Glucolesquerellin
PubChem CID: 46173875
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| Compound Synonyms | Glucolesquerellin, 6-Methylthiohexyl glucosinolate, DTXSID10904964, 74542-17-9, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) 7-methylsulfanyl-N-sulfooxyheptanimidothioate, ((e)-(7-Methylsulfanyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulfanylheptylidene)amino) sulfuric acid, ((e)-(7-Methylsulphanyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulphanylheptylidene)amino) sulphate, ((e)-(7-Methylsulphanyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulphanylheptylidene)amino) sulphuric acid, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-methylsulfanyl-N-sulfooxyheptanimidothioate, [(e)-[7-Methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptylidene]amino] sulfuric acid, [(e)-[7-Methylsulphanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanylheptylidene]amino] sulphate, [(e)-[7-Methylsulphanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanylheptylidene]amino] sulphuric acid, CHEBI:80987, DTXCID601334088, Glucolesquerellin (6-Methylthiohexyl-GS), NS00094484, C17250, Q27154956 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| 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] 7-methylsulfanyl-N-sulfooxyheptanimidothioate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C14H27NO9S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAKICGFSIJSCSF-LPUQOGTASA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -1.295 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.171 |
| Compound Name | Glucolesquerellin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 449.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 449.085 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 449.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.081027800000001 |
| Inchi | InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1 |
| Smiles | CSCCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients