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Showing metabocard for 4-Methoxyindoxyl sulfate (HMDB0304935)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-29 23:12:53 UTC
Update Date2021-09-29 23:12:53 UTC
HMDB IDHMDB0304935
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methoxyindoxyl sulfate
DescriptionBased on a literature review very few articles have been published on (5-methoxy-2,3-dihydro-1H-indol-3-yl)oxidanesulfonic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304935 (4-Methoxyindoxyl sulfate)


  Mrv1652309302101132D          

 16 17  0  0  0  0            999 V2000
    5.4223   -0.0000    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
    2.6290   -2.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638   -2.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  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  1  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  1  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304935 (4-Methoxyindoxyl sulfate)

HMDB0304935
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -3.6526    1.1837    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    0.0330    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -0.4463   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -1.5527   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -2.0875   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.4424   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -0.3333   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    0.1437    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    0.0864    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    0.3709    1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    1.9037    1.4351 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9005    2.6467    2.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    2.7283    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635    1.8451    1.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -1.1091   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -1.7996   -1.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850    1.4229    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    0.9788    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273    2.0249    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -2.0588   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -2.9603   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    1.0239    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    0.9570   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651    1.3697    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -0.7700   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.7405    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -2.4184   -2.0833 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
  8  3  1  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
 14 24  1  0
 15 25  1  0
 15 26  1  0
 16 27  1  0
M  END
Download

3D SDF for HMDB0304935 (4-Methoxyindoxyl sulfate)


  Mrv1652309302101132D          

 16 17  0  0  0  0            999 V2000
    5.4223   -0.0000    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
    2.6290   -2.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638   -2.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  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  1  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  1  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304935

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(NCC2OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO5S/c1-14-6-2-3-8-7(4-6)9(5-10-8)15-16(11,12)13/h2-4,9-10H,5H2,1H3,(H,11,12,13)

> <INCHI_KEY>
IBLCRTNVHXHBPT-UHFFFAOYSA-N

> <FORMULA>
C9H11NO5S

> <MOLECULAR_WEIGHT>
245.25

> <EXACT_MASS>
245.035793632

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.934268403110536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5-methoxy-2,3-dihydro-1H-indol-3-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.06976444149394863

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9035952280151385

> <JCHEM_PKA_STRONGEST_BASIC>
3.747667453671229

> <JCHEM_POLAR_SURFACE_AREA>
84.86000000000001

> <JCHEM_REFRACTIVITY>
57.22390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-methoxy-2,3-dihydro-1H-indol-3-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304935 (4-Methoxyindoxyl sulfate)

HMDB0304935
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -3.6526    1.1837    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    0.0330    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -0.4463   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -1.5527   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -2.0875   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.4424   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -0.3333   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    0.1437    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    0.0864    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    0.3709    1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    1.9037    1.4351 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9005    2.6467    2.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    2.7283    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635    1.8451    1.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -1.1091   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -1.7996   -1.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850    1.4229    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    0.9788    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273    2.0249    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -2.0588   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -2.9603   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    1.0239    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    0.9570   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651    1.3697    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -0.7700   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.7405    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -2.4184   -2.0833 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
  8  3  1  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
 14 24  1  0
 15 25  1  0
 15 26  1  0
 16 27  1  0
M  END
Download

PDB for HMDB0304935 (4-Methoxyindoxyl 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      10.122  -0.000   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       4.907  -4.229   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.732  -4.115   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.021  -2.054   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.846  -1.941   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       3.877  -3.085   0.000  0.00  0.00           S+0
CONECT    1   14                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    6    7                                                       
CONECT    5    9   10                                                       
CONECT    6    2    4   14                                                  
CONECT    7    4    8    9                                                  
CONECT    8    3    7   10                                                  
CONECT    9    5    7   15                                                  
CONECT   10    5    8                                                       
CONECT   11   16                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14    1    6                                                       
CONECT   15    9   16                                                       
CONECT   16   11   12   13   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
Download

3D PDB for HMDB0304935 (4-Methoxyindoxyl sulfate)

