L-(+)-Ergothioneine

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Properties Simple | Detailed

Formula C9H15N3O2S
IUPAC Name (2s)-3-(2-thioxoimidazole-1,3-diium-4-yl)-2-(trimethylammonio)propanoate
Molecular Mass 229.299 g·mol−1
Heat of Formation -167.2 ± 16.7 kJ·mol−1
Dipole Moment 17.59 ± 1.08 D
Volume 270.34 Å 3
Surface Area 243.81 Å 2
HOMO Energy -7.64 ± 0.55 eV
LUMO Energy -0.38 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-trimethylazaniumyl-propanoate
  • (2s)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-trimethylazaniumylpropanoate
  • (2s)-3-(2-thioxo-1,3-dihydroimidazol-4-yl)-2-trimethylammonio-propanoate
  • (2s)-3-(2-thioxo-1,3-dihydroimidazol-4-yl)-2-trimethylammonio-propionate
  • (2s)-3-(2-thioxo-1,3-dihydroimidazol-4-yl)-2-trimethylammoniopropanoate
  • (s)-alpha-carboxy-n,n,n-trimethyl-2-mercapto-1h-imidazole-4-ethanaminium inner salt
  • l-()-ergothioneine
  • thioneine
InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-N
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