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(1S)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-hydroxyethanesulfonic acid

PubChem CID: 162865576

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Topological Polar Surface Area 218.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 775.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (1S)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-hydroxyethanesulfonic acid
Prediction Hob 0.0
Xlogp -2.3
Molecular Formula C17H26O13S
Prediction Swissadme 0.0
Inchi Key FSKGYHNMYQCLEZ-RJFLBQOQSA-N
Fcsp3 0.7058823529411765
Logs -0.204
Rotatable Bond Count 9.0
Logd -0.544
Compound Name (1S)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-hydroxyethanesulfonic acid
Prediction Hob Swissadme 0.0
Exact Mass 470.109
Formal Charge 0.0
Monoisotopic Mass 470.109
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 470.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -0.694883800000001
Inchi InChI=1S/C17H26O13S/c1-3-7-8(4-11(19)31(24,25)26)9(15(23)27-2)6-28-16(7)30-17-14(22)13(21)12(20)10(5-18)29-17/h3,6-8,10-14,16-22H,1,4-5H2,2H3,(H,24,25,26)/t7-,8+,10-,11+,12-,13+,14-,16+,17+/m1/s1
Smiles COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@@H](O)S(=O)(=O)O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
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