Molecule

glucoraphanin(1-)

AlkaPlorer ID: AK021120

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

IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate

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)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1

InChIKey: GMMLNKINDDUDCF-BYNGITTOSA-N

Reference

Plant-to-Plant Variability in Root Metabolite Profiles of 19 Arabidopsis thaliana Accessions Is Substance-Class-Dependent

PubChem CID: 6602383

LOTUS: LTS0130348

NPASS: NPC307504

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Raphanus sativus	Raphanus	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Phytolacca acinosa	Phytolacca	Phytolaccaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Phytolacca americana	Phytolacca	Phytolaccaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 437.5140000000001

TPSA？: 183.18

MolLogP？: -1.7987999999999973

Number of H-Donors: 5

Number of H-Acceptors: 11

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT012020	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>>C=CCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	RXNQT-4341
AKRT012021	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>>CS(=O)(=O)O	RXNQT-4341
AKRT012022	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>>CS(=O)CCCC/C(S)=N/OS(=O)(=O)O	RXN-18226
AKRT012023	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>>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	RXN-18226
AKRT012128	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	RXNQT-4334