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

PubChem CID: 1094

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Compound Synonyms 3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid, 3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid, 2306-23-2, 3,4,5-Trihydroxycyclohex-1-enecarboxylic acid, 3,4,5-trihydroxycyclohexene-1-carboxylic acid, Skikimic acid, CHEBI:132329, Bracken fern toxic component, 1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, [3R-(3.alpha.,4.alpha.,5.beta.)]-, SCHEMBL43376, MLS006011822, DTXSID80859270, JXOHGGNKMLTUBP-UHFFFAOYSA-N, HMS3656I09, WLN: L6UTJ AVQ CQ DQ EQ, NSC59257, BBL015141, STK803139, AKOS003382835, AKOS016842456, AS-12993, SMR004703495, SY057997, NS00004182, EN300-138752, F14844, 3,5-Trihydroxy-1-cyclohexene-1-carboxylic acid, 1-Cyclohexene-1-carboxylic acid,4,5-trihydroxy-, 1-Cyclohexene-1-carboxylic acid,4,5-trihydroxy-, [3R-(3.alpha.,4.alpha.,5.beta.)]-, 1-Cyclohexene-1-carboxylic acid,4,5-trihydroxy-, labeled with carbon-14, (-)-
Topological Polar Surface Area 98.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 12.0
Isotope Atom Count 0.0
Molecular Complexity 222.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,4,5-trihydroxycyclohexene-1-carboxylic acid
Prediction Hob 1.0
Xlogp -1.7
Molecular Formula C7H10O5
Prediction Swissadme 0.0
Inchi Key JXOHGGNKMLTUBP-UHFFFAOYSA-N
Fcsp3 0.5714285714285714
Logs -0.307
Rotatable Bond Count 1.0
Logd -1.129
Compound Name 3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 174.053
Formal Charge 0.0
Monoisotopic Mass 174.053
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 174.15
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol 0.22985759999999983
Inchi InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)
Smiles C1C(C(C(C=C1C(=O)O)O)O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Dicranopteris Pedata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Euphorbia Pekinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Excoecaria Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Selaginella Pulvinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients
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