7  C5  UNL     1       4.407   1.287  -3.158  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.030   1.300  -3.114  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.616   0.704  -1.941  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.356   0.452  -1.388  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.214  -0.174  -0.169  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.036  -0.465   0.454  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.264  -0.224   0.051  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.874   0.696   0.896  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.935   1.348   0.265  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.797   2.025   1.247  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.795   2.659   0.861  1.00  0.00           O  
HETATM   18  O5  UNL     1      -3.506   1.960   2.587  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.694   0.399  -0.638  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.314   0.572  -1.960  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.540  -1.034  -0.192  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.191  -1.276   1.014  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.095  -1.446  -0.154  1.00  0.00           C  
HETATM   24  O8  UNL     1      -1.796  -2.001  -1.420  1.00  0.00           O  
HETATM   25  H1  UNL     1       4.164  -0.750   2.593  1.00  0.00           H  
HETATM   26  H2  UNL     1       3.092  -2.018   3.394  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.911  -2.419   1.867  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.527  -0.586   0.465  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.840   0.538  -1.780  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.063   1.673  -3.940  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.397   1.712  -3.881  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.486   0.748  -1.919  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.228   0.293  -0.953  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.488   2.126  -0.389  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.812   2.547   3.035  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.768   0.660  -0.560  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.458  -0.211  -2.520  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.054  -1.657  -0.952  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.135  -2.271   1.156  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.899  -2.240   0.599  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.868  -2.373  -1.308  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   28
CONECT    5    6    9    9
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   31
CONECT    9   10
CONECT   10   11   11   32
CONECT   11   12
CONECT   12   13
CONECT   13   14   23   33
CONECT   14   15
CONECT   15   16   19   34
CONECT   16   17   17   18
CONECT   18   35
CONECT   19   20   21   36
CONECT   20   37
CONECT   21   22   23   38
CONECT   22   39
CONECT   23   24   40
CONECT   24   41
END

HMDB0010363
     RDKit          3D
5-Hydroxy-6-methoxyindole glucuronide
 41 43  0  0  0  0  0  0  0  0999 V2000
    3.4438   -1.5756    2.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -1.1774    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -0.5374    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -0.2922   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.3337   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    0.6947   -2.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    1.2867   -3.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    1.2995   -3.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    0.7044   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    0.4517   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -0.1739   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -0.4650    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -0.2236    0.0512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8743    0.6961    0.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.3485    0.2648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7972    2.0250    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    2.6592    0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    1.9601    2.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    0.3990   -0.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3143    0.5724   -1.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -1.0340   -0.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1910   -1.2760    1.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -1.4459   -0.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7961   -2.0012   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.7498    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -2.0182    3.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114   -2.4190    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -0.5865    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400    0.5385   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    1.6735   -3.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    1.7117   -3.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    0.7480   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    0.2932   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    2.1258   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    2.5465    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683    0.6599   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -0.2113   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -1.6574   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -2.2712    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -2.2402    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -2.3726   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11  3  1  0
 23 13  1  0
  9  5  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 13 33  1  6
 15 34  1  6
 18 35  1  0
 19 36  1  6
 20 37  1  0
 21 38  1  6
 22 39  1  0
 23 40  1  1
 24 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-6-methoxyindole glucuronoside	HMDB
6-Methoxy-1H-indol-5-yl-beta-D-glucopyranosiduronic acid	HMDB
6-Methoxy-1H-indol-5-yl-beta-delta-glucopyranosiduronic acid	HMDB
5-H-6-MIG	MeSH, HMDB
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylate	Generator, HMDB
5-Hydroxy-6-methoxyindole glucuronide	MeSH

Chemical Formula

C₁₅H₁₇NO₈

Average Molecular Weight

339.2974

Monoisotopic Molecular Weight

339.095416525

IUPAC Name

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

Traditional Name

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

CAS Registry Number

77463-71-9

SMILES

COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2C=CNC2=C1

InChI Identifier

InChI=1S/C15H17NO8/c1-22-8-5-7-6(2-3-16-7)4-9(8)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-5,10-13,15-19H,1H3,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1

InChI Key

MLRMPLSCFCMXGJ-DKBOKBLXSA-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
Indole
Indole or derivatives
Anisole
Alkyl aryl ether
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Benzenoid
Oxane
Pyran
Pyrrole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Ether
Carboxylic acid
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0010363)
Urine (HMDB: HMDB0010363)

Organ

Liver (HMDB: HMDB0010363)
Kidney (HMDB: HMDB0010363)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010363)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010363)

Source

Endogenous

Endogenous (HMDB: HMDB0010363)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0010363)

Physical Properties

State

Solid

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	10.4 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	-0.34	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.6 m³·mol⁻¹	ChemAxon
Polarizability	32.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	180.011	31661259
DarkChem	[M-H]-	178.126	31661259
DeepCCS	[M+H]+	176.657	30932474
DeepCCS	[M-H]-	174.261	30932474
DeepCCS	[M-2H]-	207.458	30932474
DeepCCS	[M+Na]+	182.569	30932474
AllCCS	[M+H]+	178.7	32859911
AllCCS	[M+H-H2O]+	175.6	32859911
AllCCS	[M+NH4]+	181.5	32859911
AllCCS	[M+Na]+	182.4	32859911
AllCCS	[M-H]-	175.0	32859911
AllCCS	[M+Na-2H]-	174.7	32859911
AllCCS	[M+HCOO]-	174.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-6-methoxyindole glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2C=CNC2=C1	4750.4	Standard polar	33892256
5-Hydroxy-6-methoxyindole glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2C=CNC2=C1	3052.6	Standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2C=CNC2=C1	3200.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-6-methoxyindole glucuronide,1TMS,isomer #1	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3058.6	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,1TMS,isomer #2	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3071.6	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,1TMS,isomer #3	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3066.5	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,1TMS,isomer #4	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3093.2	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,1TMS,isomer #5	COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3119.2	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #1	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3057.0	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #10	COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3055.7	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #2	COC1=CC2=C(C=C[NH]2)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	3032.3	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #3	COC1=CC2=C(C=C[NH]2)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	3028.8	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #4	COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3058.6	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #5	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3045.8	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #6	COC1=CC2=C(C=C[NH]2)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	3035.4	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #7	COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3073.0	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #8	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3052.5	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #9	COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3064.0	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #1	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[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]1O	3062.3	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #10	COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3040.2	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #2	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3072.5	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #3	COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3042.0	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #4	COC1=CC2=C(C=C[NH]2)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	3051.1	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #5	COC1=CC2=C(C=CN2[Si](C)(C)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	3041.7	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #6	COC1=CC2=C(C=CN2[Si](C)(C)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	3045.8	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #7	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3052.4	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #8	COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3033.5	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #9	COC1=CC2=C(C=CN2[Si](C)(C)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	3042.4	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,4TMS,isomer #1	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[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]1O[Si](C)(C)C	3126.5	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,4TMS,isomer #2	COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[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]1O	3064.4	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,4TMS,isomer #3	COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3071.8	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,4TMS,isomer #4	COC1=CC2=C(C=CN2[Si](C)(C)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	3070.6	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,4TMS,isomer #5	COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3046.3	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,5TMS,isomer #1	COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[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]1O[Si](C)(C)C	3115.1	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,5TMS,isomer #1	COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[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]1O[Si](C)(C)C	3015.0	Standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,5TMS,isomer #1	COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[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]1O[Si](C)(C)C	3273.4	Standard polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,1TBDMS,isomer #1	COC1=CC2=C(C=C[NH]2)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	3332.8	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,1TBDMS,isomer #2	COC1=CC2=C(C=C[NH]2)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	3361.2	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,1TBDMS,isomer #3	COC1=CC2=C(C=C[NH]2)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	3358.9	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,1TBDMS,isomer #4	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3348.1	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,1TBDMS,isomer #5	COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3372.1	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #1	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[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]1O	3557.6	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #10	COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3553.2	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #2	COC1=CC2=C(C=C[NH]2)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	3551.5	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #3	COC1=CC2=C(C=C[NH]2)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	3558.8	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #4	COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)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	3565.9	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #5	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[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]1O	3553.4	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #6	COC1=CC2=C(C=C[NH]2)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	3570.7	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #7	COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)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	3592.1	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #8	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3560.0	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #9	COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)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	3582.5	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #1	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[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]1O	3764.5	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #10	COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3745.3	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #2	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	3794.8	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #3	COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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]1O	3743.0	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #4	COC1=CC2=C(C=C[NH]2)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	3775.8	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #5	COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)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	3751.8	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #6	COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)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	3769.1	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #7	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	3757.5	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #8	COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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]1O	3740.5	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #9	COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)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	3765.8	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,4TBDMS,isomer #1	COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	3976.8	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,4TBDMS,isomer #2	COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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]1O	3903.5	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,4TBDMS,isomer #3	COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	3936.3	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,4TBDMS,isomer #4	COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)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	3921.9	Semi standard non polar	33892256
5-Hydroxy-6-methoxyindole glucuronide,4TBDMS,isomer #5	COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	3887.4	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 - 5-Hydroxy-6-methoxyindole glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-9242000000-dfd4e387e92fad5d8ca5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-03dr-6272049000-92b416fd6dd27728ee22	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 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 - 5-Hydroxy-6-methoxyindole glucuronide 10V, Positive-QTOF	splash10-03dl-0905000000-ca082ed83a5b427342ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 20V, Positive-QTOF	splash10-03di-0900000000-0aafd68dcafe7432d76c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 40V, Positive-QTOF	splash10-0292-1900000000-484677b40c4cabf2d597	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 10V, Negative-QTOF	splash10-01pc-2937000000-04ac3e501bd631f2a913	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 20V, Negative-QTOF	splash10-03dj-1911000000-27b6a6ec8276878fbb00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 40V, Negative-QTOF	splash10-03dj-2900000000-81b42186c92d3205d920	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 10V, Negative-QTOF	splash10-000i-0209000000-f617d00b88fec92bf709	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 20V, Negative-QTOF	splash10-0002-0900000000-cad3cfb24cfb543cf152	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 40V, Negative-QTOF	splash10-0002-2900000000-9404f141e82f935c84aa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 10V, Positive-QTOF	splash10-03k9-0917000000-b5f6c20ec89ca06e0e2b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 20V, Positive-QTOF	splash10-03e9-0920000000-b39bc3ed964caf8b8041	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 40V, Positive-QTOF	splash10-03di-3920000000-0f328f7f0a70fb08ce30	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB027515

KNApSAcK ID

Not Available

Chemspider ID

170259

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

196512

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

Not Available

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

4. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

5. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Enzyme Details

6. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Enzyme Details

7. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

8. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

9. UDP-glucuronosyltransferase 1-3

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

Enzyme Details

10. UDP-glucuronosyltransferase 2B17

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:: UGT2B17
Uniprot ID:: O75795
Molecular weight:: 61094.915

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Showing metabocard for 5-Hydroxy-6-methoxyindole glucuronide (HMDB0010363)

MOL for HMDB0010363 (5-Hydroxy-6-methoxyindole glucuronide)

3D MOL for HMDB0010363 (5-Hydroxy-6-methoxyindole glucuronide)

3D SDF for HMDB0010363 (5-Hydroxy-6-methoxyindole glucuronide)

3D-SDF for HMDB0010363 (5-Hydroxy-6-methoxyindole glucuronide)

PDB for HMDB0010363 (5-Hydroxy-6-methoxyindole glucuronide)

3D PDB for HMDB0010363 (5-Hydroxy-6-methoxyindole glucuronide)

SMILES for HMDB0010363 (5-Hydroxy-6-methoxyindole glucuronide)

INCHI for HMDB0010363 (5-Hydroxy-6-methoxyindole glucuronide)

Structure for HMDB0010363 (5-Hydroxy-6-methoxyindole glucuronide)

3D Structure for HMDB0010363 (5-Hydroxy-6-methoxyindole glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes