4-Hydroxy-3-indolylmethylglucosinolate
PubChem CID: 9576741
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| Compound Synonyms | 4-Ohimg, 4-Hydroxyglucobrassicin, 4-Hydroxy-3-indolylmethylglucosinate, 83327-20-2, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate, 1-Thio-beta-D-glucopyranose 1-(4-hydroxy-N-(sulfooxy)-1H-indole-3-ethanimidate), 4-Hydroxy-3-indolylmethylglucosinolate, beta-D-Glucopyranose, 1-thio-, 1-(4-hydroxy-N-(sulfooxy)-1H-indole-3-ethanimidate), ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1Z)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate, CHEBI:1865, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl) 2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxy-ethanimidothioate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxy-ethanimidothioate, 1-S-[2-(4-hydroxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose, (((2-(4-Hydroxy-1H-indol-3-yl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)ethylidene)amino)oxy)sulfonic acid |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Is Pains | False |
| Molecular Formula | C16H20N2O10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSMYCLLHRFFFLG-WVGMDVCISA-N |
| Fcsp3 | 0.4375 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 4-Hydroxy-3-indolylmethylglucosinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.056 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 464.056 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2025388000000006 |
| Inchi | InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11-/t10-,13-,14+,15-,16+/m1/s1 |
| Smiles | C1=CC2=C(C(=C1)O)C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| 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