Schizotenuin A

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Systematic / IUPAC Name: (2R)-2-[(E)-3-[3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

ID: Reference8129

Other Names: 3-Benzofurancarboxylic acid, 5-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-, 3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester;
(2R)-2-({(2E)-3-[3-{[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid

Formula: C36H28O16

Spectral Data

Schizotenuin 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 155
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 8/2/2018 1:16:24 PM
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Identificators

InChI InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1
InChI Key KROVXXIIXUFKOO-NGJWAYPNSA-N
Canonical SMILES C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C3C(=C2)C(=C(O3)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O)O
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Other Names 3-Benzofurancarboxylic acid, 5-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-, 3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester;
(2R)-2-({(2E)-3-[3-{[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid

In Other Databases

ChemSpider 29814551
PubChem 46224244