3-Hydroxybenzo[Pqr]Tetraphen-6-Yl β-D-Glucopyranosiduronic Acid

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Formula C26H20O8
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-oxido-8,9-dihydro-2h-benzo[a]pyrene-2,8,9-triid-6-yl)oxy]tetrahydropyran-2-carboxylate
Molecular Mass 460.432 g·mol−1
Heat of Formation -310.5 ± 16.7 kJ·mol−1
Dipole Moment 2.78 ± 1.08 D
Volume 470.32 Å 3
Surface Area 379.47 Å 2
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxybenzo[b]pyren-6-yl)oxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxybenzo[b]pyren-6-yl)oxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-hydroxybenzo[b]pyren-6-yl)oxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-hydroxy-6-benzo[b]pyrenyl)oxy]-2-tetrahydropyrancarboxylic acid
  • benzo(a)pyrene-3,6-quinol glucuronide
  • benzo(a)pyrene-3,6-quinol monoglucuronide
  • beta-d-glucopyranosiduronic acid, 3(or 6)-hydroxybenzo(a)pyren-6(or 3)-yl
  • bp-3,6-quinol-gl
CAS Number(s)
  • 97387-24-1
InChIKey XZAGDEZGFQNXIS-SNYRDRRFSA-N
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