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Ergothioneine-d3

CAT: 0804-HY-N1914S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N1914S-01Size:1 mg
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Description
Ergothioneine-d3 is the deuterium labeled Ergothioneine. Ergothioneine, an imidazole-2-thione derivative of histidine betaine, is synthesized by certain bacteria and fungi. Ergothioneine is generally considered an antioxidant[1].
CAS Number
1356933-89-5
Product Name Alternative
L- (+) -Ergothioneine-d3
UNSPSC
12352005
Target
Endogenous Metabolite; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
S=C1NC(C[C@@H](C([O-])=O)[N+](C)(C([2H])([2H])[2H])C)=CN1
Molecular Formula
C9H12D3N3O2S
Molecular Weight
232.32
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Oumari M, et al. Regeneration of ergothioneine after reaction with singlet oxygen. Free Radic Biol Med. 2019 Apr;134:498-504.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

L-(+)-Ergothioneine-d3
CAS Number1356933-89-5
PubChem CID131668147
IUPAC Name5-[(2S)-2-carboxy-2-[dimethyl(trideuteriomethyl)azaniumyl]ethyl]-1H-imidazole-2-thiolate
Molecular FormulaC9H15N3O2S
Molecular Weight232.32
XLogP0.5
Topological Polar Surface Area67
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity242
SMILES
[2H]C([2H])([2H])[N+](C)(C)[C@@H](CC1=CN=C(N1)[S-])C(=O)O
InChI
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1/i1D3
InChIKey
SSISHJJTAXXQAX-LNEZGBMJSA-N
Chemical Structure
2D Structure
2D structure of L-(+)-Ergothioneine-d3
CAS: 1356933-89-5
CID: 131668147
Formula: C9H15N3O2S
MW: 232.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight232.32
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass232.10732814
Monoisotopic Mass232.10732814
Topological Polar Surface Area67 Ų
Heavy Atom Count15
Formal Charge0
Complexity242
Isotope Atom Count3
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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