Shikimic acid (Shikimate)
PubChem CID: 49867941
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| Compound Synonyms | Shikimic acid (Shikimate), Bracken fern toxic component, CHEMBL3348832, SCHEMBL13577074, s2356, AKOS022168216, CCG-266383, NCGC00346598-01, SW219961-1, BRD-A92096630-001-02-8 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., P0DTD1 |
| Iupac Name | (5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.7 |
| Molecular Formula | C7H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXOHGGNKMLTUBP-INWUZDNDSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.307 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.129 |
| Compound Name | Shikimic acid (Shikimate) |
| 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)/t4?,5-,6?/m1/s1 |
| Smiles | C1[C@H](C(C(C=C1C(=O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rosa Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all