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Showing metabocard for 5-hydroxyindole sulfate (HMDB0341278)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:07:41 UTC
Update Date2022-09-22 18:34:45 UTC
HMDB IDHMDB0341278
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-hydroxyindole sulfate
Description5-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 very few articles have been published on 5-hydroxyindole-sulfate.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341278 (5-hydroxyindole sulfate)


  Mrv1652309092222452D          

 15 17  0  0  0  0            999 V2000
   -0.8924    0.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.6162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.6425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    1.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    0.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
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3D MOL for HMDB0341278 (5-hydroxyindole sulfate)

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3D SDF for HMDB0341278 (5-hydroxyindole sulfate)

  Mrv1652309092222452D          

 15 17  0  0  0  0            999 V2000
   -0.8924    0.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.6162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.6425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    1.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    0.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341278

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C2N3OS(=O)(=O)OC3=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5NO5S/c10-6-1-2-7-5(3-6)4-8-9(7)14-15(11,12)13-8/h1-4,10H

> <INCHI_KEY>
WBDBEDFKLQMUPZ-UHFFFAOYSA-N

> <FORMULA>
C8H5NO5S

> <MOLECULAR_WEIGHT>
227.19

> <EXACT_MASS>
226.988843439

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
20.25384563616166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-2lambda6-[1,3,2,4]dioxathiazolo[4,5-a]indole-2,2-dione

> <JCHEM_LOGP>
1.004855127

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.512220399973664

> <JCHEM_PKA_STRONGEST_BASIC>
-5.508928120026849

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
49.747699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2lambda6-[1,3,2,4]dioxathiazolo[4,5-a]indole-2,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341278 (5-hydroxyindole sulfate)
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PDB for HMDB0341278 (5-hydroxyindole sulfate)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0      -1.666   0.070   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.166   0.420   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.281   1.894   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.781   2.244   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.833   1.120   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.373   1.150   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       5.601   2.080   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       6.864   1.199   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       7.608   2.548   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.283   0.601   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.417  -0.274   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.878  -0.305   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.650  -1.234   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.387  -0.354   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.887  -0.704   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14    2                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

Download
3D PDB for HMDB0341278 (5-hydroxyindole sulfate)
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SMILES for HMDB0341278 (5-hydroxyindole sulfate)
OC1=CC=C2N3OS(=O)(=O)OC3=CC2=C1
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INCHI for HMDB0341278 (5-hydroxyindole sulfate)
InChI=1S/C8H5NO5S/c10-6-1-2-7-5(3-6)4-8-9(7)14-15(11,12)13-8/h1-4,10H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Hydroxyindole-sulfuric acidGenerator
5-Hydroxyindole-sulphateGenerator
5-Hydroxyindole-sulphuric acidGenerator
Chemical FormulaC8H5NO5S
Average Molecular Weight227.19
Monoisotopic Molecular Weight226.988843439
IUPAC Name7-hydroxy-2lambda6-[1,3,2,4]dioxathiazolo[4,5-a]indole-2,2-dione
Traditional Name7-hydroxy-2lambda6-[1,3,2,4]dioxathiazolo[4,5-a]indole-2,2-dione
CAS Registry NumberNot Available
SMILES
OC1=CC=C2N3OS(=O)(=O)OC3=CC2=C1
InChI Identifier
InChI=1S/C8H5NO5S/c10-6-1-2-7-5(3-6)4-8-9(7)14-15(11,12)13-8/h1-4,10H
InChI KeyWBDBEDFKLQMUPZ-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
    • 

  • Hydroxyindole
    • 

  • Indole or derivatives
    • 

  • Indole
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP1ChemAxon
pKa (Strongest Acidic)9.51ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity49.75 m³·mol⁻¹ChemAxon
Polarizability20.25 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
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 Compound129817528  
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. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]