Benzylglucosinolate (potassium)
PubChem CID: 74088024
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| Compound Synonyms | Glucotropaeolin Potassium Salt, 5115-71-9, Benzylglucosinolate (potassium), GLUCOTROPAEOLIN POTASSIUM, potassium (2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino sulfate |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | potassium, [[2-phenyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate |
| Prediction Hob | 1.0 |
| Molecular Formula | C14H18KNO9S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYCWNAZWHVREMO-UHFFFAOYSA-M |
| Fcsp3 | 0.5 |
| Logs | -0.498 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.753 |
| Compound Name | Benzylglucosinolate (potassium) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 447.006 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 447.006 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 447.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C14H19NO9S2.K/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8, /h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22), /q, +1/p-1 |
| Smiles | C1=CC=C(C=C1)CC(=NOS(=O)(=O)[O-])SC2C(C(C(C(O2)CO)O)O)O.[K+] |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients