Ergothioneine

CAS Registry Number®

497-30-3

CAS Name

Ergothioneine

Molecular Formula

C9H15N3O2S

Cite 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 2024-11-25) (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

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Deleted or Replaced CAS Registry Numbers

616-50-2, 644-57-5, 6330-63-8

CAS INSIGHTSTM
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