Metabolite 3-Methoxy-4-Hydroxyphenylglycol sulfate

Name
3-Methoxy-4-Hydroxyphenylglycol sulfate
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 264.252
Monoisotopic: 264.030373428
Chemical Formula
C9H12O7S
InChI Key
SBKADJXSGGTEPN-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14)
IUPAC Name
[2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonic acid
SMILES
COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f8i-1980000000-41223f193dcf8e191a75
MS/MS Spectrum - Quattro_QQQ 10V, NegativeLC-MS/MSsplash10-03di-0290000000-7901e0596340205d77cd
MS/MS Spectrum - Quattro_QQQ 25V, NegativeLC-MS/MSsplash10-0002-0900000000-2b388bbafdea091e86c2
MS/MS Spectrum - Quattro_QQQ 40V, NegativeLC-MS/MSsplash10-00di-1900000000-7d2a316671cc82628c3d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0290000000-624d9f801e69d3b28603
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-e9149566ae6150e0633e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9510000000-f1d621ce2915d25b4e19
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05bb-3900000000-28563343496f32eaa9b9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9500000000-d3fceffb36796974dfeb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f7a-6900000000-92a42b56121695f5a195
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.264888
predicted
DarkChem Lite v0.1.0
[M-H]-154.5453248
predicted
DarkChem Standard v0.1.0
[M-H]-161.667588
predicted
DarkChem Lite v0.1.0
[M-H]-160.74254
predicted
DeepCCS 1.0 (2019)
[M+H]+164.616788
predicted
DarkChem Lite v0.1.0
[M+H]+162.121288
predicted
DarkChem Lite v0.1.0
[M+H]+162.890288
predicted
DarkChem Lite v0.1.0
[M+H]+163.10057
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.749088
predicted
DarkChem Lite v0.1.0
[M+Na]+161.983288
predicted
DarkChem Lite v0.1.0
[M+Na]+161.915488
predicted
DarkChem Lite v0.1.0
[M+Na]+169.19383
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0003332
ChemSpider
2299668
ChEBI
89644
Predicted Properties
PropertyValueSource
Water Solubility4.33 mg/mLALOGPS
logP-1.2ALOGPS
logP-1.7Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area113.29 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity57.27 m3·mol-1Chemaxon
Polarizability23.99 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon