(2S)-2-Hydroxybut-3-enylglucosinolate
PubChem CID: 9576649
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| Compound Synonyms | Epiprogoitrin, 2(S)-Hydroxy-3-butenylglucosinolate, epi-Progoitrin, 19237-18-4, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate, (2S)-2-Hydroxybut-3-enylglucosinolate, AI3-52767, 1-Thio-beta-D-glucopyranose 1-((3S)-3-hydroxy-N-(sulfooxy)-4-pentenimidate), beta-D-Glucopyranose, 1-thio-, 1-((3S)-3-hydroxy-N-(sulfooxy)-4-pentenimidate), beta-D-Glucopyranose, 1-thio-, 1-(3-hydroxy-N-(sulfooxy)-4-pentenimidate), (S)-, Glucopyranose, 1-thio-, 1-((S)-3-hydroxy-4-pentenohydroximate) NO-(hydrogen sulfate), beta-D-, UNII-68D6LTC940, Q63409820 |
|---|---|
| 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 | 6.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C11H19NO10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYHSVHWQEVDFQT-QSKOKFRPSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -0.078 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.587 |
| Compound Name | (2S)-2-Hydroxybut-3-enylglucosinolate |
| 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)/b12-7+/t5-,6-,8-,9+,10-,11+/m1/s1 |
| Smiles | C=C[C@H](C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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