ChemSpider 2D Image | hercynylcysteine sulfoxide | C12H20N4O5S

hercynylcysteine sulfoxide

  • Molecular FormulaC12H20N4O5S
  • Average mass332.376 Da
  • Monoisotopic mass332.115448 Da
  • ChemSpider ID34448532

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-2-Ammonio-3-({4-[(2S)-2-carboxylato-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfinyl)propanoat [German] [ACD/IUPAC Name]
(2R)-2-Ammonio-3-({4-[(2S)-2-carboxylato-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfinyl)propanoate [ACD/IUPAC Name]
(2R)-2-Ammonio-3-({4-[(2S)-2-carboxylato-2-(triméthylammonio)éthyl]-1H-imidazol-2-yl}sulfinyl)propanoate [French] [ACD/IUPAC Name]
(2S)-3-(2-{[(2R)-2-Amino-2-carboxyethyl]sulfinyl}-1H-imidazol-4-yl)-2-(trimethylammonio)propanoat [German] [ACD/IUPAC Name]
(2S)-3-(2-{[(2R)-2-Amino-2-carboxyethyl]sulfinyl}-1H-imidazol-4-yl)-2-(trimethylammonio)propanoate [ACD/IUPAC Name]
(2S)-3-(2-{[(2R)-2-Amino-2-carboxyéthyl]sulfinyl}-1H-imidazol-4-yl)-2-(triméthylammonio)propanoate [French] [ACD/IUPAC Name]
1H-Imidazole-4-ethanaminium, 2-[[(2R)-2-amino-2-carboxyethyl]sulfinyl]-α-carboxy-N,N,N-trimethyl-, inner salt, (αS)- [ACD/Index Name]
hercynylcysteine sulfoxide
hercynylcysteine sulfoxide zwitterion
(2R)-2-azaniumyl-3-({4-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}sulfinyl)propanoate
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  • Miscellaneous

    • Chemical Class:

      A <stereo>L</stereo>-histidine derivative which is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria. ChEBI CHEBI:79057, CHEBI:82706
      A L-histidine derivative which is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria. ChEBI CHEBI:79057, CHEBI:82706
      An <stereo>L</stereo>-<locant>alpha</locant>-amino acid zwitterion formed from hercynylcysteine sulfoxide by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. ChEBI CHEBI:79057, CHEBI:82706
      An L-alpha-amino acid zwitterion formed from hercynylcysteine sulfoxide by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. ChEBI CHEBI:79057, CHEBI:82706

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -5.78
ACD/LogD (pH 5.5): -5.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 168 Å2
Polarizability:
Surface Tension:
Molar Volume:

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