Metabolite Epinephrine sulfate

Name
Epinephrine sulfate
Description
Not Available
Structure
Synonyms
Not Available
UNII
T074675S0E
CAS number
Not Available
Weight
Average: 263.268
Monoisotopic: 263.046357843
Chemical Formula
C9H13NO6S
InChI Key
AELFRHHZGTVYGJ-QMMMGPOBSA-N
InChI
InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-9(7(11)4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15)/t8-/m0/s1
IUPAC Name
{2-hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid
SMILES
CNC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9220000000-2ece4d03b2567c81287b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xs-0190000000-f794a8a0496d2f8f59ac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-89be70fa1afb513905ae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xs-2090000000-e2d0ecf027eb4123784b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1950000000-82e273d839a7fb23c87d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9420000000-656881cb6b6e0ab05b77
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-2900000000-6855846f02b27486d3c6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-168.24446
predicted
DarkChem Lite v0.1.0
[M-H]-160.82497
predicted
DeepCCS 1.0 (2019)
[M+H]+168.74326
predicted
DarkChem Lite v0.1.0
[M+H]+163.18297
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.10326
predicted
DarkChem Lite v0.1.0
[M+Na]+169.27611
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0001876
ChemSpider
2299690
ChEBI
89878
ZINC
ZINC000012495314
Predicted Properties
PropertyValueSource
Water Solubility2.55 mg/mLALOGPS
logP-1.6ALOGPS
logP-0.75Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)-2.3Chemaxon
pKa (Strongest Basic)9.25Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area116.09 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity59.22 m3·mol-1Chemaxon
Polarizability24.3 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon