5-(5,7-Dihydroxy-4-Oxo-4H-Chromen-2-Yl)-2-Hydroxyphenyl β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C21H18O12
IUPAC Name (2s,3s,4s,5r,6s)-6-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 462.360 g·mol−1
Heat of Formation -1863.4 ± 16.7 kJ·mol−1
Dipole Moment 4.04 ± 1.08 D
Volume 486.04 Å 3
Surface Area 407.55 Å 2
HOMO Energy -9.48 ± 0.55 eV
LUMO Energy -1.25 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[5-(5,7-dihydroxy-4-oxo-2-chromenyl)-2-hydroxyphenoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenoxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChIKey JDOFZOKGCYYUER-ZFORQUDYSA-N
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