Glucotropaeolin (potassium)
PubChem CID: 23698846
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| Compound Synonyms | Glucotropaeolin (potassium), Glucotropaeolin Potassium Salt, 5115-71-9, Benzylglucosinolate (potassium), 1-Thio-1-[[C(Z)]-N-(sulfooxy)benzeneethanimidate] beta-D-Glucopyranose Potassium Salt, 1454839-37-2, Glucotropaeolin, HPLC Grade, HY-N4321, MFCD00153006, CS-0032745 |
|---|---|
| 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 | 5.0 |
| Iupac Name | potassium, [(E)-[2-phenyl-1-[(2S,3R,4S,5S,6R)-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-XLUSCXMISA-M |
| Fcsp3 | 0.5 |
| Logs | -0.566 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.094 |
| Compound Name | Glucotropaeolin (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/b15-10+, /t9-,11-,12+,13-,14+, /m1./s1 |
| Smiles | C1=CC=C(C=C1)C/C(=N\OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O.[K+] |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients