gluconasturtiin(1-)
AlkaPlorer ID: AK021263
Synonym: 'phenethylglucosinolate', 'Gluconasturtiin', '2-Phenylethylglucosinolate', '2-Phenylethylglucosinolate potassium salt', 'gluconasturtiin', '2-phenylethylglucosinolate', '2-Phenylethyl glucosinolate'
IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-phenyl-N-sulfooxypropanimidothioate
Structure
SMILES: O=S(=O)(O)O/N=C(\CCC1=CC=CC=C1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI: InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1
InChIKey: CKIJIGYDFNXSET-MFIRQCQASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Brassica nigra | Brassica | Brassicaceae | Brassicales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 423.4650000000001
TPSA？: 166.11
MolLogP？: -0.7147999999999997
Number of H-Donors: 5
Number of H-Acceptors: 10
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|