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(1S,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol

PubChem CID: 12310249

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Compound Synonyms (+)-(7S,8S)-guaiacylglycerol, (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol, CHEMBL3608840, CHEBI:67646, AKOS040762430, Q27136117
Topological Polar Surface Area 90.2
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 15.0
Isotope Atom Count 0.0
Molecular Complexity 187.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol
Prediction Hob 1.0
Xlogp -0.6
Molecular Formula C10H14O5
Prediction Swissadme 0.0
Inchi Key LSKFUSLVUZISST-WPRPVWTQSA-N
Fcsp3 0.4
Logs -0.376
Rotatable Bond Count 4.0
Logd 0.128
Compound Name (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol
Prediction Hob Swissadme 0.0
Exact Mass 214.084
Formal Charge 0.0
Monoisotopic Mass 214.084
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 214.21
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -0.3118453999999999
Inchi InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10-/m0/s1
Smiles COC1=C(C=CC(=C1)[C@@H]([C@H](CO)O)O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Bistorta Affinis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Fissistigma Balansae (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Ilex Affinis (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Melodinus Balansae (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Miliusa Andamanica (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Miliusa Balansae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Miliusa Sinensis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Miliusa Velutina (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Nicotiana Affinis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Oldenlandia Affinis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Stachys Affinis (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Trigonella Balansae (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Vicia Balansae (Plant) Rel Props:Reference:
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