[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 6-methylsulfanyl-N-sulfooxy-hexanimidothioate
PubChem CID: 656525
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| Compound Synonyms | 5-Methylthiopentyl glucosinolate, DTXSID50952085, Glucoberteroin (5-Methylthiopentyl-GS), NS00094474, C08401, 1-S-[6-(Methylsulfanyl)-N-(sulfooxy)hexanimidoyl]-1-thiohexopyranose, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 6-methylsulfanyl-N-sulfooxy-hexanimidothioate, {[6-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene]amino}oxysulfonic acid, 6-(methylthio)-N-sulfoxy-hexanimidothioic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Description | 5-methylthiopentylglucosinolate is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 5-methylthiopentylglucosinolate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 5-methylthiopentylglucosinolate can be found in a number of food items such as kale, garden cress, oxheart cabbage, and coconut, which makes 5-methylthiopentylglucosinolate a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 6-methylsulfanyl-N-sulfooxyhexanimidothioate |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | -0.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C13H25NO9S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEFPHTVXBPLRLX-ZMHPAJMFSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -1.075 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.537 |
| Synonyms | Glucoberteroin, 5-Methylthiopentyl glucosinolate, 5-Methylthiopentyl glucosinolic acid, 5-Methylthiopentylglucosinolic acid |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 6-methylsulfanyl-N-sulfooxy-hexanimidothioate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 435.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 435.069 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 435.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -1.7135604000000009 |
| Inchi | InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/t8-,10-,11+,12-,13+/m1/s1 |
| Smiles | CSCCCCCC(=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 |
| Taxonomy Direct Parent | Alkylglucosinolates |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all