[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-N-sulfooxypent-4-enimidothioate
PubChem CID: 4480096
Connections displayed (default: 10).
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| Compound Synonyms | Epiprogoitrin, Progoitrin, 19237-18-4, AAA58595, UAA23718 |
|---|---|
| Topological Polar Surface Area | 220.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-N-sulfooxypent-4-enimidothioate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C11H19NO10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYHSVHWQEVDFQT-UHFFFAOYSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | 0.038 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.375 |
| Compound Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-N-sulfooxypent-4-enimidothioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 389.045 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.045 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 389.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.5419048000000006 |
| Inchi | InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20) |
| Smiles | C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O |
| Nring | 1.0 |
| 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