Identification

PhytoHub ID
PHUB001884
Name
6-Sulfatoxymelatonin
Synonyms
  • 6-Hydroxymelatonin sulfate
  • 6-Sulphatoxymelatonin
CAS Number
2208-40-4
Average Mass
328.341
Monoisotopic Mass
328.072906944
Chemical Formula
C13H16N2O6S
IUPAC Name
N-{2-[5-methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl}ethanimidic acid
InChI Key
QQEILXDLZRLTME-UHFFFAOYSA-N
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)
SMILES
[H]N(CCC1=CN([H])C2=CC(OS(O)(=O)=O)=C(OC)C=C12)C(C)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.10e-01 g/l
LogS (ALOGPS)
-3.47
LogP (ALOGPS)
-0.40
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
6
Polar Surface Area
121.21000000000001
Refractivity
78.7743
Polarizability
31.864269786413253
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
3.9590470401676434
pKa (strongest acidic)
-2.051482195062822
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Precursor Taxonomy

PrecursorFamilyClassSub-class
MelatoninMiscellaneous phytochemicalsNot AvailableNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Melatonin 6-Sulfatoxymelatoninhumanplasma (major), saliva, urine (major)C13H16N2O6S328.072906944 Publications
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