Metabolite Trimethylamine N-oxide

Name
Trimethylamine N-oxide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
FLD0K1SJ1A
CAS number
Not Available
Weight
Average: 75.1097
Monoisotopic: 75.068413915
Chemical Formula
C3H9NO
InChI Key
UYPYRKYUKCHHIB-UHFFFAOYSA-N
InChI
InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
IUPAC Name
N,N-dimethylmethanamine oxide
SMILES
C[N+](C)(C)[O-]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-06vi-9000000000-426384c1c05ab5b584be
Mass Spectrum (Electron Ionization)MSsplash10-056r-9000000000-28a96c1111fa94368c76
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-056r-9000000000-9ba99fcfab36000c7757
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-0a4i-9000000000-77dcb5a2685e3154e9f6
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-052f-9000000000-dabc3f78669637484204
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, PositiveLC-MS/MSsplash10-004i-9000000000-0e637352d88abe7c2b0a
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, PositiveLC-MS/MSsplash10-0a4i-9000000000-d155aab0cf63bd6365ca
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, PositiveLC-MS/MSsplash10-0a4i-9000000000-54c4798b9d38df37e8a2
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, PositiveLC-MS/MSsplash10-0a4i-9000000000-7b4ea1bc9a14eef87f35
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, PositiveLC-MS/MSsplash10-052f-9000000000-1e5a0675e8b58686f975
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, PositiveLC-MS/MSsplash10-056r-9000000000-aeb64eb28a53521764cf
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-004i-9000000000-0e637352d88abe7c2b0a
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4i-9000000000-d155aab0cf63bd6365ca
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4i-9000000000-54c4798b9d38df37e8a2
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4i-9000000000-7b4ea1bc9a14eef87f35
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-052f-9000000000-7f27d29305df82f75dfe
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-056r-9000000000-72bdd3a0798c28024038
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-104.0994774
predicted
DarkChem Lite v0.1.0
[M-H]-104.1098774
predicted
DarkChem Lite v0.1.0
[M-H]-104.1621774
predicted
DarkChem Lite v0.1.0
[M-H]-114.103516
predicted
DeepCCS 1.0 (2019)
[M+H]+104.7008774
predicted
DarkChem Lite v0.1.0
[M+H]+104.6586774
predicted
DarkChem Lite v0.1.0
[M+H]+104.6130774
predicted
DarkChem Lite v0.1.0
[M+H]+116.43944
predicted
DeepCCS 1.0 (2019)
[M+Na]+104.3181774
predicted
DarkChem Lite v0.1.0
[M+Na]+104.3165774
predicted
DarkChem Lite v0.1.0
[M+Na]+124.62222
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0000925
KEGG Compound
C01104
ChemSpider
1113
ChEBI
15724
ZINC
ZINC000000895494
PDBe Ligand
TMO
Wikipedia
Trimethylamine_N-oxide
Predicted Properties
PropertyValueSource
Water Solubility57.8 mg/mLALOGPS
logP-2ALOGPS
logP-0.93Chemaxon
logS-0.11ALOGPS
pKa (Strongest Basic)4.66Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area23.06 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity22.03 m3·mol-1Chemaxon
Polarizability8.4 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon