Jacaglabroside B

enlarge

Systematic / IUPAC Name: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl]methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

ID: Reference7944

Other Names: β-D-Glucopyranose, 1,6-bis[2-(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetate] 2-(2-phenylacetate);
1,6-Bis-O-[(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetyl]-2-O-(phenylacetyl)-β-D-glucopyranose

Formula: C30H30O13

Spectral Data

Jacaglabroside B mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 5/14/2018 11:52:01 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C30H30O13/c31-19-6-10-29(38,11-7-19)15-23(34)40-17-21-25(36)26(37)27(42-22(33)14-18-4-2-1-3-5-18)28(41-21)43-24(35)16-30(39)12-8-20(32)9-13-30/h1-13,21,25-28,36-39H,14-17H2/t21-,25-,26+,27-,28+/m1/s1
InChI Key AIFVFVGRWAMEBM-GSQIWVKLSA-N
Canonical SMILES C1=CC=C(C=C1)CC(=O)OC2C(C(C(OC2OC(=O)CC3(C=CC(=O)C=C3)O)COC(=O)CC4(C=CC(=O)C=C4)O)O)O
CAS
Splash
Other Names β-D-Glucopyranose, 1,6-bis[2-(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetate] 2-(2-phenylacetate);
1,6-Bis-O-[(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetyl]-2-O-(phenylacetyl)-β-D-glucopyranose

In Other Databases

ChemSpider 22914085
PubChem 45360280
ChEMBL CHEMBL1094580