Name: 4-Demethylsimmondsin-2'-Ferulate (P)
Brand: ChromaDex
SKU: ASB-00004377-005

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Product Overview

Product Code

ASB-00004377-005

CAS Number

162290-39-3

Product Format

Neat

Molecular Formula

C25 H31 N O12

Molecular Weight

537.51

Product Categories

Additional phytochemical reference materials, ChromaDex

Documentation

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Product Information

Analyte Name

4-Demethylsimmondsin-2'-ferulate

CAS Number

162290-39-3

Molecular Formula

C25 H31 N O12

Molecular Weight

537.51

Accurate Mass

537.1846

SMILES

CO[C@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c3ccc(O)c(OC)c3)\C(=C/C#N)\[C@H](O)[C@H]1O

InChI

InChI=1S/C25H31NO12/c1-34-16-9-12(3-5-14(16)28)4-6-19(29)38-24-23(33)22(32)18(11-27)37-25(24)36-15-10-17(35-2)21(31)20(30)13(15)7-8-26/h3-7,9,15,17-18,20-25,27-28,30-33H,10-11H2,1-2H3/b6-4+,13-7+/t15-,17+,18-,20+,21+,22-,23+,24-,25-/m1/s1

IUPAC

[(2R,3R,4S,5S,6R)-2-[(1R,2Z,3S,4R,5S)-2-(cyanomethylene)-3,4-dihydroxy-5-methoxy-cyclohexoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

Storage Temperature

+20°C

Shipping Temperature

Room Temperature

Country of Origin

UNITED STATES

Product Format

Neat

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