[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-N-sulfooxyhex-5-enimidothioate
PubChem CID: 91570397
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| Topological Polar Surface Area | 220.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-N-sulfooxyhex-5-enimidothioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Is Pains | False |
| Molecular Formula | C12H21NO10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEGLQSKFSKZGRO-IAYUFQOSSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 9.0 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-N-sulfooxyhex-5-enimidothioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 403.061 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 403.061 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 403.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8715722000000008 |
| Inchi | InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6?,7-,9-,10+,11-,12+/m1/s1 |
| Smiles | C=CCC(CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients