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

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Properties Simple | Detailed

Formula C27H29N3O13S
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
Molecular Mass 635.596 g·mol−1
Heat of Formation -2122.4 ± 16.7 kJ·mol−1
Dipole Moment 7.57 ± 1.08 D
Volume 703.07 Å 3
Surface Area 494.02 Å 2
HOMO Energy -9.08 ± 0.55 eV
LUMO Energy -1.47 ± eV
Point Group Symmetry C1
Synonyms
  • 8,9-dihydro-8-(s-glutathionyl)-9-hydroxyaflatoxin b(1)
  • 8,9-dihydro-8-(s-glutathionyl)-9-hydroxyaflatoxin b1
  • 8,9-dihydro-9-hydroxy-8-(s-glutathionyl)aflatoxin b1
  • afb(1)-gsh
  • afb1-gsh conjugate
  • aflatoxin b1 exo-8,9-epoxide-gsh
  • glycine, n-(n-l-gamma-glutamyl-s-(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)-
  • l-gamma-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
CAS Number(s)
  • 68385-50-2
InChIKey LYDBAPNRLUDIAS-GPQHGYBDSA-N
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