(3β,5α,9ξ)-3-{[β-D-Glucopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-β-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide
(3β,5α,9ξ)-3-{[β-D-Glucopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-β-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide Structure
Systematic / IUPAC Name: (3S,5S,8R,10R,13R,14S,17R)-14-Hydroxy-3-[(2S,3R,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
ID: Reference8228
Other Names: Card-20(22)-enolide, 3-[[O-β-D-glucopyranosyl-(1->6)-O-β-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-β-L-idopyranosyl]oxy]-14-hydroxy-19-oxo-, (3β,5α,9ξ)-
Formula: C42H64O19
Spectral Data
(3β,5α,9ξ)-3-{[β-D-Glucopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-β-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP FAIMS |
| No. of Spectral Trees | 2 |
| No. of Spectra | 2305 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 9/28/2018 1:01:37 PM |
Identificators
| InChI | InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20-,21-,22+,23?,24+,25+,26+,28+,29+,30-,31-,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42-/m0/s1 |
| InChI Key | WPNLWBRKPZXVGD-ZZOAZOMRSA-N |
| Canonical SMILES | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O |
| CAS | |
| Splash | |
| Other Names | Card-20(22)-enolide, 3-[[O-β-D-glucopyranosyl-(1->6)-O-β-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-β-L-idopyranosyl]oxy]-14-hydroxy-19-oxo-, (3β,5α,9ξ)- |