L-Ergothioneine

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Systematic / IUPAC Name: 1-Carboxy-N,N,N-trimethyl-2-(2-thioxo-2,3-dihydro-1H-imidazol-4-yl)ethanaminium

ID: Reference907

Other Names: Ergothionine;
Erythrothioneine;
L-(+)-Ergothioneine;
Sympectothion;
Thiolhistidinebetaine ; more

Formula: C9H16N3O2S+

Class: Endogenous Metabolites

Spectral Data

L-Ergothioneine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 2
No. of Spectra 777
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI; NSI
Analyzers IT; FT
Last Modification 1/11/2017 10:21:04 AM
View Mass Spec Data > >

Identificators

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
InChI Key SSISHJJTAXXQAX-ZETCQYMHSA-N
Canonical SMILES C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)O
CAS 497303
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Other Names Ergothionine;
Erythrothioneine;
L-(+)-Ergothioneine;
Sympectothion;
Thiolhistidinebetaine;
(2S)-3-(2-Mercapto-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;
2-Mercaotohistidine betaine

In Other Databases

PubChem 5351619
ChemSpider 4508619
ChEBI CHEBI:4828
HMDb HMDB03045
Wikipedia Ergothioneine