Agnuside

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Systematic / IUPAC Name: [(1S,4aR,5S,7aS)-5-Hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

ID: Reference8208

Other Names: [(1S,4aR,5S,7aS)-1-(β-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

Formula: C22H26O11

Spectral Data

Agnuside 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 4
No. of Spectra 3120
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 9/24/2018 6:58:18 AM
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Identificators

InChI InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
InChI Key GLACGTLACKLUJX-QNAXTHAFSA-N
Canonical SMILES C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O
CAS
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Other Names [(1S,4aR,5S,7aS)-1-(β-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

In Other Databases

Wikipedia Agnuside
ChEMBL CHEMBL483223
ChemSpider 390857
KEGG C09765
PubChem 442416