1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
PubChem CID: 9601102
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| Compound Synonyms | 1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose, sulfoglucobrassicin(1-), CHEBI:79365, [(Z)-[2-(1-Sulfoindol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate |
|---|---|
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(Z)-[2-(1-sulfoindol-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 | -1.0 |
| Molecular Formula | C16H19N2O12S3- |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZFQZINWXSEVSO-URUUWQEUSA-M |
| Fcsp3 | 0.4375 |
| Logs | -0.182 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.831 |
| Compound Name | 1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 527.01 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 527.01 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 527.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1797103818181824 |
| Inchi | InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/p-1/b17-12-/t11-,13-,14+,15-,16+/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)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 Brassica Oleracea (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 Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients