Molecule

glucobrassicin

AlkaPlorer ID: AK009443

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] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate

Structure

SMILES: O=S(=O)(O)ON=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)/t11-,13-,14+,15-,16+/m0/s1

InChIKey: DNDNWOWHUWNBCK-HVQZGBDUSA-N

Reference

Oviposition stimulants inBarbarea vulgaris forPieris rapae andP. napi oleracea: isolation, identification and differential activity

PubChem CID: 163011116

LOTUS: LTS0104874

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Barbarea vulgaris	Barbarea	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