Glucolepidiin
PubChem CID: 656547
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| Compound Synonyms | Glucolepidiin, Ethyl glucosinolate, 101144-39-2, C08413, AC1LCV6G, Glucolepidin (Ethyl-GS), DTXSID10349639, NS00094638, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] N-sulfooxypropanimidothioate |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | ZPFWVYNZDHOONR-GXHGQEQLSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | Ethyl glucosinolate |
| Heavy Atom Count | 21.0 |
| Compound Name | Glucolepidiin |
| Description | Glucolepidiin, also known as ethyl glucosinolate, is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucolepidiin is soluble (in water) and an extremely strong acidic compound (based on its pKa). Glucolepidiin can be found in garden cress, horseradish, and radish, which makes glucolepidiin a potential biomarker for the consumption of these food products. |
| Exact Mass | 347.034 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.034 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 347.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxypropanimidothioate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/t4-,6-,7+,8-,9+/m1/s1 |
| Smiles | CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Xlogp | -1.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C9H17NO9S2 |
- 1. Outgoing r'ship
FOUND_INto/from Lepidium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all