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Ergothioneine sulfonate

CAT: 0013-GTR19263425-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263425-01Size:50 mg
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Description
Ergothioneinesulfonate, a sulfonic acid derivative of ergothioneine, exhibits antioxidant properties. It is converted into a stable sulfonate form through redox reactions. This compound can be utilized in research focused on the mechanisms underlying inflammation and oxidative stress-related diseases.
CAS Number
1651182-16-9
Smiles
C ([C@H] ([N@+] (C) (C) C) C ([O-]) =O) C=1NC (S (=O) (=O) O) =NC1
Molecular Formula
C9H15N3O5S
Molecular Weight
277.30
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S)-3-(2-Sulfo-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate
CAS Number1651182-16-9
PubChem CID178203333
IUPAC Name(2S)-3-(2-sulfo-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate
Molecular FormulaC9H15N3O5S
Molecular Weight277.30
XLogP-0.2
Topological Polar Surface Area132
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count18
Formal Charge0
Complexity405
SMILES
C[N+](C)(C)[C@@H](CC1=CN=C(N1)S(=O)(=O)O)C(=O)[O-]
InChI
InChI=1S/C9H15N3O5S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)18(15,16)17/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15,16,17)/t7-/m0/s1
InChIKey
FDMSOHJXZJCMJZ-ZETCQYMHSA-N
Chemical Structure
2D Structure
2D structure of (S)-3-(2-Sulfo-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate
CAS: 1651182-16-9
CID: 178203333
Formula: C9H15N3O5S
MW: 277.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight277.30
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass277.07324176
Monoisotopic Mass277.07324176
Topological Polar Surface Area132 Ų
Heavy Atom Count18
Formal Charge0
Complexity405
Isotope Atom Count0
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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Alternative Products

CatalogName
HY-171829Ergothioneine sulfonate
AB3134-01Ergothioneine
abx282854-01Ergothioneine L- (+)
M21510-01L- (+) -Ergothioneine
BML-FR111-0050L-Ergothioneine
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HY-N1914R-01Ergothioneine (Standard)
HY-N1914S-01Ergothioneine-d3

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