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Showing metabocard for 3- Hydroxyindolin-2-one-sulfate (HMDB0304928)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-29 23:07:14 UTC
Update Date2022-09-22 18:34:38 UTC
HMDB IDHMDB0304928
Secondary Accession NumbersNone
Metabolite Identification
Common Name3- Hydroxyindolin-2-one-sulfate
Description3- Hydroxyindolin-2-one-sulfate belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Based on a literature review very few articles have been published on 3- Hydroxyindolin-2-one-sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304928 (3- Hydroxyindolin-2-one-sulfate)


  Mrv1652309302101082D          

 15 16  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -1.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 14  7  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 HMDB0304928 (3- Hydroxyindolin-2-one-sulfate)

HMDB0304928
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.3909    0.6784    4.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -0.3328    2.9922 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.2453   -1.6860    3.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.2898    2.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -0.0471    1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    0.6681    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    1.8959    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352    2.9332    1.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123    1.8491   -0.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    0.6292   -1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752    0.1166   -2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -1.1246   -3.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -1.8720   -2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -1.3833   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -0.1264   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -0.8658    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    0.8459    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    3.7142    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    0.7358   -3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -1.5253   -4.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -2.8610   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.9522   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  4 16  1  0
  6 17  1  0
  8 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
M  END
Download

3D SDF for HMDB0304928 (3- Hydroxyindolin-2-one-sulfate)


  Mrv1652309302101082D          

 15 16  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -1.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 14  7  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>
HMDB0304928

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC2=CC=CC=C2C1OS(O)(=O)=O

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

> <INCHI_KEY>
HLYCAHONCGGOOJ-UHFFFAOYSA-N

> <FORMULA>
C8H7NO5S

> <MOLECULAR_WEIGHT>
229.21

> <EXACT_MASS>
229.004493503

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
20.208804349208762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-hydroxy-3H-indol-3-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
0.31687242520671105

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.0896717647292906

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2339013253706

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9128024048150863

> <JCHEM_POLAR_SURFACE_AREA>
96.19000000000001

> <JCHEM_REFRACTIVITY>
51.67

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-3H-indol-3-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304928 (3- Hydroxyindolin-2-one-sulfate)

HMDB0304928
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.3909    0.6784    4.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -0.3328    2.9922 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.2453   -1.6860    3.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.2898    2.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -0.0471    1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    0.6681    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    1.8959    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352    2.9332    1.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123    1.8491   -0.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    0.6292   -1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752    0.1166   -2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -1.1246   -3.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -1.8720   -2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -1.3833   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -0.1264   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -0.8658    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    0.8459    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    3.7142    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    0.7358   -3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -1.5253   -4.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -2.8610   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.9522   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  4 16  1  0
  6 17  1  0
  8 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
M  END
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PDB for HMDB0304928 (3- 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       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.711  -2.157   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.536  -2.043   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.825   0.018   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       2.680  -1.012   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5    9                                                  
CONECT    7    5    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    6    8                                                       
CONECT   10    8                                                            
CONECT   11   15                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14    7   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 HMDB0304928 (3- Hydroxyindolin-2-one-sulfate)

COMPND    HMDB0304928
HETATM    1  O1  UNL     1       0.391   0.678   4.099  1.00  0.00           O  
HETATM    2  S1  UNL     1       0.504  -0.333   2.992  1.00  0.00           S  
HETATM    3  O2  UNL     1       0.245  -1.686   3.602  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.096  -0.290   2.453  1.00  0.00           O  
HETATM    5  O4  UNL     1      -0.591  -0.047   1.776  1.00  0.00           O  
HETATM    6  C1  UNL     1       0.059   0.668   0.742  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.676   1.896   0.430  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.835   2.933   1.373  1.00  0.00           O  
HETATM    9  N1  UNL     1      -1.112   1.849  -0.771  1.00  0.00           N  
HETATM   10  C3  UNL     1      -0.743   0.629  -1.403  1.00  0.00           C  
HETATM   11  C4  UNL     1      -0.975   0.117  -2.682  1.00  0.00           C  
HETATM   12  C5  UNL     1      -0.481  -1.125  -3.017  1.00  0.00           C  
HETATM   13  C6  UNL     1       0.244  -1.872  -2.103  1.00  0.00           C  
HETATM   14  C7  UNL     1       0.479  -1.383  -0.848  1.00  0.00           C  
HETATM   15  C8  UNL     1      -0.025  -0.126  -0.519  1.00  0.00           C  
HETATM   16  H1  UNL     1       2.245  -0.866   1.664  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.121   0.846   1.019  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.421   3.714   1.050  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.540   0.736  -3.345  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.660  -1.525  -4.010  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.628  -2.861  -2.395  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.047  -1.952  -0.110  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   16
CONECT    5    6
CONECT    6    7   15   17
CONECT    7    8    9    9
CONECT    8   18
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   19
CONECT   12   13   13   20
CONECT   13   14   21
CONECT   14   15   15   22
END
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SMILES for HMDB0304928 (3- Hydroxyindolin-2-one-sulfate)

OC1=NC2=CC=CC=C2C1OS(O)(=O)=O
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INCHI for HMDB0304928 (3- Hydroxyindolin-2-one-sulfate)

InChI=1S/C8H7NO5S/c10-8-7(14-15(11,12)13)5-3-1-2-4-6(5)9-8/h1-4,7H,(H,9,10)(H,11,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3- Hydroxyindolin-2-one-sulfuric acidGenerator
3- Hydroxyindolin-2-one-sulphateGenerator
3- Hydroxyindolin-2-one-sulphuric acidGenerator
(2-Hydroxy-3H-indol-3-yl)oxidanesulfonateHMDB
(2-Hydroxy-3H-indol-3-yl)oxidanesulphonateHMDB
(2-Hydroxy-3H-indol-3-yl)oxidanesulphonic acidHMDB
Chemical FormulaC8H7NO5S
Average Molecular Weight229.21
Monoisotopic Molecular Weight229.004493503
IUPAC Name(2-hydroxy-3H-indol-3-yl)oxidanesulfonic acid
Traditional Name(2-hydroxy-3H-indol-3-yl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=NC2=CC=CC=C2C1OS(O)(=O)=O
InChI Identifier
InChI=1S/C8H7NO5S/c10-8-7(14-15(11,12)13)5-3-1-2-4-6(5)9-8/h1-4,7H,(H,9,10)(H,11,12,13)
InChI KeyHLYCAHONCGGOOJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolines
Direct ParentIndolines
Alternative Parents
Substituents
  • Dihydroindole
  • Sulfuric acid monoester
  • Sulfate-ester
  • Alkyl sulfate
  • Sulfuric acid ester
  • Benzenoid
  • Organic sulfuric acid or derivatives
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP0.32ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-0.91ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.19 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.67 m³·mol⁻¹ChemAxon
Polarizability20.21 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]+149.01632859911
AllCCS[M+H-H2O]+144.97132859911
AllCCS[M+Na]+153.86232859911
AllCCS[M+NH4]+152.77932859911
AllCCS[M-H]-141.87432859911
AllCCS[M+Na-2H]-141.93732859911
AllCCS[M+HCOO]-142.09532859911
DeepCCS[M+H]+140.10630932474
DeepCCS[M-H]-136.55830932474
DeepCCS[M-2H]-173.7430932474
DeepCCS[M+Na]+149.27830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3- Hydroxyindolin-2-one-sulfate,1TMS,isomer #1C[Si](C)(C)OC1=NC2=CC=CC=C2C1OS(=O)(=O)O2089.4Semi standard non polar33892256
3- Hydroxyindolin-2-one-sulfate,1TMS,isomer #1C[Si](C)(C)OC1=NC2=CC=CC=C2C1OS(=O)(=O)O2071.9Standard non polar33892256
3- Hydroxyindolin-2-one-sulfate,1TMS,isomer #1C[Si](C)(C)OC1=NC2=CC=CC=C2C1OS(=O)(=O)O3558.9Standard polar33892256
3- Hydroxyindolin-2-one-sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1C(O)=NC2=CC=CC=C212124.9Semi standard non polar33892256
3- Hydroxyindolin-2-one-sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1C(O)=NC2=CC=CC=C211977.0Standard non polar33892256
3- Hydroxyindolin-2-one-sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1C(O)=NC2=CC=CC=C213396.2Standard polar33892256
3- Hydroxyindolin-2-one-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=NC2=CC=CC=C2C1OS(=O)(=O)O[Si](C)(C)C2113.5Semi standard non polar33892256
3- Hydroxyindolin-2-one-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=NC2=CC=CC=C2C1OS(=O)(=O)O[Si](C)(C)C2187.1Standard non polar33892256
3- Hydroxyindolin-2-one-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=NC2=CC=CC=C2C1OS(=O)(=O)O[Si](C)(C)C3184.2Standard polar33892256
3- Hydroxyindolin-2-one-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2C1OS(=O)(=O)O2336.5Semi standard non polar33892256
3- Hydroxyindolin-2-one-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2C1OS(=O)(=O)O2316.2Standard non polar33892256
3- Hydroxyindolin-2-one-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2C1OS(=O)(=O)O3570.3Standard polar33892256
3- Hydroxyindolin-2-one-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(O)=NC2=CC=CC=C212355.7Semi standard non polar33892256
3- Hydroxyindolin-2-one-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(O)=NC2=CC=CC=C212270.9Standard non polar33892256
3- Hydroxyindolin-2-one-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1C(O)=NC2=CC=CC=C213407.2Standard polar33892256
3- Hydroxyindolin-2-one-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2561.1Semi standard non polar33892256
3- Hydroxyindolin-2-one-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2725.0Standard non polar33892256
3- Hydroxyindolin-2-one-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2=CC=CC=C2C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3213.9Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Hydroxyindolin-2-one-sulfate 10V, Positive-QTOFsplash10-001i-0190000000-b6b74b56fc7362ba19472021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Hydroxyindolin-2-one-sulfate 20V, Positive-QTOFsplash10-0089-0900000000-696289f3053b73dbbbc82021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Hydroxyindolin-2-one-sulfate 40V, Positive-QTOFsplash10-014i-9500000000-9dd7256bc3d43c9c13962021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Hydroxyindolin-2-one-sulfate 10V, Negative-QTOFsplash10-004i-0090000000-fdc8cd6c0cbaa877719b2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Hydroxyindolin-2-one-sulfate 20V, Negative-QTOFsplash10-004i-0290000000-42c20822b796b805fd452021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Hydroxyindolin-2-one-sulfate 40V, Negative-QTOFsplash10-00lr-9300000000-9389db6a8c034f2517272021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
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 Compound157010389
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 ]