ChemSpider 2D Image | Bacillithiol | C13H22N2O10S

Bacillithiol

  • Molecular FormulaC13H22N2O10S
  • Average mass398.386 Da
  • Monoisotopic mass398.099518 Da
  • ChemSpider ID24604693

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2S)-2-{[2-(L-Cysteinylamino)-2-deoxy-α-D-glucopyranosyl]oxy}succinic acid [ACD/IUPAC Name]
(2S)-2-{[2-(L-Cysteinylamino)-2-desoxy-α-D-glucopyranosyl]oxy}bernsteinsäure [German] [ACD/IUPAC Name]
Acide (2S)-2-{[2-(L-cystéinylamino)-2-désoxy-α-D-glucopyranosyl]oxy}succinique [French] [ACD/IUPAC Name]
Bacillithiol [Wiki]
Butanedioic acid, 2-[[2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-2-deoxy-α-D-glucopyranosyl]oxy]-, (2S)- [ACD/Index Name]
(2S)-2-{[2-(L-cysteinylamino)-2-deoxy-α-D-glucopyranosyl]oxy}butanedioic acid
BSH
Cys-GlcN-mal

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

Density: 1.6±0.1 g/cm3
Boiling Point: 765.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.2±6.0 kJ/mol
Flash Point: 416.9±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 86.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.56
ACD/LogD (pH 5.5): -4.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 248 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 92.8±5.0 dyne/cm
Molar Volume: 244.6±5.0 cm3

Click to predict properties on the Chemicalize site


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