[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-methylsulfanyl-N-sulfooxybutanimidothioate
PubChem CID: 5748606
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| Compound Synonyms | 3-Methylthiopropyl glucosinolate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-methylsulfanyl-N-sulfooxybutanimidothioate, CHEBI:79326, CHEBI:137257, 1-S-[(1Z)-4-(methylsulfanyl)-N-(sulfooxy)butanimidoyl]-1-thio-beta-D-glucopyranose |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| 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)-4-methylsulfanyl-N-sulfooxybutanimidothioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C11H21NO9S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCZCVJVUJGULMO-IIPHORNXSA-N |
| Fcsp3 | 0.9090909090909092 |
| Rotatable Bond Count | 9.0 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-methylsulfanyl-N-sulfooxybutanimidothioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 407.038 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 407.038 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 407.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2180760000000006 |
| Inchi | InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1 |
| Smiles | CSCCC/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 Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Maculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients