1 2D Structure

2D Structure

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] 5-methylsulfanyl-N-sulfooxypentanimidothioate

2.1.2 InChI

InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1

2.1.3 InChI Key

GKUMMDFLKGFCKH-URYVQPGZSA-N

2.1.4 Canonical SMILES

CSCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O

2.1.5 Isomeric SMILES

CSCCCCC(=NOS(=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. 21973-56-8

2. [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfanyl-n-sulfooxypentanimidothioate

3. N2xe2b8fyy

4. 4-methylthiobutyl Glucosinolate

5. Unii-n2xe2b8fyy

6. Ccris 9054

7. Dtxsid50944561

8. Einecs 244-689-8

9. Mfcd00049366

10. C08409

11. 1-s-[5-(methylsulfanyl)-n-(sulfooxy)pentanimidoyl]-1-thiohexopyranose

12. 1-thio-beta-d-glucopyranose 1-(5-(methylthio)-n-(sulphooxy)valerimidate)

13. [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 5-methylsulfanyl-n-sulfooxy-pentanimidothioate

14. 5-(methylthio)-n-sulfoxy-thiovalerimidic Acid [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] Ester

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₃NO₉S₃
Molecular Weight	421.5 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Exact Mass	421.05349483 g/mol
Monoisotopic Mass	421.05349483 g/mol
Topological Polar Surface Area	225 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	524
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

Glucoerucin

Glucoerucin

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