Cimicifugic acid A

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Systematic / IUPAC Name: (2R,3S)-2-(3,4-Dihydroxybenzyl)-2-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}succinic acid

ID: Reference7679

Other Names: Butanedioic acid, 2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy}-, (2R,3S)- ;
Butanedioic acid, 2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy}-, (S-(R*,S*(E)))-

Formula: C21H20O11

Spectral Data

Cimicifugic acid A mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 4/3/2018 11:15:19 AM
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Identificators

InChI InChI=1S/C21H20O11/c1-31-16-9-11(2-6-14(16)23)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-3-5-13(22)15(24)8-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1
InChI Key LIJMMUDJSMCVDJ-ZHBFVYIWSA-N
Canonical SMILES COC1=C(C=CC(=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O
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Other Names Butanedioic acid, 2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy}-, (2R,3S)- ;
Butanedioic acid, 2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy}-, (S-(R*,S*(E)))-

In Other Databases

PubChem 6449879
ChemIDPlus 205114654
ChemSpider 4952552
ChEMBL CHEMBL517537