Molecule

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-sulfooxypropanimidothioate

AlkaPlorer ID: AK323226

Synonym: None

IUPAC Name: None

Structure

SMILES: [2H]C1=C([2H])C([2H])=C(CC/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C([2H])=C1[2H]

InChI: InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1/i1D,2D,3D,4D,5D

InChIKey: CKIJIGYDFNXSET-NQLAUOAESA-N

Reference

PubChem CID: 5464032

NPASS: NPC4812

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
Armoracia rusticana	Armoracia	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lepidium sativum	Lepidium	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica oleracea	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica nigra	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Iberis amara	Iberis	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 428.4955088900001

TPSA？: 166.11

MolLogP？: -0.7148000000000003

Number of H-Donors: 5

Number of H-Acceptors: 10

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi