[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-5-methylsulfinyl-N-sulfooxypent-4-enimidothioate
PubChem CID: 5281138
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| Compound Synonyms | Glucoraphenin, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-5-methylsulfinyl-N-sulfooxypent-4-enimidothioate, C08420 |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| 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] (E)-5-methylsulfinyl-N-sulfooxypent-4-enimidothioate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C12H21NO10S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFLXCZJBYSPSKU-HFUPMICZSA-N |
| Fcsp3 | 0.75 |
| Logs | -0.472 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.76 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-5-methylsulfinyl-N-sulfooxypent-4-enimidothioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 435.033 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 435.033 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 435.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -0.6860876000000007 |
| Inchi | InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8?/t7-,9-,10+,11-,12+,25?/m1/s1 |
| Smiles | CS(=O)/C=C/CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| 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 Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients