[(E)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
PubChem CID: 9601114
Connections displayed (default: 10).
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| Topological Polar Surface Area | 223.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C14H18NO10S2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWBNBPSEKLOHJU-BXLHIMNRSA-M |
| Fcsp3 | 0.5 |
| Logs | -0.486 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.161 |
| Compound Name | [(E)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.037 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 424.037 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8148042444444454 |
| Inchi | InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10+/t9-,11-,12+,13-,14+/m1/s1 |
| Smiles | C1=CC(=CC=C1C/C(=N\OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients