Molecule

glucoiberverin(1-)

AlkaPlorer ID: AK021024

Synonym: 'Glucoiberverin', '3-methylthiopropylglucosinolate', '3-(Methylthio)propyl glucosinolate', '3-Methylthiopropyl glucosinolate', 'glucoiberverin'

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

Structure

SMILES: CSCCC/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/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1

InChIKey: ZCZCVJVUJGULMO-IIPHORNXSA-M

Reference

Glucosinolates in cauliflower as biochemical markers for resistance against downy mildew

PubChem CID: 20843347

LOTUS: LTS0037639

SuperNatural Ⅲ: SN0467077-05

NPASS: NPC226107

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Eruca vesicaria	Eruca	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Persicaria tinctoria	Persicaria	Polygonaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Euphorbia maculata	Euphorbia	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Euphorbia humifusa	Euphorbia	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 406.4800000000001

TPSA？: 168.93999999999997

MolLogP？: -1.547

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
AKRT012115	CSCCC/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>CSCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	RXN-2209
AKRT012116	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	RXN-2221