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1,3,4-Trihydroxy-5-methylcyclohexane-1-carboxylic acid

PubChem CID: 53399197

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Compound Synonyms SCHEMBL1755354
Topological Polar Surface Area 98.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 13.0
Isotope Atom Count 0.0
Molecular Complexity 217.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylic acid
Nih Violation False
Prediction Hob 1.0
Xlogp -1.0
Is Pains False
Molecular Formula C8H14O5
Prediction Swissadme 0.0
Inchi Key NMVUNDOHFYILSF-UHFFFAOYSA-N
Fcsp3 0.875
Rotatable Bond Count 1.0
Compound Name 1,3,4-Trihydroxy-5-methylcyclohexane-1-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 190.084
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 190.084
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 190.19
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -0.3484089999999997
Inchi InChI=1S/C8H14O5/c1-4-2-8(13,7(11)12)3-5(9)6(4)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)
Smiles CC1CC(CC(C1O)O)(C(=O)O)O
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Carlina Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cryptotaenia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Erycibe Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Mimosa Pudica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Sargentodoxa Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Saussurea Superba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Trillium Tschonoskii (Plant) Rel Props:Source_db:cmaup_ingredients
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