[[2-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropylidene]amino] sulfate
PubChem CID: 441523
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| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Description | Glucoputranjivin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucoputranjivin is soluble (in water) and an extremely strong acidic compound (based on its pKa). Glucoputranjivin can be found in a number of food items such as wasabi, white mustard, chinese mustard, and horseradish, which makes glucoputranjivin a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [[2-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropylidene]amino] sulfate |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | -0.9 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C10H18NO9S2- |
| Inchi Key | WGIQZGDVCQDPTG-GBMPTNJUSA-M |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1-Methylethyl glucosinolate, isopropyl glucosinolate, (2-Methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino sulfuric acid, (2-Methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}propylidene)amino sulphate, (2-Methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}propylidene)amino sulphuric acid, 2-Methylethylglucosinolate, Isopropylglucosinolate, Propan-2-ylglucosinolate, 2-Methylethylglucosinolic acid, Isopropylglucosinolic acid, Propan-2-ylglucosinolic acid |
| Compound Name | [[2-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropylidene]amino] sulfate |
| Kingdom | Organic compounds |
| Exact Mass | 360.042 |
| Formal Charge | -1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 360.042 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/t5-,6-,7+,8-,10+/m1/s1 |
| Smiles | CC(C)C(=NOS(=O)(=O)[O-])S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| 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 Juncea (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all