Silibinin

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Systematic / IUPAC Name: (2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one

ID: Reference1417

Other Names: Flavobin;
Silibinine;
Silliver;
Silybine;
Silymarin ; more

Formula: C25H22O10

Class: Endogenous Metabolites

Spectral Data

Silibinin 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 73
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 10/18/2016 1:06:43 PM
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Identificators

InChI InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
InChI Key SEBFKMXJBCUCAI-HKTJVKLFSA-N
Canonical SMILES COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
CAS 22888706
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Other Names Flavobin;
Silibinine;
Silliver;
Silybine;
Silymarin;
3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxan-6-yl]-4-chromanone ;
4H-1-Benzopyran-4-one, 2,3-dihydro-2-[2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-, {2R-[2-α,3-β,6(2R*,3R*)]}-

In Other Databases

ChemIDPlus 022888706
ChEBI CHEBI:9144
ChemSpider 29263
PubChem 31553
KEGG D08515
Wikipedia Silibinin
ChEMBL CHEMBL431701