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Trimethylamine N-oxide-d9

CAT: 0804-HY-116084S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-116084S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Trimethylamine N-oxide-d9 is the deuterium labeled Trimethylamine N-oxide. Trimethylamine N-oxide is a gut microbe-dependent metabolite of dietary choline and other trimethylamine-containing nutrients. Trimethylamine N-oxide induces inflammation by activating the ROS/NLRP3 inflammasome. Trimethylamine N-oxide also accelerates fibroblast-myofibroblast differentiation and induces cardiac fibrosis by activating the TGF-β/smad2 signaling pathway[1][2][3].
CAS Number
1161070-49-0
UNSPSC
12352211
Hazard Statement
H302, H315, H319, H335
Target
Endogenous Metabolite; NOD-like Receptor (NLR) ; Reactive Oxygen Species (ROS) ; TGF-beta/Smad
Type
Isotope-Labeled Compounds
Related Pathways
Immunology/Inflammation; Metabolic Enzyme/Protease; NF-κB; Stem Cell/Wnt; TGF-beta/Smad
Field of Research
Inflammation/Immunology; Cardiovascular Disease
Purity
99.76
Solubility
DMSO : 100mg/mL (ultrasonic) |H2O : 100mg/mL (ultrasonic)
Smiles
[2H]C([2H])([N+](C([2H])([2H])[2H])([O-])C([2H])([2H])[2H])[2H]
Molecular Formula
C3D9NO
Molecular Weight
84.17
Precautions
H302, H315, H319, H335
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Wei Shuai, et al. High-choline Diet Exacerbates Cardiac Dysfunction, Fibrosis, and Inflammation in a Mouse Model of Heart Failure With Preserved Ejection Fraction. J Card Fail. 2020 May 14; S1071-9164 (19) 31802-0.|[3]Wenlong Yang, et al. Gut Microbe-Derived Metabolite Trimethylamine N-oxide Accelerates Fibroblast-Myofibroblast Differentiation and Induces Cardiac Fibrosis. J Mol Cell Cardiol. 2019 Sep;134:119-130.|[4]Manuel T Velasquez, et al. Trimethylamine N-Oxide: The Good, the Bad and the Unknown. Toxins (Basel) . 2016 Nov 8;8 (11) :326.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

N,N-Bis((~2~H_3_)methyl)(~2~H_3_)methanamine N-oxide
CAS Number1161070-49-0
PubChem CID71752814
IUPAC Name1,1,1-trideuterio-N,N-bis(trideuteriomethyl)methanamine oxide
Molecular FormulaC3H9NO
Molecular Weight84.16
XLogP-0.3
Topological Polar Surface Area18.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count5
Formal Charge0
Complexity28
SMILES
[2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])[O-]
InChI
InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3/i1D3,2D3,3D3
InChIKey
UYPYRKYUKCHHIB-GQALSZNTSA-N
Chemical Structure
2D Structure
2D structure of N,N-Bis((~2~H_3_)methyl)(~2~H_3_)methanamine N-oxide
CAS: 1161070-49-0
CID: 71752814
Formula: C3H9NO
MW: 84.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight84.16
XLogP3-0.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass84.124904624
Monoisotopic Mass84.124904624
Topological Polar Surface Area18.1 Ų
Heavy Atom Count5
Formal Charge0
Complexity28.4
Isotope Atom Count9
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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