1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylideneamino] sulfate

2.1.2 InChI

InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1

2.1.3 InChI Key

PLYQBXHVYUJNQB-IIPHORNXSA-M

2.1.4 Canonical SMILES

C=CCCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O

2.1.5 Isomeric SMILES

C=CCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Gluconapin(1-)

2. Chebi:5411

3. N-(sulfonatooxy)-4-pentenimidothioic Acid Beta-d-glucopyranosyl Ester

4. [(z)-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylideneamino] Sulfate

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₈NO₉S₂-
Molecular Weight	372.4 g/mol
XLogP3	-0.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	372.04229850 g/mol
Monoisotopic Mass	372.04229850 g/mol
Topological Polar Surface Area	203 Å²
Heavy Atom Count	23
Formal Charge	-1
Complexity	505
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Gluconapin

Gluconapin

ACCESS ALL DATA

Browse all information

CHEMISTRY

Discover Molecule Insights

REF. STANDARDS & IMPURITIES

3 Others

Filters