Metabolite 6-Hydroxymelatonin

Name
6-Hydroxymelatonin
Description
Not Available
Structure
Synonyms
Not Available
UNII
TV437T5077
CAS number
Not Available
Weight
Average: 248.2777
Monoisotopic: 248.116092388
Chemical Formula
C13H16N2O3
InChI Key
OMYMRCXOJJZYKE-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)
IUPAC Name
N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide
SMILES
COC1=C(O)C=C2NC=C(CCN=C(C)O)C2=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-00di-1659000000-71cdfc5bdcf432c9a84a
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9670000000-71b021cf86103b186db2
GC-MS Spectrum - GC-MSGC-MSsplash10-00di-1659000000-71cdfc5bdcf432c9a84a
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-0a4i-3900000000-533a23d884233d4fd905
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0a4i-3900000000-533a23d884233d4fd905
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-0590000000-2d36c24248dca8c9fe7e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pdl-3090000000-f832aa94e28c3252be8b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0910000000-e2e6ce83f29f0ad560aa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-e0c491d15b03e04845a5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-95a13a43458ecaab8229
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-6900000000-0544b469263850349dfc
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-169.3053262
predicted
DarkChem Lite v0.1.0
[M-H]-162.0249262
predicted
DarkChem Lite v0.1.0
[M-H]-155.74706
predicted
DeepCCS 1.0 (2019)
[M+H]+169.7206262
predicted
DarkChem Lite v0.1.0
[M+H]+162.3900262
predicted
DarkChem Lite v0.1.0
[M+H]+158.10506
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.5262262
predicted
DarkChem Lite v0.1.0
[M+Na]+161.9090262
predicted
DarkChem Lite v0.1.0
[M+Na]+164.1982
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0004081
KEGG Compound
C05643
ChemSpider
1794
BindingDB
82509
ChEBI
2198
ChEMBL
CHEMBL127421
ZINC
ZINC000000057344
Wikipedia
6-Hydroxymelatonin
Predicted Properties
PropertyValueSource
Water Solubility0.188 mg/mLALOGPS
logP1.71ALOGPS
logP0.84Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.29Chemaxon
pKa (Strongest Basic)-1.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area74.35 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity68.26 m3·mol-1Chemaxon
Polarizability26.65 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon