(3R,4S,5R)-4,5-Dihydroxy-3-(Phosphonooxy)-1-Cyclohexene-1-Carboxylic Acid

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Properties Simple | Detailed

Formula C7H11O8P
IUPAC Name (3r,4s,5r)-4,5-dihydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
Molecular Mass 254.131 g·mol−1
Heat of Formation -1741.4 ± 16.7 kJ·mol−1
Dipole Moment 1.70 ± 1.08 D
Volume 255.19 Å 3
Surface Area 236.88 Å 2
HOMO Energy -10.05 ± 0.55 eV
LUMO Energy -0.63 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4s,5r)-4,5-dihydroxy-3-phosphonooxy-1-cyclohexenecarboxylic acid
  • (3r,4s,5r)-4,5-dihydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
  • (3r,4s,5r)-4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
  • 1-cyclohexene-1-carboxylic acid, 4,5-dihydroxy-3-(phosphonooxy)-, (3r,4s,5r)-
  • 1-cyclohexene-1-carboxylic acid, 4,5-dihydroxy-3-(phosphonooxy)-, (3r-(3alpha,4alpha,5beta))-
  • 3-phosphoshikimic acid
  • rel-(3r,4s,5r)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
  • s3p
  • shikimate 3-phosphate
  • shikimate 5-phosphate
  • shikimic acid-3-phosphate
CAS Number(s)
  • 114489-69-9
  • 63959-45-5
InChIKey QYOJSKGCWNAKGW-PBXRRBTRSA-N
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