(+)-Shikimic acid
PubChem CID: 10986763
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| Compound Synonyms | (+)-Shikimic acid, 10191-00-1, (3S,4R,5S)-3,4,5-trihydroxycyclohexene-1-carboxylic acid, SCHEMBL8943144, (3S,4R,5S)-3,4,5-Trihydroxycyclohex-1-enecarboxylic acid, (3S,4R,5S)-3,4,5-Trihydroxycyclohex-1-enecarboxylicacid |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | JXOHGGNKMLTUBP-ZLUOBGJFSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Compound Name | (+)-Shikimic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.053 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 174.15 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4R,5S)-3,4,5-trihydroxycyclohexene-1-carboxylic acid |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -0.3371927999999998 |
| 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)/t4-,5-,6-/m0/s1 |
| Smiles | C1[C@@H]([C@H]([C@H](C=C1C(=O)O)O)O)O |
| Xlogp | -1.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C7H10O5 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Selaginella Pulvinata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients