Cimicifugic acid B

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

ID: Reference7840

Other Names: Butanedioic acid, 2-9[3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl]oxy}-, (2R,3S)- ;
Butanedioic acid, 2-9[3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-{[3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl]oxy}-, {S-[R*,S*(E)]}- ;
(2R,3S)-2-[(3,4-Dihydroxyphenyl)methyl]-2-hydroxy-3-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid

Formula: C21H20O11

Spectral Data

Cimicifugic acid B 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 3
No. of Spectra 2576
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 4/23/2018 11:54:29 AM
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Identificators

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

In Other Databases

ChemSpider 4952553
ChEMBL CHEMBL500586
PubChem 6449880
ChemIDPlus 205114665