Molecule

Sinalbin

AlkaPlorer ID: AK000845

Synonym: '', '4-Hydroxybenzyl glucosinolate', 'p-Hydroxybenzyl glucosinolate', 'p-Hydroxybenzylglucosinolate potassium salt', 'Glucosinalbate', 'Sinalbin', 'Glucosinalbin potassium salt'

IUPAC Name: 4-[(2Z)-2-sulfooxyimino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]phenolate

Structure

SMILES: O=S(=O)(O)O/N=C(\CC1=CC=C([O-])C=C1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI: InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10+/t9-,11-,12+,13-,14+/m1/s1

InChIKey: WWBNBPSEKLOHJU-BXLHIMNRSA-M

Reference

Developmental profile of sinalbin (p-hydroxybenzyl glucosinolate) in mustard seedlings,Sinapis alba L., and its relationship to insect resistance

PubChem CID: 9601114

LOTUS: LTS0226296

NPASS: NPC313182

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Sinapis alba	Sinapis	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica juncea	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 424.4290000000001

TPSA？: 189.17

MolLogP？: -2.031299999999999

Number of H-Donors: 5

Number of H-Acceptors: 11

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi