L-γ-Glutamyl-S-[(9S,10S)-9-Hydroxy-7,8-Dioxo-7,8,9,10-Tetrahydrobenzo[Pqr]Tetraphen-10-Yl]-L-Cysteinylglycine

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Properties Simple | Detailed

Formula C30H27N3O9S
IUPAC Name (2s)-2-amino-5-[[(1r)-2-(carboxymethylamino)-1-[[(9s,10s)-9-hydroxy-7,8-dioxo-9,10-dihydrobenzo[a]pyren-10-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
Molecular Mass 605.615 g·mol−1
Heat of Formation -1295.5 ± 16.7 kJ·mol−1
Dipole Moment 4.41 ± 1.08 D
Volume 670.89 Å 3
Surface Area 552.95 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy -1.60 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-5-[[(1r)-2-(carboxymethylamino)-1-[[(9s,10s)-9-hydroxy-7,8-dioxo-9,10-dihydrobenzo[a]pyren-10-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
  • (2s)-2-amino-5-[[(1r)-2-(carboxymethylamino)-1-[[[(9s,10s)-9-hydroxy-7,8-diketo-9,10-dihydrobenzo[a]pyren-10-yl]thio]methyl]-2-keto-ethyl]amino]-5-keto-valeric acid
  • (2s)-2-amino-5-[[(1r)-2-(carboxymethylamino)-1-[[[(9s,10s)-9-hydroxy-7,8-dioxo-9,10-dihydrobenzo[a]pyren-10-yl]thio]methyl]-2-oxoethyl]amino]-5-oxopentanoic acid
  • (2s)-2-amino-5-[[(2r)-1-(carboxymethylamino)-3-[[(9s,10s)-9-hydroxy-7,8-dioxo-9,10-dihydrobenzo[a]pyren-10-yl]sulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
  • (2s)-2-amino-5-[[(2r)-1-(carboxymethylamino)-3-[[(9s,10s)-9-hydroxy-7,8-dioxo-9,10-dihydrobenzo[a]pyren-10-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
  • 2-amino-4-[1-(carboxymethyl-carbamoyl)-2-(9-hydroxy-7,8-dioxo-7,8,9,10-tetrahydro-benzo[def]chrysen-10-ylsulfanyl)-ethylcarbamoyl]-butyric acid
  • gbx
  • glutathione conjugate of (+)-anti-bpde
InChIKey DUWOHLGCRJLRRU-HVYZTVOGSA-N
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