COMPND    HMDB0304935
HETATM    1  C1  UNL     1      -3.653   1.184   1.147  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.611   0.033   0.302  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.387  -0.446  -0.121  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.328  -1.553  -0.935  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.133  -2.087  -1.397  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.039  -1.442  -0.992  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.025  -0.333  -0.179  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.189   0.144   0.241  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.414   0.086   0.047  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.713   0.371   1.352  1.00  0.00           O  
HETATM   11  S1  UNL     1       2.388   1.904   1.435  1.00  0.00           S  
HETATM   12  O3  UNL     1       1.900   2.647   2.656  1.00  0.00           O  
HETATM   13  O4  UNL     1       2.046   2.728   0.210  1.00  0.00           O  
HETATM   14  O5  UNL     1       4.064   1.845   1.525  1.00  0.00           O  
HETATM   15  C9  UNL     1       2.263  -1.109  -0.389  1.00  0.00           C  
HETATM   16  N1  UNL     1       1.384  -1.800  -1.332  1.00  0.00           N  
HETATM   17  H1  UNL     1      -4.685   1.423   1.438  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.008   0.979   2.025  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.227   2.025   0.536  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.251  -2.059  -1.252  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.112  -2.960  -2.037  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.261   1.024   0.891  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.705   0.957  -0.601  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.465   1.370   0.754  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.200  -0.770  -0.900  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.498  -1.741   0.476  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.741  -2.418  -2.083  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   20
CONECT    5    6    6   21
CONECT    6    7   16
CONECT    7    8    8    9
CONECT    8   22
CONECT    9   10   15   23
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   24
CONECT   15   16   25   26
CONECT   16   27
END
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SMILES for HMDB0304935 (4-Methoxyindoxyl sulfate)

COC1=CC2=C(NCC2OS(O)(=O)=O)C=C1
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INCHI for HMDB0304935 (4-Methoxyindoxyl sulfate)

