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Also known as: Glucoiberin, 554-88-1, [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1e)-4-methylsulfinyl-n-sulfooxybutanimidothioate, 46v6r5sr5v, 3-(methylsulfinyl)propyl glucosinolate, Glucoiberin(rg)

Molecular Formula

C₁₁H₂₁NO₁₀S₃

Molecular Weight

423.5 g/mol

InChI Key

PHYYADMVYQURSX-WWFIZPDBSA-N

[(E)-(4-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxysulfonic acid is a natural product found in Brassica incana, Brassica rapa, and other organisms with data available.

1 2D Structure

Glucoiberin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1

2.1.3 InChI Key

PHYYADMVYQURSX-WWFIZPDBSA-N

2.1.4 Canonical SMILES

CS(=O)CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O

2.1.5 Isomeric SMILES

CS(=O)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 MeSH Synonyms

1. Glucoiberin

2.2.2 Depositor-Supplied Synonyms

1. Glucoiberin

2. 554-88-1

3. [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1e)-4-methylsulfinyl-n-sulfooxybutanimidothioate

4. 46v6r5sr5v

5. 3-(methylsulfinyl)propyl Glucosinolate

6. Glucoiberin(rg)

7. Glucoiberin , Hplc Grade

8. Unii-46v6r5sr5v

9. 3-(methylsulfinyl)propylglucosinolate

10. Mfcd09752807

2.3 Create Date

2006-10-04

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₂₁NO₁₀S₃
Molecular Weight	423.5 g/mol
XLogP3	-2.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	9
Exact Mass	423.03275939 g/mol
Monoisotopic Mass	423.03275939 g/mol
Topological Polar Surface Area	236 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	577
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1