Molecule

glucoraphanin(1-)

AlkaPlorer ID: AK021124

Synonym: 'Glucoraphanin', '4-Methylsulphinylbutyl glucosinolate', '4-Methylsulfinylbutylglucosinolate potassium salt', '4-Methylsulfinylbutyl glucosinolate', 'glucoraphanin'

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

Structure

SMILES: 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

InChI: InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1

InChIKey: GMMLNKINDDUDCF-RFOBZYEESA-M

Reference

The isolation and purification of indole glucosinolates from brassica species

PubChem CID: 9548633

CAS: 21414-41-5

LOTUS: LTS0227476

NPASS: NPC63867

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Ephedra sinica	Ephedra	Ephedraceae	Ephedrales	Gnetopsida	Streptophyta	Viridiplantae	Eukaryota
Raphanus sativus	Raphanus	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Phytolacca acinosa	Phytolacca	Phytolaccaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica oleracea	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Phytolacca americana	Phytolacca	Phytolaccaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 436.50600000000014

TPSA？: 186.01

MolLogP？: -2.1413999999999973

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