InChI=1S/C9H11NO5S/c1-14-6-2-3-8-7(4-6)9(5-10-8)15-16(11,12)13/h2-4,9-10H,5H2,1H3,(H,11,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5-Methoxy-2,3-dihydro-1H-indol-3-yl)oxidanesulfonateGenerator
(5-Methoxy-2,3-dihydro-1H-indol-3-yl)oxidanesulphonateGenerator
(5-Methoxy-2,3-dihydro-1H-indol-3-yl)oxidanesulphonic acidGenerator
4-Methoxyindoxyl sulfuric acidGenerator
4-Methoxyindoxyl sulphateGenerator
4-Methoxyindoxyl sulphuric acidGenerator
Chemical FormulaC9H11NO5S
Average Molecular Weight245.25
Monoisotopic Molecular Weight245.035793632
IUPAC Name(5-methoxy-2,3-dihydro-1H-indol-3-yl)oxidanesulfonic acid
Traditional Name(5-methoxy-2,3-dihydro-1H-indol-3-yl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(NCC2OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C9H11NO5S/c1-14-6-2-3-8-7(4-6)9(5-10-8)15-16(11,12)13/h2-4,9-10H,5H2,1H3,(H,11,12,13)
InChI KeyIBLCRTNVHXHBPT-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-0.68ALOGPS
logP-0.07ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)3.75ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area84.86 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.22 m³·mol⁻¹ChemAxon
Polarizability22.93 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]+153.83332859911
AllCCS[M+H-H2O]+149.95932859911
AllCCS[M+Na]+158.46932859911
AllCCS[M+NH4]+157.43332859911
AllCCS[M-H]-149.3832859911
AllCCS[M+Na-2H]-149.50232859911
AllCCS[M+HCOO]-149.73332859911
DeepCCS[M+H]+152.9430932474
DeepCCS[M-H]-150.58230932474
DeepCCS[M-2H]-183.58430932474
DeepCCS[M+Na]+159.03330932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methoxyindoxyl sulfate,1TMS,isomer #1COC1=CC=C2NCC(OS(=O)(=O)O[Si](C)(C)C)C2=C12313.6Semi standard non polar33892256
4-Methoxyindoxyl sulfate,1TMS,isomer #1COC1=CC=C2NCC(OS(=O)(=O)O[Si](C)(C)C)C2=C12102.5Standard non polar33892256
4-Methoxyindoxyl sulfate,1TMS,isomer #1COC1=CC=C2NCC(OS(=O)(=O)O[Si](C)(C)C)C2=C13431.2Standard polar33892256
4-Methoxyindoxyl sulfate,1TMS,isomer #2COC1=CC=C2C(=C1)C(OS(=O)(=O)O)CN2[Si](C)(C)C2319.0Semi standard non polar33892256
4-Methoxyindoxyl sulfate,1TMS,isomer #2COC1=CC=C2C(=C1)C(OS(=O)(=O)O)CN2[Si](C)(C)C2063.8Standard non polar33892256
4-Methoxyindoxyl sulfate,1TMS,isomer #2COC1=CC=C2C(=C1)C(OS(=O)(=O)O)CN2[Si](C)(C)C3282.6Standard polar33892256
4-Methoxyindoxyl sulfate,2TMS,isomer #1COC1=CC=C2C(=C1)C(OS(=O)(=O)O[Si](C)(C)C)CN2[Si](C)(C)C2312.7Semi standard non polar33892256
4-Methoxyindoxyl sulfate,2TMS,isomer #1COC1=CC=C2C(=C1)C(OS(=O)(=O)O[Si](C)(C)C)CN2[Si](C)(C)C2257.8Standard non polar33892256
4-Methoxyindoxyl sulfate,2TMS,isomer #1COC1=CC=C2C(=C1)C(OS(=O)(=O)O[Si](C)(C)C)CN2[Si](C)(C)C2900.9Standard polar33892256
4-Methoxyindoxyl sulfate,1TBDMS,isomer #1COC1=CC=C2NCC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C12550.2Semi standard non polar33892256
4-Methoxyindoxyl sulfate,1TBDMS,isomer #1COC1=CC=C2NCC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C12405.5Standard non polar33892256
4-Methoxyindoxyl sulfate,1TBDMS,isomer #1COC1=CC=C2NCC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=C13466.2Standard polar33892256
4-Methoxyindoxyl sulfate,1TBDMS,isomer #2COC1=CC=C2C(=C1)C(OS(=O)(=O)O)CN2[Si](C)(C)C(C)(C)C2609.4Semi standard non polar33892256
4-Methoxyindoxyl sulfate,1TBDMS,isomer #2COC1=CC=C2C(=C1)C(OS(=O)(=O)O)CN2[Si](C)(C)C(C)(C)C2356.5Standard non polar33892256
4-Methoxyindoxyl sulfate,1TBDMS,isomer #2COC1=CC=C2C(=C1)C(OS(=O)(=O)O)CN2[Si](C)(C)C(C)(C)C3435.4Standard polar33892256
4-Methoxyindoxyl sulfate,2TBDMS,isomer #1COC1=CC=C2C(=C1)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C2808.2Semi standard non polar33892256
4-Methoxyindoxyl sulfate,2TBDMS,isomer #1COC1=CC=C2C(=C1)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C2815.3Standard non polar33892256
4-Methoxyindoxyl sulfate,2TBDMS,isomer #1COC1=CC=C2C(=C1)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CN2[Si](C)(C)C(C)(C)C3057.0Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxyindoxyl sulfate 10V, Positive-QTOFsplash10-0002-0090000000-9cc0664a281902229bbe2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxyindoxyl sulfate 20V, Positive-QTOFsplash10-01ot-0940000000-e3832cbed4714769f06f2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxyindoxyl sulfate 40V, Positive-QTOFsplash10-015d-2900000000-6c1875f69ea7c85a04e32021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxyindoxyl sulfate 10V, Negative-QTOFsplash10-0006-0090000000-5a29279d33b9b7e7a3162021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxyindoxyl sulfate 20V, Negative-QTOFsplash10-0006-1090000000-5d2e5930a891244dfaf82021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxyindoxyl sulfate 40V, Negative-QTOFsplash10-000w-9230000000-52332922f4eeea13626e2021-10-22Wishart 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 ]