Potassium Myronate, Glucosinolate
PubChem CID: 23712637
Connections displayed (default: 10).
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| Compound Synonyms | Sinigrin, 3952-98-5, (-)-Sinigrin, Potassium Myronate, Glucosinolate, S0903, 64550-88-5 |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | potassium, [(Z)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate |
| Prediction Hob | 0.0 |
| Molecular Formula | C10H16KNO9S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKFAFSGJTMHRRY-AVHZNCSWSA-M |
| Fcsp3 | 0.7 |
| Logs | -0.277 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.149 |
| Compound Name | Potassium Myronate, Glucosinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.99 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.99 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 397.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10, /h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18), /q, +1/p-1/b11-6-, |
| Smiles | C=CC/C(=N/OS(=O)(=O)[O-])/SC1C(C(C(C(O1)CO)O)O)O.[K+] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients