Sulfoglucobrassicin
PubChem CID: 6828857
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| Compound Synonyms | sulfoglucobrassicin, 3-[(2E)-2-sulfooxyimino-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-ethyl]indole-1-sulfonic acid |
|---|---|
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(2E)-2-sulfooxyimino-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]indole-1-sulfonic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C16H20N2O12S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZFQZINWXSEVSO-SFQUDFHCSA-N |
| Fcsp3 | 0.4375 |
| Logs | -0.157 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.844 |
| Compound Name | Sulfoglucobrassicin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.018 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.018 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 528.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1859599818181827 |
| 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)/b17-12+ |
| Smiles | C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)C/C(=N\OS(=O)(=O)O)/SC3C(C(C(C(O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients