1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate

2.1.2 InChI

InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)

2.1.3 InChI Key

WWBNBPSEKLOHJU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Sinapine P-hydroxybenzylglucosinolate

2.2.2 Depositor-Supplied Synonyms

1. [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-n-sulfooxyethanimidothioate

2. P-hydroxybenzyl Glucosinolate

3. 19253-84-0

4. Dtxsid90871983

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

6. 1-s-[2-(4-hydroxyphenyl)-n-(sulfooxy)ethanimidoyl]-1-thiohexopyranose

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₉NO₁₀S₂
Molecular Weight	425.4 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Exact Mass	425.04503815 g/mol
Monoisotopic Mass	425.04503815 g/mol
Topological Polar Surface Area	220 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	602
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

AC1L99WB