Ergothioneine
CAS Registry Number®
497-30-3
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CAS Name
ErgothioneineMolecular Formula
C9H15N3O2SCite this Page
Ergothioneine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=497-30-3 (retrieved ) (CAS RN: 497-30-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Compound Properties
Melting Point (1)
280 °C (decomp)
Source(s)
Other Names and Identifiers
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
InChIKey=SSISHJJTAXXQAX-ZETCQYMHSA-N
SMILES
[C@@H](CC=1NC(=S)NC1)([N@@+](C)(C)C)C([O-])=O
Canonical SMILES
O=C([O-])C(CC1=CNC(=S)N1)[N+](C)(C)C
Other Names for this Substance
- 1H-Imidazole-4-ethanaminium, α-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, inner salt, (αS)-
- 1H-Imidazole-4-ethanaminium, α-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, hydroxide, inner salt, (S)-
- Ammonium, [1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl]trimethyl-, hydroxide, inner salt, L-(+)-
- Ergothioneine
- Sympectothion
Deleted or Replaced CAS Registry Numbers
616-50-2, 644-57-5, 6330-63-8
