glucobrassicin
AlkaPlorer ID: AK009445
Synonym: 'indol-3-ylmethylglucosinolate', 'Glucobrassicine', '3-Indolylmethylglucosinolate potassium salt', '3-Indolylmethylglucosinolate', '3-Indolylmethyl glucosinolate', '3-IMG', 'Glucobrassicin', 'Indolylmethyl glucosinolate'
IUPAC Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
Structure
SMILES: O=S(=O)(O)O/N=C(/CC1=CNC2=CC=CC=C12)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m0/s1
InChIKey: DNDNWOWHUWNBCK-NHYPOPJJSA-N
Reference
Novel indole-type glucosinolates from woad (Isatis tinctoria L.)
PubChem CID: 163187319
LOTUS: LTS0194933
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Isatis tinctoria | Isatis | Brassicaceae | Brassicales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 448.47500000000014
TPSA？: 181.9
MolLogP？: -0.6235999999999999
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|