CID 20843351
PubChem CID: 20843351
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| Compound Synonyms | 1-S-[(1Z)-2-methyl-N-(sulfooxy)butanimidoyl]-1-thio-beta-D-glucopyranose, CHEBI:79329, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-methyl-N-sulfooxybutanimidothioate |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| 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] (1Z)-2-methyl-N-sulfooxybutanimidothioate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Is Pains | False |
| Molecular Formula | C11H21NO9S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUSWQPFNQXCPGB-ANPCENJRSA-N |
| Fcsp3 | 0.9090909090909092 |
| Rotatable Bond Count | 7.0 |
| Compound Name | CID 20843351 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 375.066 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 375.066 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 375.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4473102000000007 |
| Inchi | InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-10-/t5?,6-,7-,8+,9-,11+/m1/s1 |
| Smiles | CCC(C)/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients