Metabolite Norephedrine

Name
Norephedrine
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
7875H6443P
CAS number
Not Available
Weight
Average: 151.2056
Monoisotopic: 151.099714043
Chemical Formula
C9H13NO
InChI Key
DLNKOYKMWOXYQA-VXNVDRBHSA-N
InChI
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1
IUPAC Name
(1S,2R)-2-amino-1-phenylpropan-1-ol
SMILES
C[C@@H](N)[C@@H](O)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052f-9600000000-b39c5f4d78772cae806e
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-000j-0900000000-1599181977614a0d00dd
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-05ox-4900000000-3ee623f48a8306bcaf2c
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0ugi-9600000000-afe25efb2c27bc61ad3a
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00lr-1900000000-033f74cd4a3197c7510b
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-001i-0900000000-6f806bd0a58cb073b571
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0900000000-ffa84cc0fde2af9e0ad9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aou-2900000000-14d85667698155ac6f63
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-4900000000-36001f01c83ff9d73502
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9500000000-d363ce0590ab9ff2aa56
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05r3-9700000000-9fc127f1616542285f45
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9200000000-fbc0780420b307fd5edb
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]-135.0198887
predicted
DarkChem Lite v0.1.0
[M-H]-135.5209887
predicted
DarkChem Lite v0.1.0
[M-H]-138.42836
predicted
DeepCCS 1.0 (2019)
[M+H]+136.0459887
predicted
DarkChem Lite v0.1.0
[M+H]+136.5257887
predicted
DarkChem Lite v0.1.0
[M+H]+140.82393
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.1923887
predicted
DarkChem Lite v0.1.0
[M+Na]+135.5927887
predicted
DarkChem Lite v0.1.0
[M+Na]+146.73645
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0001942
KEGG Compound
C02343
ChemSpider
25082
BindingDB
50405613
ChEBI
36
ChEMBL
CHEMBL2092846
ZINC
ZINC000000001930
PharmGKB
PA164748965
Wikipedia
Phenylpropanolamine
Predicted Properties
PropertyValueSource
Water Solubility20.6 mg/mLALOGPS
logP0.57ALOGPS
logP0.89Chemaxon
logS-0.87ALOGPS
pKa (Strongest Acidic)13.9Chemaxon
pKa (Strongest Basic)9.37Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area46.25 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity44.91 m3·mol-1Chemaxon
Polarizability16.98 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon