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Showing metabocard for 5-Hydroxyindolin-2-one sulfate (HMDB0304927)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-29 23:05:19 UTC
Update Date2021-09-29 23:05:19 UTC
HMDB IDHMDB0304927
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Hydroxyindolin-2-one sulfate
DescriptionBased on a literature review very few articles have been published on (2-oxo-2,3-dihydro-1H-indol-5-yl)oxidanesulfonic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304927 (5-Hydroxyindolin-2-one sulfate)


  Mrv1652309302101062D          

 15 16  0  0  0  0            999 V2000
    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
    1.7798   -0.2549    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
    3.9934    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
    1.2949    0.4125    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
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    0.7145    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
    5.4223   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 14  6  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304927 (5-Hydroxyindolin-2-one sulfate)

HMDB0304927
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.6525   -0.5089    1.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498   -0.3053    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    0.2789    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    0.3013    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087    0.7422    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    0.6422   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.0627    0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -0.0770    0.6916 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.8872   -1.4707    0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.1290   -0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.2919    2.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    0.0989   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -0.3465   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.2337   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -0.6167   -0.5466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819    1.3199    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -0.3357    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    1.1643    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -0.0825    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    0.0237   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.7647   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -1.0555   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  2  1  0
 14  4  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 15 22  1  0
M  END
Download

3D SDF for HMDB0304927 (5-Hydroxyindolin-2-one sulfate)


  Mrv1652309302101062D          

 15 16  0  0  0  0            999 V2000
    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
    1.7798   -0.2549    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
    3.9934    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
    1.2949    0.4125    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
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    0.7145    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
    5.4223   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 14  6  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304927

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OC1=CC=C2NC(=O)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO5S/c10-8-4-5-3-6(14-15(11,12)13)1-2-7(5)9-8/h1-3H,4H2,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
VDYXBEFIBYPOSV-UHFFFAOYSA-N

> <FORMULA>
C8H7NO5S

> <MOLECULAR_WEIGHT>
229.21

> <EXACT_MASS>
229.004493503

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.960466787633102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
0.29317151899999994

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.751936190839839

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.316509166541473

> <JCHEM_PKA_STRONGEST_BASIC>
-5.492467962173404

> <JCHEM_POLAR_SURFACE_AREA>
92.7

> <JCHEM_REFRACTIVITY>
51.55760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-oxo-1,3-dihydroindol-5-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304927 (5-Hydroxyindolin-2-one sulfate)

HMDB0304927
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -4.6525   -0.5089    1.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498   -0.3053    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    0.2789    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    0.3013    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087    0.7422    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    0.6422   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.0627    0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -0.0770    0.6916 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.8872   -1.4707    0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.1290   -0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.2919    2.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    0.0989   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -0.3465   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.2337   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -0.6167   -0.5466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819    1.3199    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -0.3357    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    1.1643    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -0.0825    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    0.0237   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.7647   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -1.0555   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  2  1  0
 14  4  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 15 22  1  0
M  END
Download

PDB for HMDB0304927 (5-Hydroxyindolin-2-one 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       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.787   0.000   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   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      11.455   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.892  -1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.352   1.334   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  S   UNK     0      10.122  -0.000   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    5    6                                                       
CONECT    4    5    8                                                       
CONECT    5    3    4    7                                                  
CONECT    6    1    3   14                                                  
CONECT    7    2    5    9                                                  
CONECT    8    4    9   10                                                  
CONECT    9    7    8                                                       
CONECT   10    8                                                            
CONECT   11   15                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14    6   15                                                       
CONECT   15   11   12   13   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0304927 (5-Hydroxyindolin-2-one sulfate)

COMPND    HMDB0304927
HETATM    1  O1  UNL     1      -4.653  -0.509   1.071  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.450  -0.305   0.722  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.393   0.279   1.540  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.198   0.301   0.694  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.109   0.742   0.924  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.055   0.642  -0.073  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.366   1.063   0.098  1.00  0.00           O  
HETATM    8  S1  UNL     1       3.490  -0.077   0.692  1.00  0.00           S  
HETATM    9  O3  UNL     1       2.887  -1.471   0.712  1.00  0.00           O  
HETATM   10  O4  UNL     1       4.618  -0.129  -0.318  1.00  0.00           O  
HETATM   11  O5  UNL     1       4.027   0.292   2.216  1.00  0.00           O  
HETATM   12  C6  UNL     1       0.662   0.099  -1.283  1.00  0.00           C  
HETATM   13  C7  UNL     1      -0.609  -0.347  -1.554  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.551  -0.234  -0.524  1.00  0.00           C  
HETATM   15  N1  UNL     1      -2.920  -0.617  -0.547  1.00  0.00           N  
HETATM   16  H1  UNL     1      -2.682   1.320   1.870  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.201  -0.336   2.445  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.382   1.164   1.889  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.947  -0.082   2.317  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.427   0.024  -2.074  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.868  -0.765  -2.519  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.446  -1.055  -1.366  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5    5   14
CONECT    5    6   18
CONECT    6    7   12   12
CONECT    7    8
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   19
CONECT   12   13   20
CONECT   13   14   14   21
CONECT   14   15
CONECT   15   22
END
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SMILES for HMDB0304927 (5-Hydroxyindolin-2-one sulfate)

OS(=O)(=O)OC1=CC=C2NC(=O)CC2=C1
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INCHI for HMDB0304927 (5-Hydroxyindolin-2-one sulfate)

InChI=1S/C8H7NO5S/c10-8-4-5-3-6(14-15(11,12)13)1-2-7(5)9-8/h1-3H,4H2,(H,9,10)(H,11,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2-oxo-2,3-Dihydro-1H-indol-5-yl)oxidanesulfonateGenerator
(2-oxo-2,3-Dihydro-1H-indol-5-yl)oxidanesulphonateGenerator
(2-oxo-2,3-Dihydro-1H-indol-5-yl)oxidanesulphonic acidGenerator
5-Hydroxyindolin-2-one sulfuric acidGenerator
5-Hydroxyindolin-2-one sulphateGenerator
5-Hydroxyindolin-2-one sulphuric acidGenerator
Chemical FormulaC8H7NO5S
Average Molecular Weight229.21
Monoisotopic Molecular Weight229.004493503
IUPAC Name(2-oxo-2,3-dihydro-1H-indol-5-yl)oxidanesulfonic acid
Traditional Name(2-oxo-1,3-dihydroindol-5-yl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)OC1=CC=C2NC(=O)CC2=C1
InChI Identifier
InChI=1S/C8H7NO5S/c10-8-4-5-3-6(14-15(11,12)13)1-2-7(5)9-8/h1-3H,4H2,(H,9,10)(H,11,12,13)
InChI KeyVDYXBEFIBYPOSV-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-1.3ALOGPS
logP0.29ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area92.7 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.56 m³·mol⁻¹ChemAxon
Polarizability19.96 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]+148.56132859911
AllCCS[M+H-H2O]+144.55132859911
AllCCS[M+Na]+153.36532859911
AllCCS[M+NH4]+152.29132859911
AllCCS[M-H]-143.30632859911
AllCCS[M+Na-2H]-143.39232859911
AllCCS[M+HCOO]-143.57832859911
DeepCCS[M+H]+146.09730932474
DeepCCS[M-H]-143.72830932474
DeepCCS[M-2H]-176.96130932474
DeepCCS[M+Na]+152.17930932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxyindolin-2-one sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C2NC(=O)CC2=C12284.3Semi standard non polar33892256
5-Hydroxyindolin-2-one sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C2NC(=O)CC2=C12105.7Standard non polar33892256
5-Hydroxyindolin-2-one sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C2NC(=O)CC2=C13399.8Standard polar33892256
5-Hydroxyindolin-2-one sulfate,1TMS,isomer #2C[Si](C)(C)N1C(=O)CC2=CC(OS(=O)(=O)O)=CC=C212244.9Semi standard non polar33892256
5-Hydroxyindolin-2-one sulfate,1TMS,isomer #2C[Si](C)(C)N1C(=O)CC2=CC(OS(=O)(=O)O)=CC=C212136.4Standard non polar33892256
5-Hydroxyindolin-2-one sulfate,1TMS,isomer #2C[Si](C)(C)N1C(=O)CC2=CC(OS(=O)(=O)O)=CC=C213216.4Standard polar33892256
5-Hydroxyindolin-2-one sulfate,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)CC(=O)N2[Si](C)(C)C2240.6Semi standard non polar33892256
5-Hydroxyindolin-2-one sulfate,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)CC(=O)N2[Si](C)(C)C2250.5Standard non polar33892256
5-Hydroxyindolin-2-one sulfate,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)CC(=O)N2[Si](C)(C)C2902.2Standard polar33892256
5-Hydroxyindolin-2-one sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2NC(=O)CC2=C12536.8Semi standard non polar33892256
5-Hydroxyindolin-2-one sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2NC(=O)CC2=C12363.2Standard non polar33892256
5-Hydroxyindolin-2-one sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2NC(=O)CC2=C13470.6Standard polar33892256
5-Hydroxyindolin-2-one sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)CC2=CC(OS(=O)(=O)O)=CC=C212529.6Semi standard non polar33892256
5-Hydroxyindolin-2-one sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)CC2=CC(OS(=O)(=O)O)=CC=C212383.1Standard non polar33892256
5-Hydroxyindolin-2-one sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)CC2=CC(OS(=O)(=O)O)=CC=C213265.4Standard polar33892256
5-Hydroxyindolin-2-one sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)CC(=O)N2[Si](C)(C)C(C)(C)C2753.5Semi standard non polar33892256
5-Hydroxyindolin-2-one sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)CC(=O)N2[Si](C)(C)C(C)(C)C2745.5Standard non polar33892256
5-Hydroxyindolin-2-one sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)CC(=O)N2[Si](C)(C)C(C)(C)C2977.1Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindolin-2-one sulfate 10V, Positive-QTOFsplash10-001i-0090000000-1375d77ebbb6bdc6d2f22021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindolin-2-one sulfate 20V, Positive-QTOFsplash10-0f89-0290000000-283002a1c8c89946fb742021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindolin-2-one sulfate 40V, Positive-QTOFsplash10-0pb9-3900000000-4e13074ae7f6eb1c3a782021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindolin-2-one sulfate 10V, Negative-QTOFsplash10-004i-0090000000-fdc8cd6c0cbaa877719b2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindolin-2-one sulfate 20V, Negative-QTOFsplash10-004i-0090000000-e83041171921ee60c2652021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxyindolin-2-one sulfate 40V, Negative-QTOFsplash10-00ls-9720000000-ab4ccca416dc3f52c3ab2021-10-22Wishart 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 ]