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] (1E)-3-phenyl-N-sulfooxypropanimidothioate

2.1.2 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

2.1.3 InChI Key

CKIJIGYDFNXSET-MFIRQCQASA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)CC/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 1-s-((1e)-3-phenyl-n-(sulfooxy)propanimidoyl)-1-thio-beta-d-glucopyranose

2. 2-phenylethyl Glucosinolate

3. Gluconasturtiin

4. Phenethylglucosinolate

2.2.2 Depositor-Supplied Synonyms

1. Gluconasturtiin

2. 499-30-9

3. Schembl887122

4. 499-30-9 (non-salt)

2.3 Create Date

2006-10-04

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₁NO₉S₂
Molecular Weight	423.5 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	423.06577359 g/mol
Monoisotopic Mass	423.06577359 g/mol
Topological Polar Surface Area	200 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	589
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

Gluconasturtiin

Gluconasturtiin

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