Molecule

glucoerucin

AlkaPlorer ID: AK003468

Synonym: 'Glucoerucin', '4-Methylthiobutylglucosinolate potassium salt', '4-Methylthiobutyl glucosinolate'

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

Structure

SMILES: CSCCCC/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/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8+/t7-,9-,10+,11-,12+/m1/s1

InChIKey: GKUMMDFLKGFCKH-KALKGZTMSA-M

Reference

PubChem CID: 9548894

SuperNatural Ⅲ: SN0108366-07

NPASS: NPC154865

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Eruca vesicaria	Eruca	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Convallaria keiskei	Convallaria	Asparagaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica oleracea	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 420.5070000000001

TPSA？: 168.93999999999997

MolLogP？: -1.1569000000000005

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
AKRT012133	CSCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>CS(=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	MNXR177959
AKRT012134	CSCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>C[S@@](=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	enzymemap_12078