Showing metabocard for 6-Sulfatoxymelatonin (BMDB0096134)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:45 UTC
Update Date2020-04-22 18:56:16 UTC
BMDB IDBMDB0096134
Secondary Accession Numbers
  • BMDB96134
Metabolite Identification
Common Name6-Sulfatoxymelatonin
Description6-Sulfatoxymelatonin belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine. Based on a literature review very few articles have been published on 6-Sulfatoxymelatonin.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-SulphatoxymelatoninGenerator
6-Hydroxymelatonin sulfate esterHMDB
6-HydroxymelatoninsulfateHMDB
6-Sulphatoxy melatoninHMDB
6-Sulfatoxymelatonin, monosodium saltHMDB
N-{2-[5-methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl}ethanimidateHMDB
N-{2-[5-methoxy-6-(sulphooxy)-1H-indol-3-yl]ethyl}ethanimidateHMDB
N-{2-[5-methoxy-6-(sulphooxy)-1H-indol-3-yl]ethyl}ethanimidic acidHMDB
6-SulfatoxymelatoninMeSH
Chemical FormulaC13H16N2O6S
Average Molecular Weight328.341
Monoisotopic Molecular Weight328.072906944
IUPAC NameN-{2-[5-methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl}ethanimidic acid
Traditional NameN-{2-[5-methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl}ethanimidic acid
CAS Registry NumberNot Available
SMILES
[H]N(CCC1=CN([H])C2=CC(OS(O)(=O)=O)=C(OC)C=C12)C(C)=O
InChI Identifier
InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)
InChI KeyQQEILXDLZRLTME-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentN-acetyl-2-arylethylamines
Alternative Parents
Substituents
  • N-acetyl-2-arylethylamine
  • Arylsulfate
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Anisole
  • Alkyl aryl ether
  • Substituted pyrrole
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Benzenoid
  • Organic sulfuric acid or derivatives
  • Pyrrole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.4ALOGPS
logP-0.2ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)3.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.21 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity78.77 m³·mol⁻¹ChemAxon
Polarizability31.86 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-5292000000-f1ca77e6283e10248e70View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00y0-4239000000-ce9669ca7ba45ea80a43View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002r-0096000000-644185cd9e83fce098a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0670-0190000000-b0749fc1b0033ecd7068View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-2960000000-c22a03a1348cae4d0047View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0039000000-6bc2269d3bf379922180View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pds-2091000000-cb36d89600732ff22990View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9020000000-e7b126fae9236afca71fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0292000000-afae50426af3edeed8c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0391000000-adb49bb2b3c3a28f904eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0910000000-f1d0d98af3df3ee912c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-0dde34d32b6700465807View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9010000000-2243b851e638e169a124View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9310000000-90237867775ed7f0181fView in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0041815
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111669
KNApSAcK IDNot Available
Chemspider ID58606
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65096
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available