Metabolite 3-Methoxytyramine

Name
3-Methoxytyramine
Description
Not Available
Structure
Synonyms
Not Available
UNII
JCH2767EDP
CAS number
Not Available
Weight
Average: 167.205
Monoisotopic: 167.094628665
Chemical Formula
C9H13NO2
InChI Key
DIVQKHQLANKJQO-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
IUPAC Name
4-(2-aminoethyl)-2-methoxyphenol
SMILES
COC1=C(O)C=CC(CCN)=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-00dr-2900000000-57b1653ec21d5aed99ae
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-6900000000-d04baf61f1b9c22278b3
GC-MS Spectrum - GC-MSGC-MSsplash10-00dr-2900000000-57b1653ec21d5aed99ae
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0udi-0900000000-4e9a34f44fa20fd4d805
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0006-9200000000-78e8a8758da00cc24c66
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-014l-9000000000-146285917801bb44d792
MS/MS Spectrum - , negativeLC-MS/MSsplash10-00di-0900000000-74c2d306bf6eb6a07be2
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0udi-0900000000-d1ca0694bd5e8bd36f69
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-1643fac7e9e36cb7a8f3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-dae580e44618f3a45931
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-0900000000-7b89be8cdea450acce82
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gir-1900000000-b8006ee98941abe66b09
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-9600000000-52e6a181ea7a52cd7f74
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-017i-9500000000-178217e8f7fd37755d36
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]-141.9282449
predicted
DarkChem Lite v0.1.0
[M-H]-142.0836449
predicted
DarkChem Lite v0.1.0
[M-H]-133.4577
predicted
DeepCCS 1.0 (2019)
[M+H]+142.1446449
predicted
DarkChem Lite v0.1.0
[M+H]+142.3048449
predicted
DarkChem Lite v0.1.0
[M+H]+137.28615
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.2091449
predicted
DarkChem Lite v0.1.0
[M+Na]+142.0775449
predicted
DarkChem Lite v0.1.0
[M+Na]+146.5414
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0000022
KEGG Compound
C05587
ChemSpider
1606
BindingDB
85380
ChEBI
1582
ChEMBL
CHEMBL1160785
ZINC
ZINC000000119675
Wikipedia
3-Methoxytyramine
Predicted Properties
PropertyValueSource
Water Solubility5.36 mg/mLALOGPS
logP-0.04ALOGPS
logP0.53Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)10.39Chemaxon
pKa (Strongest Basic)9.64Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area55.48 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity47.73 m3·mol-1Chemaxon
Polarizability18.21 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon