Diacerein

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Systematic / IUPAC Name: 4,5-Diacetoxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylic acid

ID: Reference5872

Other Names: 1,8-Diacetoxy-3-carboxyanthraquinone;
4,5-Diacetylrhein;
Diacerhein;
Diacerin;
Diacetylrhein ; more

Formula: C19H12O8

Class: Endogenous Metabolites

Spectral Data

Diacerein 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 Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 232
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/1/2016 8:33:10 AM
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Identificators

InChI InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)
InChI Key TYNLGDBUJLVSMA-UHFFFAOYSA-N
Canonical SMILES CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)OC(=O)C
CAS 13739021
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Other Names 1,8-Diacetoxy-3-carboxyanthraquinone;
4,5-Diacetylrhein;
Diacerhein;
Diacerin;
Diacetylrhein;
Fisiodar;
1,8-Diacetoxyanthraquinone-3-carboxylic acid;
2-Anthracenecarboxylic acid, 4,5-bis(acetyloxy)-9,10-dihydro-9,10-dioxo-;
2-Anthroic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo-, diacetate;
4,5-Bis(acetyloxy)-9,10-dihydro-9,10-dioxo-2-anthracenecarboxylic acid;
4,5-Bis(acetyloxy)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid;
4,5-Diacetoxy-9,10-diketo-anthracene-2-carboxylic acid;
4,5-Diacetoxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid;
4,5-Diacetoxy-9,10-dioxo-anthracene-2-carboxylic acid;
4,5-Diacetyloxy-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid;
4,5-Diacetyloxy-9,10-dioxo-2-anthracenecarboxylic acid;
4,5-Diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid;
9,10-Dihydro-4,5-diacetoxy-9,10-2-anthracenecarboxylic acid;
9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthroic acid diacetate;
DAR;
SF 277

In Other Databases

PubChem 26248
Wikipedia Diacerein
ChEBI CHEBI:94708
ChEMBL CHEMBL41286
ChemIDPlus 013739021
ChemSpider 24456
KEGG D07270