Gluconapin(1-)
PubChem CID: 20843338
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| Compound Synonyms | gluconapin(1-), CHEBI:5411, 1-S-[(1Z)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose, [(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylideneamino] sulfate, 1-S-((1Z)-N-(sulfonatooxy)pent-4-enimidoyl)-1-thio-beta-D-glucopyranose |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | PLYQBXHVYUJNQB-IIPHORNXSA-M |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | Gluconapin(1-) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.042 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 372.042 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 372.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylideneamino] sulfate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -1.1357614000000005 |
| Inchi | InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 |
| Smiles | C=CCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Xlogp | -0.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C11H18NO9S2- |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients