7-Methylthioheptyl glucosinolate
PubChem CID: 46173876
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| Compound Synonyms | 7-methylthioheptyl glucosinolate, (((Z)-(8-(methylsulfanyl)-1-(((2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulfanyl)octylidene)amino)oxy)sulfonate, (((Z)-(8-(methylsulphanyl)-1-(((2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulphanyl)octylidene)amino)oxy)sulphonate, (((Z)-(8-(methylsulphanyl)-1-(((2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulphanyl)octylidene)amino)oxy)sulphonic acid, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) 8-methylsulfanyl-N-sulfooxyoctanimidothioate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-methylsulfanyl-N-sulfooxyoctanimidothioate, {[(Z)-[8-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}octylidene]amino]oxy}sulfonate, {[(Z)-[8-(methylsulphanyl)-1-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}octylidene]amino]oxy}sulphonate, {[(Z)-[8-(methylsulphanyl)-1-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}octylidene]amino]oxy}sulphonic acid, CHEBI:80988, C17252, Q27154957, 80667-67-0 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| 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] 8-methylsulfanyl-N-sulfooxyoctanimidothioate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C15H29NO9S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJHVRBSHKTUXLG-LFHLZQBKSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.459 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.176 |
| Compound Name | 7-Methylthioheptyl glucosinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 463.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 463.1 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 463.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4421952000000005 |
| Inchi | InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1 |
| Smiles | CSCCCCCCCC(=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