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Showing metabocard for 5-Hydroxyindoxyl sulfate (HMDB0304936)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-29 23:14:10 UTC
Update Date2021-09-29 23:14:10 UTC
HMDB IDHMDB0304936
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Hydroxyindoxyl sulfate
DescriptionBased on a literature review very few articles have been published on 5-methyl-1H-indole-3-sulfonic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304936 (5-Hydroxyindoxyl sulfate)


  Mrv1652309302101152D          

 14 15  0  0  0  0            999 V2000
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -1.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0304936 (5-Hydroxyindoxyl sulfate)

HMDB0304936
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.6133   -1.9438    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966   -0.7029    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    0.5476    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    1.7154    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    1.6447   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    2.5537   -0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    1.9218   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.5744   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -0.7280   -0.1585 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2381   -0.1838   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077   -1.4748    1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -1.8057   -1.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.4023   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -0.7593    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -2.1680   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -1.6680    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -2.7747    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    0.5988    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086    2.6805    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    3.5863   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    2.4023   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -2.6910   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -1.7278    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
 14  2  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
 12 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0304936 (5-Hydroxyindoxyl sulfate)


  Mrv1652309302101152D          

 14 15  0  0  0  0            999 V2000
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -1.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304936

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(NC=C2S(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3S/c1-6-2-3-8-7(4-6)9(5-10-8)14(11,12)13/h2-5,10H,1H3,(H,11,12,13)

> <INCHI_KEY>
YCHNMDFAZIEGTD-UHFFFAOYSA-N

> <FORMULA>
C9H9NO3S

> <MOLECULAR_WEIGHT>
211.24

> <EXACT_MASS>
211.030314328

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.336107160175896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-1H-indole-3-sulfonic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
1.766335915

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.237486640158664

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6876538761584934

> <JCHEM_POLAR_SURFACE_AREA>
70.16

> <JCHEM_REFRACTIVITY>
52.80820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-1H-indole-3-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304936 (5-Hydroxyindoxyl sulfate)

HMDB0304936
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.6133   -1.9438    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966   -0.7029    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    0.5476    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    1.7154    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    1.6447   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    2.5537   -0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    1.9218   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.5744   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -0.7280   -0.1585 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2381   -0.1838   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077   -1.4748    1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -1.8057   -1.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.4023   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -0.7593    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -2.1680   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -1.6680    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -2.7747    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    0.5988    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086    2.6805    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    3.5863   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    2.4023   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -2.6910   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -1.7278    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
 14  2  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
 12 22  1  0
 14 23  1  0
M  END
Download

PDB for HMDB0304936 (5-Hydroxyindoxyl sulfate)

HEADER    PROTEIN                                 30-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-SEP-21         0                                  
HETATM    1  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       2.371  -3.405   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.382  -1.465   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.311  -2.416   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       2.846  -1.941   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    6    7                                                       
CONECT    5    9   10                                                       
CONECT    6    1    2    4                                                  
CONECT    7    4    8    9                                                  
CONECT    8    3    7   10                                                  
CONECT    9    5    7   14                                                  
CONECT   10    5    8                                                       
CONECT   11   14                                                            
CONECT   12   14                                                            
CONECT   13   14                                                            
CONECT   14    9   11   12   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0304936 (5-Hydroxyindoxyl sulfate)

COMPND    HMDB0304936
HETATM    1  C1  UNL     1      -2.613  -1.944   0.452  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.797  -0.703   0.277  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.378   0.548   0.232  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.659   1.715   0.071  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.270   1.645  -0.054  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.701   2.554  -0.217  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.887   1.922  -0.278  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.683   0.574  -0.152  1.00  0.00           C  
HETATM    9  S1  UNL     1       2.854  -0.728  -0.158  1.00  0.00           S  
HETATM   10  O1  UNL     1       4.238  -0.184  -0.314  1.00  0.00           O  
HETATM   11  O2  UNL     1       2.808  -1.475   1.144  1.00  0.00           O  
HETATM   12  O3  UNL     1       2.559  -1.806  -1.408  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.330   0.402  -0.011  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.424  -0.759   0.152  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.160  -2.168  -0.503  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.412  -1.668   1.192  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.017  -2.775   0.819  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.449   0.599   0.328  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.109   2.681   0.037  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.502   3.586  -0.281  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.830   2.402  -0.405  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.849  -2.691  -1.107  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.047  -1.728   0.185  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   13
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   13
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   22
CONECT   13   14   14
CONECT   14   23
END
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SMILES for HMDB0304936 (5-Hydroxyindoxyl sulfate)

CC1=CC2=C(NC=C2S(O)(=O)=O)C=C1
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INCHI for HMDB0304936 (5-Hydroxyindoxyl sulfate)

InChI=1S/C9H9NO3S/c1-6-2-3-8-7(4-6)9(5-10-8)14(11,12)13/h2-5,10H,1H3,(H,11,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Methyl-1H-indole-3-sulfonateGenerator
5-Methyl-1H-indole-3-sulphonateGenerator
5-Methyl-1H-indole-3-sulphonic acidGenerator
5-Hydroxyindoxyl sulfuric acidGenerator
5-Hydroxyindoxyl sulphateGenerator
5-Hydroxyindoxyl sulphuric acidGenerator
Chemical FormulaC9H9NO3S
Average Molecular Weight211.24
Monoisotopic Molecular Weight211.030314328
IUPAC Name5-methyl-1H-indole-3-sulfonic acid
Traditional Name5-methyl-1H-indole-3-sulfonic acid
CAS Registry NumberNot Available
SMILES
CC1=CC2=C(NC=C2S(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C9H9NO3S/c1-6-2-3-8-7(4-6)9(5-10-8)14(11,12)13/h2-5,10H,1H3,(H,11,12,13)
InChI KeyYCHNMDFAZIEGTD-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.63ALOGPS
logP1.77ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.16 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.81 m³·mol⁻¹ChemAxon
Polarizability20.34 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+144.42732859911
AllCCS[M+H-H2O]+140.20232859911
AllCCS[M+Na]+149.49532859911
AllCCS[M+NH4]+148.36132859911
AllCCS[M-H]-139.92332859911
AllCCS[M+Na-2H]-140.16432859911
AllCCS[M+HCOO]-140.51432859911
DeepCCS[M+H]+143.49630932474
DeepCCS[M-H]-141.130932474
DeepCCS[M-2H]-174.41830932474
DeepCCS[M+Na]+149.40830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxyindoxyl sulfate,1TMS,isomer #1CC1=CC=C2[NH]C=C(S(=O)(=O)O[Si](C)(C)C)C2=C12052.0Semi standard non polar33892256
5-Hydroxyindoxyl sulfate,1TMS,isomer #1CC1=CC=C2[NH]C=C(S(=O)(=O)O[Si](C)(C)C)C2=C11972.8Standard non polar33892256
5-Hydroxyindoxyl sulfate,1TMS,isomer #1CC1=CC=C2[NH]C=C(S(=O)(=O)O[Si](C)(C)C)C2=C12651.6Standard polar33892256
5-Hydroxyindoxyl sulfate,1TMS,isomer #2CC1=CC=C2C(=C1)C(S(=O)(=O)O)=CN2[Si](C)(C)C2085.2Semi standard non polar33892256
5-Hydroxyindoxyl sulfate,1TMS,isomer #2CC1=CC=C2C(=C1)C(S(=O)(=O)O)=CN2[Si](C)(C)C2121.0Standard non polar33892256
5-Hydroxyindoxyl sulfate,1TMS,isomer #2CC1=CC=C2C(=C1)C(S(=O)(=O)O)=CN2[Si](C)(C)C2693.4Standard polar33892256
5-Hydroxyindoxyl sulfate,2TMS,isomer #1CC1=CC=C2C(=C1)C(S(=O)(=O)O[Si](C)(C)C)=CN2[Si](C)(C)C2103.9Semi standard non polar33892256
5-Hydroxyindoxyl sulfate,2TMS,isomer #1CC1=CC=C2C(=C1)C(S(=O)(=O)O[Si](C)(C)C)=CN2[Si](C)(C)C2154.5Standard non polar33892256
5-Hydroxyindoxyl sulfate,2TMS,isomer #1CC1=CC=C2C(=C1)C(S(=O)(=O)O[Si](C)(C)C)=CN2[Si](C)(C)C2467.3Standard polar33892256
5-Hydroxyindoxyl sulfate,1TBDMS,isomer #1CC1=CC=C2[NH]C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C12315.0Semi standard non polar33892256
5-Hydroxyindoxyl sulfate,1TBDMS,isomer #1CC1=CC=C2[NH]C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C12229.9Standard non polar33892256
5-Hydroxyindoxyl sulfate,1TBDMS,isomer #1CC1=CC=C2[NH]C=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C12712.7Standard polar33892256
5-Hydroxyindoxyl sulfate,1TBDMS,isomer #2CC1=CC=C2C(=C1)C(S(=O)(=O)O)=CN2[Si](C)(C)C(C)(C)C2336.8Semi standard non polar33892256
5-Hydroxyindoxyl sulfate,1TBDMS,isomer #2CC1=CC=C2C(=C1)C(S(=O)(=O)O)=CN2[Si](C)(C)C(C)(C)C2305.8Standard non polar33892256
5-Hydroxyindoxyl sulfate,1TBDMS,isomer #2CC1=CC=C2C(=C1)C(S(=O)(=O)O)=CN2[Si](C)(C)C(C)(C)C2771.4Standard polar33892256
5-Hydroxyindoxyl sulfate,2TBDMS,isomer #1CC1=CC=C2C(=C1)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C2562.9Semi standard non polar33892256
5-Hydroxyindoxyl sulfate,2TBDMS,isomer #1CC1=CC=C2C(=C1)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C2653.8Standard non polar33892256
5-Hydroxyindoxyl sulfate,2TBDMS,isomer #1CC1=CC=C2C(=C1)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C2617.4Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindoxyl sulfate 10V, Positive-QTOFsplash10-03di-0390000000-f4fd76f165dd16ffdfd72021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindoxyl sulfate 20V, Positive-QTOFsplash10-01q9-0960000000-2aa7e4f62c24ee75ea3a2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindoxyl sulfate 40V, Positive-QTOFsplash10-00nf-9500000000-acdeb9dcbf5ed231f0c92021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindoxyl sulfate 10V, Negative-QTOFsplash10-03di-0190000000-b78601eaf4abfeaaa1d72021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindoxyl sulfate 20V, Negative-QTOFsplash10-03di-2090000000-9b1ac16276cc8d0a8e192021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindoxyl sulfate 40V, Negative-QTOFsplash10-0f89-4900000000-8ee7df9f0ee0311b36a72021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Correia MSP, Jain A, Alotaibi W, Young Tie Yang P, Rodriguez-Mateos A, Globisch D: Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host. Free Radic Biol Med. 2020 Nov 20;160:745-754. doi: 10.1016/j.freeradbiomed.2020.09.006. Epub 2020 Sep 11. [PubMed:32927015 ]