Molecule

glucoiberin

AlkaPlorer ID: AK021058

Synonym: '3-(Methylsulfinyl)propylglucosinolate potassium salt', '3-methylsulfinylpropylglucosinolate', '3-Methylsulfinylpropyl glucosinolate', 'beta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)', 'Glucoiberin'

IUPAC Name: [(Z)-[4-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate

Structure

SMILES: CS(=O)CCC/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI: InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1

InChIKey: PHYYADMVYQURSX-WWFIZPDBSA-M

Reference

The isolation and purification of indole glucosinolates from brassica species

PubChem CID: 9548621

LOTUS: LTS0274245

NPASS: NPC186904

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Armoracia rusticana	Armoracia	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Croton tiglium	Croton	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Gardenia jasminoides	Gardenia	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica oleracea	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Iberis amara	Iberis	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 422.4790000000001

TPSA？: 186.01

MolLogP？: -2.531499999999997

Number of H-Donors: 4

Number of H-Acceptors: 12

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT012018	CS(=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>CS(=O)CCC/C(S)=N\OS(=O)(=O)O	enzymemap_59522
AKRT012019	CS(=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	enzymemap_59522
AKRT012119	CSCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>CS(=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	MNXR176751