ChemSpider 2D Image | 8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 | C27H29N3O13S

8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1

  • Molecular FormulaC27H29N3O13S
  • Average mass635.596 Da
  • Monoisotopic mass635.142090 Da
  • ChemSpider ID4589150

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

68385-50-2 [RN]
8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1
Glycine, L-γ-glutamyl-S-[(6aS,8S,9R,9aR)-1,2,3,6a,8,9,9a,11-octahydro-9-hydroxy-4-methoxy-1,11-dioxocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-8-yl]-L-cysteinyl- [ACD/Index Name]
L-γ-Glutamyl-S-[(6aS,8S,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-8-yl]-L-cysteinylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-S-[(6aS,8S,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-8-yl]-L-cysteinylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-S-[(6aS,8S,9R,9aR)-9-hydroxy-4-méthoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromén-8-yl]-L-cystéinylglycine [French] [ACD/IUPAC Name]
8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B(1)
8,9-Dihydro-9-hydroxy-8-(S-glutathionyl)aflatoxin B1
Afb(1)-gsh
Afb1-gsh conjugate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:2505 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1083.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 166.5±3.0 kJ/mol
Flash Point: 608.9±34.3 °C
Index of Refraction: 1.695
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -4.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 275 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 95.3±5.0 dyne/cm
Molar Volume: 380.8±5.0 cm3

Click to predict properties on the Chemicalize site


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