(3R,4S,5R)-5-[(1S)-1-Carboxy-1-(Phosphonooxy)Ethoxy]-4-Hydroxy-3-(Phosphonooxy)-1-Cyclohexene-1-Carboxylic Acid

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Properties Simple | Detailed

Formula C10H16O14P2
IUPAC Name (3r,4s,5r)-5-[(1s)-1-carboxy-1-phosphonooxy-ethoxy]-4-hydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
Molecular Mass 422.173 g·mol−1
Heat of Formation -3249.4 ± 16.7 kJ·mol−1
Dipole Moment 6.12 ± 1.08 D
Volume 399.06 Å 3
Surface Area 323.27 Å 2
HOMO Energy -10.17 ± 0.55 eV
LUMO Energy -0.89 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4s,5r)-4-hydroxy-5-[(1s)-2-hydroxy-1-methyl-2-oxo-1-phosphonooxy-ethoxy]-3-phosphonooxy-cyclohexene-1-carboxylic acid
  • (3r,4s,5r)-4-hydroxy-5-[(1s)-2-hydroxy-1-methyl-2-oxo-1-phosphonooxyethoxy]-3-phosphonooxy-1-cyclohexenecarboxylic acid
  • (3r,4s,5r)-4-hydroxy-5-[(1s)-2-hydroxy-2-keto-1-methyl-1-phosphonooxy-ethoxy]-3-phosphonooxy-cyclohexene-1-carboxylic acid
  • (3r,4s,5r)-4-hydroxy-5-[(2s)-1-hydroxy-1-oxo-2-phosphonooxy-propan-2-yl]oxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
  • 5-(1-carboxy-1-phosphonooxy-ethoxyl)-4-hydroxy-3-phosphonooxy-cyclohex-1-enecarboxylic acid
  • 5-(1-carboxy-1-phosphonooxy-ethoxyl)-shikimate-3-phosphate
  • skp
InChIKey QUQKBSPZUVNKIF-JQCUSGDOSA-N
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