[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
PubChem CID: 6828856
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Neoglucobrassicin, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate, 5187-84-8 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Description | Widespread in Brassica subspecies and found in the Cruciferae, Tovariaceae, Capparidaceae and Resedaceae |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C17H22N2O10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKKMITFKYRCCOL-QGOAFFKASA-N |
| Fcsp3 | 0.4705882352941176 |
| Rotatable Bond Count | 8.0 |
| Synonyms | 1-Methoxy-3-indolylmethyl glucosinolate, 1-Methoxy-3-indolylmethylglucosinolate, 1-methoxyindol-3-ylmethylglucosinolate, MIMG, N-Methoxyglucobrassicin, Neoglucobrassicin |
| Compound Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.072 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 478.072 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.66364490967742 |
| Inchi | InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13+ |
| Smiles | CON1C=C(C2=CC=CC=C21)C/C(=N\OS(=O)(=O)O)/SC3C(C(C(C(O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lepidium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:fooddb_chem_all