Metabolite Epinephrine E

Name
Epinephrine E
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
GR0L9S3J0F
CAS number
Not Available
Weight
Average: 183.2044
Monoisotopic: 183.089543287
Chemical Formula
C9H13NO3
InChI Key
UCTWMZQNUQWSLP-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
IUPAC Name
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILES
CNCC(O)C1=CC(O)=C(O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-0a4i-3749000000-5e04477d54e6f4a1c444
GC-MS Spectrum - GC-MS (4 TMS)GC-MSsplash10-014i-0900000000-092882ec13a2a213417e
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-014i-0900000000-02df1fed2290a4a8b149
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0a4i-1739000000-c4c544645b1cc7d3f564
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9300000000-d26f1ff13388b2105e30
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-03di-0900000000-d7db96395ba5098c1b5c
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-00di-0900000000-272a764c388aec241faf
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-014i-0900000000-1bbda1c632bd0ca4edbd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-1900000000-0d399e6fad3a0ed6f6be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-8bb84cd6cb6c52fad802
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01w0-2900000000-5db308cee2e3dfc05378
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-0900000000-f28c51358a4d3cb4afdf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-6900000000-4e97c890ddae01e1d7ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3900000000-09e7a330fec840581444
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-146.8812228
predicted
DarkChem Lite v0.1.0
[M-H]-137.51271
predicted
DeepCCS 1.0 (2019)
[M+H]+147.7091228
predicted
DarkChem Lite v0.1.0
[M+H]+140.55818
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.0228228
predicted
DarkChem Lite v0.1.0
[M+Na]+149.89334
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0062515
ChemSpider
815
BindingDB
84342
ChEBI
33568
ChEMBL
CHEMBL1740
Predicted Properties
PropertyValueSource
Water Solubility18.6 mg/mLALOGPS
logP-0.82ALOGPS
logP-0.43Chemaxon
logS-0.99ALOGPS
pKa (Strongest Acidic)9.69Chemaxon
pKa (Strongest Basic)8.91Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area72.72 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity49.23 m3·mol-1Chemaxon
Polarizability18.89 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon