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] (E,1E)-5-methylsulfinyl-N-sulfooxypent-4-enimidothioate

2.1.2 InChI

InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+/t7-,9-,10+,11-,12+,25?/m1/s1

2.1.3 InChI Key

ZFLXCZJBYSPSKU-CRHREIPCSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

CS(=O)/C=C/CC/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. 4-methylsulfinyl-3-butenyl Gl

2. Glucoraphenin

2.2.2 Depositor-Supplied Synonyms

1. Glucoraphenin

2. 28463-24-3

3. Glucoraphenin Potassium Salt

4. Glucoraphasatin Sulfoxide

5. Beta-d-glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-n-(sulfooxy)-4- Pentenimidate)

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

2.3 Create Date

2007-02-12

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₁NO₁₀S₃
Molecular Weight	435.5 g/mol
XLogP3	-2
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	9
Exact Mass	435.03275939 g/mol
Monoisotopic Mass	435.03275939 g/mol
Topological Polar Surface Area	236 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	632
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Glucoraphenin

Glucoraphenin

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