Neoglucobrassicin anion
PubChem CID: 20843321
Connections displayed (default: 10).
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| Compound Synonyms | neoglucobrassicin anion, neoglucobrassicin(1-), [(Z)-[2-(1-methoxyindol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate, CHEBI:64965, 1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose |
|---|---|
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(Z)-[2-(1-methoxyindol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C17H21N2O10S2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKKMITFKYRCCOL-JMZFCNQTSA-M |
| Fcsp3 | 0.4705882352941176 |
| Logs | -1.136 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.553 |
| Compound Name | Neoglucobrassicin anion |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 477.064 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 477.064 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 477.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6573953096774203 |
| Inchi | InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13-/t12-,14-,15+,16-,17+/m1/s1 |
| Smiles | CON1C=C(C2=CC=CC=C21)C/C(=N/OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sisymbrium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients