Desulphosinigrin
PubChem CID: 9601716
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| Compound Synonyms | Desulphosinigrin, NMXWTQFCMCVSFH-IZZDOVSWSA-N, 1-S-[(1E)-N-Hydroxy-3-butenimidoyl]-1-thiohexopyranose # |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxybut-3-enimidothioate |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C10H17NO6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMXWTQFCMCVSFH-IZZDOVSWSA-N |
| Fcsp3 | 0.7 |
| Logs | -0.517 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.695 |
| Compound Name | Desulphosinigrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 279.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.078 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 279.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.4353468 |
| Inchi | InChI=1S/C10H17NO6S/c1-2-3-6(11-16)18-10-9(15)8(14)7(13)5(4-12)17-10/h2,5,7-10,12-16H,1,3-4H2/b11-6+ |
| Smiles | C=CC/C(=N\O)/SC1C(C(C(C(O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all