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Showing metabocard for 6-Hydroxyindole sulfate (HMDB0240651)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-06-03 16:54:10 UTC
Update Date2022-03-07 03:18:20 UTC
HMDB IDHMDB0240651
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Hydroxyindole sulfate
Description6-Hydroxyindole sulfate belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group. Based on a literature review a small amount of articles have been published on 6-Hydroxyindole sulfate.
Structure
Data?1591302533
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240651 (6-Hydroxyindole sulfate)


  Mrv1652306032018512D          

 14 15  0  0  0  0            999 V2000
    7.7537   -6.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384   -6.0216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -6.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -5.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514   -5.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8900   -5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8866   -6.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813   -4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6745   -4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813   -6.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6710   -6.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4657   -5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1595   -5.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4657   -6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14  1  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0240651 (6-Hydroxyindole sulfate)

HMDB0240651
     RDKit          3D
6-Hydroxyindole sulfate
 21 22  0  0  0  0  0  0  0  0999 V2000
    4.1354    0.7797   -2.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    0.0844   -2.3351 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6369   -0.3684   -3.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -1.2976   -1.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    1.0217   -1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    0.7393   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    1.1625    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.9118    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    0.2260    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -0.1616    2.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -0.8291    1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -0.8320    0.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.2071    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.0598   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -1.4595   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    1.7061    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    1.2330    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    0.0292    3.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -1.2613    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -1.2605   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   -0.2763   -1.8728 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 13  9  1  0
  4 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 14 21  1  0
M  END
Download

3D SDF for HMDB0240651 (6-Hydroxyindole sulfate)


  Mrv1652306032018512D          

 14 15  0  0  0  0            999 V2000
    7.7537   -6.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384   -6.0216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -6.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -5.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514   -5.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8900   -5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8866   -6.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813   -4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6745   -4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813   -6.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6710   -6.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4657   -5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1595   -5.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4657   -6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14  1  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240651

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OC1=CC=C2C=CNC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO4S/c10-14(11,12)13-7-2-1-6-3-4-9-8(6)5-7/h1-5,9H,(H,10,11,12)

> <INCHI_KEY>
QRHHXPIYYXPEMG-UHFFFAOYSA-N

> <FORMULA>
C8H7NO4S

> <MOLECULAR_WEIGHT>
213.21

> <EXACT_MASS>
213.009578883

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.058403033827222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1H-indol-6-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
1.2931291409999999

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.09357281616683

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8858565148273643

> <JCHEM_POLAR_SURFACE_AREA>
79.39

> <JCHEM_REFRACTIVITY>
49.117200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-indol-6-yloxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240651 (6-Hydroxyindole sulfate)

HMDB0240651
     RDKit          3D
6-Hydroxyindole sulfate
 21 22  0  0  0  0  0  0  0  0999 V2000
    4.1354    0.7797   -2.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    0.0844   -2.3351 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6369   -0.3684   -3.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -1.2976   -1.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    1.0217   -1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    0.7393   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    1.1625    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.9118    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    0.2260    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -0.1616    2.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -0.8291    1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -0.8320    0.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.2071    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.0598   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -1.4595   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    1.7061    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    1.2330    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    0.0292    3.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -1.2613    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -1.2605   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   -0.2763   -1.8728 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 13  9  1  0
  4 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 14 21  1  0
M  END
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PDB for HMDB0240651 (6-Hydroxyindole sulfate)

HEADER    PROTEIN                                 03-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-20         0                                  
HETATM    1  O   UNK     0      14.474 -12.011   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      13.138 -11.240   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      11.804 -12.011   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.368  -9.905   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      13.909  -9.905   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      18.461  -9.706   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.455 -11.247   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.138  -8.935   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.926  -9.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.138 -12.011   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      19.919 -11.729   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      15.803  -9.706   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.831 -10.483   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.803 -11.240   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    7    8    9                                                  
CONECT    7    6   10   11                                                  
CONECT    8    6   12                                                       
CONECT    9    6   13                                                       
CONECT   10    7   14                                                       
CONECT   11    7   13                                                       
CONECT   12    8   14                                                       
CONECT   13    9   11                                                       
CONECT   14   10    1   12                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0240651 (6-Hydroxyindole sulfate)

COMPND    HMDB0240651
HETATM    1  O1  UNL     1       4.135   0.780  -2.225  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.792   0.084  -2.335  1.00  0.00           S  
HETATM    3  O2  UNL     1       2.637  -0.368  -3.759  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.894  -1.298  -1.382  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.529   1.022  -1.794  1.00  0.00           O  
HETATM    6  C1  UNL     1       0.666   0.739  -0.763  1.00  0.00           C  
HETATM    7  C2  UNL     1       1.003   1.162   0.506  1.00  0.00           C  
HETATM    8  C3  UNL     1       0.180   0.912   1.591  1.00  0.00           C  
HETATM    9  C4  UNL     1      -1.011   0.226   1.433  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.010  -0.162   2.302  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.976  -0.829   1.577  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.548  -0.832   0.302  1.00  0.00           N  
HETATM   13  C7  UNL     1      -1.370  -0.207   0.173  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.520   0.060  -0.902  1.00  0.00           C  
HETATM   15  H1  UNL     1       2.012  -1.459  -0.943  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.942   1.706   0.647  1.00  0.00           H  
HETATM   17  H3  UNL     1       0.421   1.233   2.596  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.026   0.029   3.367  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.897  -1.261   1.980  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.054  -1.261  -0.497  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.800  -0.276  -1.873  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   15
CONECT    5    6
CONECT    6    7    7   14
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10   13
CONECT   10   11   11   18
CONECT   11   12   19
CONECT   12   13   20
CONECT   13   14   14
CONECT   14   21
END
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SMILES for HMDB0240651 (6-Hydroxyindole sulfate)

OS(=O)(=O)OC1=CC=C2C=CNC2=C1
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INCHI for HMDB0240651 (6-Hydroxyindole sulfate)

InChI=1S/C8H7NO4S/c10-14(11,12)13-7-2-1-6-3-4-9-8(6)5-7/h1-5,9H,(H,10,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Hydroxyindole sulfuric acidGenerator
6-Hydroxyindole sulphateGenerator
6-Hydroxyindole sulphuric acidGenerator
6-HydroxyindolesulfateHMDB
6-HydroxyindolesulphateHMDB
6-Hydroxyindole sulfateHMDB
Chemical FormulaC8H7NO4S
Average Molecular Weight213.21
Monoisotopic Molecular Weight213.009578883
IUPAC Name(1H-indol-6-yl)oxidanesulfonic acid
Traditional Name1H-indol-6-yloxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)OC1=CC=C2C=CNC2=C1
InChI Identifier
InChI=1S/C8H7NO4S/c10-14(11,12)13-7-2-1-6-3-4-9-8(6)5-7/h1-5,9H,(H,10,11,12)
InChI KeyQRHHXPIYYXPEMG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentArylsulfates
Alternative Parents
Substituents
  • Arylsulfate
  • Indole
  • Indole or derivatives
  • Sulfuric acid monoester
  • Sulfate-ester
  • Benzenoid
  • Sulfuric acid ester
  • Pyrrole
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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-0.44ALOGPS
logP1.29ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.39 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.12 m³·mol⁻¹ChemAxon
Polarizability19.06 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
DeepCCS[M+H]+137.92930932474
DeepCCS[M-H]-135.53430932474
DeepCCS[M-2H]-169.38830932474
DeepCCS[M+Na]+144.05930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.7 minutes32390414
Predicted by Siyang on May 30, 202211.9752 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.56 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1551.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid403.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid121.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid243.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid283.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid402.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid419.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)141.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid870.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid362.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1231.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid342.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid277.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate485.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA170.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water119.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Hydroxyindole sulfateOS(=O)(=O)OC1=CC=C2C=CNC2=C13762.2Standard polar33892256
6-Hydroxyindole sulfateOS(=O)(=O)OC1=CC=C2C=CNC2=C11913.9Standard non polar33892256
6-Hydroxyindole sulfateOS(=O)(=O)OC1=CC=C2C=CNC2=C12205.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Hydroxyindole sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=C[NH]C2=C12088.7Semi standard non polar33892256
6-Hydroxyindole sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=C[NH]C2=C11985.8Standard non polar33892256
6-Hydroxyindole sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=C[NH]C2=C13000.6Standard polar33892256
6-Hydroxyindole sulfate,1TMS,isomer #2C[Si](C)(C)N1C=CC2=CC=C(OS(=O)(=O)O)C=C212137.6Semi standard non polar33892256
6-Hydroxyindole sulfate,1TMS,isomer #2C[Si](C)(C)N1C=CC2=CC=C(OS(=O)(=O)O)C=C212115.9Standard non polar33892256
6-Hydroxyindole sulfate,1TMS,isomer #2C[Si](C)(C)N1C=CC2=CC=C(OS(=O)(=O)O)C=C213128.2Standard polar33892256
6-Hydroxyindole sulfate,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=CN([Si](C)(C)C)C2=C12177.4Semi standard non polar33892256
6-Hydroxyindole sulfate,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=CN([Si](C)(C)C)C2=C12187.3Standard non polar33892256
6-Hydroxyindole sulfate,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=CN([Si](C)(C)C)C2=C12740.4Standard polar33892256
6-Hydroxyindole sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=C[NH]C2=C12357.7Semi standard non polar33892256
6-Hydroxyindole sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=C[NH]C2=C12230.8Standard non polar33892256
6-Hydroxyindole sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=C[NH]C2=C13023.2Standard polar33892256
6-Hydroxyindole sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=CC2=CC=C(OS(=O)(=O)O)C=C212431.0Semi standard non polar33892256
6-Hydroxyindole sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=CC2=CC=C(OS(=O)(=O)O)C=C212309.4Standard non polar33892256
6-Hydroxyindole sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=CC2=CC=C(OS(=O)(=O)O)C=C213148.6Standard polar33892256
6-Hydroxyindole sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=CN([Si](C)(C)C(C)(C)C)C2=C12661.1Semi standard non polar33892256
6-Hydroxyindole sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=CN([Si](C)(C)C(C)(C)C)C2=C12630.7Standard non polar33892256
6-Hydroxyindole sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C=CN([Si](C)(C)C(C)(C)C)C2=C12818.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxyindole sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyindole sulfate 10V, Positive-QTOFsplash10-03di-0290000000-9d56dcc540f88cbfbb112021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyindole sulfate 20V, Positive-QTOFsplash10-001i-0900000000-02581cc38c0a2df1efb82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyindole sulfate 40V, Positive-QTOFsplash10-002f-9600000000-7cbfb79c9dbef664dd812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyindole sulfate 10V, Negative-QTOFsplash10-03di-0090000000-3a8a118c655a8921de902021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyindole sulfate 20V, Negative-QTOFsplash10-03di-0090000000-3a8a118c655a8921de902021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyindole sulfate 40V, Negative-QTOFsplash10-0006-9300000000-6d16de00deccba787e9d2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
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 ID58827641
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122198196
PDB IDNot Available
ChEBI ID133568
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. Rangel-Huerta OD, Gomez-Fernandez A, de la Torre-Aguilar MJ, Gil A, Perez-Navero JL, Flores-Rojas K, Martin-Borreguero P, Gil-Campos M: Metabolic profiling in children with autism spectrum disorder with and without mental regression: preliminary results from a cross-sectional case-control study. Metabolomics. 2019 Jun 27;15(7):99. doi: 10.1007/s11306-019-1562-x. [PubMed:31250215 ]
  2. Mair RD, Sirich TL, Plummer NS, Meyer TW: Characteristics of Colon-Derived Uremic Solutes. Clin J Am Soc Nephrol. 2018 Sep 7;13(9):1398-1404. doi: 10.2215/CJN.03150318. Epub 2018 Aug 7. [PubMed:30087103 ]