Sinalbin

CAS Registry Number®

20196-67-2

CAS Name

Sinalbin

Molecular Formula

C16H24NO5.C14H18NO10S2

Cite this Page

Sinalbin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=20196-67-2 (retrieved 2024-11-23) (CAS RN: 20196-67-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    101 °C

Source(s)

  • (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

Other Names and Identifiers

InChI

InChI=1S/C16H23NO5.C14H19NO10S2/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;16-6-9-11(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/h6-7,10-11H,8-9H2,1-5H3;1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t;9-,11-,12+,13-,14+/m.1/s1

InChIKey

InChIKey=NUXXPTJGCLKPIG-VDHCZMMKSA-N

SMILES

S(C(CC1=CC=C(O)C=C1)=NOS(=O)(=O)[O-])[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O.C(=CC(OCC[N+](C)(C)C)=O)C1=CC(OC)=C(O)C(OC)=C1

Canonical SMILES

O=C(OCC[N+](C)(C)C)C=CC1=CC(OC)=C(O)C(OC)=C1.O=S(=O)([O-])ON=C(SC1OC(CO)C(O)C(O)C1O)CC2=CC=C(O)C=C2

Other Names for this Substance

  • β-D-Glucopyranose, 1-thio-, 1-[4-hydroxy-N-(sulfooxy)benzeneethanimidate], ion(1-), 2-[[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-N,N,N-trimethylethanaminium
  • Sinalbin
  • Choline, salt with 1-thio-β-D-glucopyranose 1-[2-(p-hydroxyphenyl)acetohydroximate] NO-(hydrogen sulfate) (1:1), mono(4-hydroxy-3,5-dimethoxycinnamate) (ester)
  • β-D-Glucopyranose, 1-thio-, 1-[4-hydroxy-N-(sulfooxy)benzeneethanimidate], ion(1-), 2-[[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]oxy]-N,N,N-trimethylethanaminium
  • Glucopyranose, 1-thio-, 1-[2-(p-hydroxyphenyl)acetohydroximate], NO-(hydrogen sulfate) ion(1-), choline, mono(4-hydroxy-3,5-dimethoxycinnamate) ester, β-D-

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Deleted or Replaced CAS Registry Numbers

1329-63-1, 31015-69-7

CAS INSIGHTSTM
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