L- (+) -Ergothioneine

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CAS Number

497-30-3

Synonyms

(S) -alpha-Carboxy-N, N, N-trimethyl-2-mercapto-1H-imidazole-4-ethanaminium inner salt, Thioneine

MDL Number

MFCD00167474

Smiles

C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C(=O)[O-]

Additionnal Information

Store at -20°C

Storage Conditions

Store at -20°C

Chemical Information

Ergothioneine

Ergothioneine is a L-histidine derivative that is Nalpha,Nalpha,Nalpha-trimethyl-L-histidine in which the hydrogen at position 2 on the imdazole ring is replaced by a mercapto group. A naturally occurring metabolite of histidine synthesized by bacteria and fungi with antioxidant properties. It is found ubiquitously in plants and animals and is present in many human foodstuffs. It has a role as an antioxidant, a chelator, a xenobiotic metabolite, a plant metabolite and a fungal metabolite. It is an amino-acid betaine, a sulfur-containing amino acid and a L-histidine derivative. It is a conjugate base of an ergothioneine(1+). It is a tautomer of an ergothioneine thione form.

CAS Number	497-30-3
PubChem CID	5351619
IUPAC Name	(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate
Molecular Formula	C9H15N3O2S
Molecular Weight	229.30
XLogP	0.3
Topological Polar Surface Area	96.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	314

SMILES

C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)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

InChIKey

SSISHJJTAXXQAX-ZETCQYMHSA-N

Chemical Structure

2D Structure

CAS: 497-30-3

CID: 5351619

Formula: C9H15N3O2S

MW: 229.30

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	229.30
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	229.08849790
Monoisotopic Mass	229.08849790
Topological Polar Surface Area	96.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	314
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
AB3134-01	Ergothioneine
abx282854-01	Ergothioneine L- (+)
M21510-01	L- (+) -Ergothioneine
BML-FR111-0050	L-Ergothioneine
MBS5759012	L-(+)-Ergothioneine
HY-171829	Ergothioneine sulfonate
HY-N1914R-01	Ergothioneine (Standard)
HY-N1914S-01	Ergothioneine-d3

L- (+) -Ergothioneine

Chemical Information

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