Glucotropaeolin
PubChem CID: 6537197
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| Compound Synonyms | Glucotropaeolin, Glucotropeolin, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate, 499-26-3, Benzyl glucosinolate, CHEMBL3140313, CHEBI:17127, DTXSID10964467, Q63399038, 1-S-[(1Z)-2-phenyl-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C14H19NO9S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQGLQYQXUKHWPX-RFEZBLSLSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.566 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.094 |
| Compound Name | Glucotropaeolin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 409.05 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.05 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 409.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9424352307692312 |
| Inchi | InChI=1S/C14H19NO9S2/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)/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 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all