1-O-[(2β,3β,5ξ,9ξ,18ξ)-3-(β-D-Glucopyranuronosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose
1-O-[(2β,3β,5ξ,9ξ,18ξ)-3-(β-D-Glucopyranuronosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose Structure
Systematic / IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,14bR)-2-Hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
ID: Reference8151
Other Names: β-D-Glucopyranose, 1-O-[(2β,3β,5ξ,9ξ,18ξ)-3-(β-D-glucopyranuronosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl]-
Formula: C42H66O16
Spectral Data
1-O-[(2β,3β,5ξ,9ξ,18ξ)-3-(β-D-Glucopyranuronosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose 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 | 1 |
| No. of Spectra | 155 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 8/20/2018 7:49:22 AM |
Identificators
| InChI | InChI=1S/C42H66O16/c1-37(2)11-13-42(36(54)58-34-29(50)26(47)25(46)22(17-43)55-34)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)57-35-30(51)27(48)28(49)31(56-35)33(52)53/h7,20-32,34-35,43-51H,8-18H2,1-6H3,(H,52,53)/t20?,21-,22+,23?,24?,25+,26-,27-,28-,29+,30+,31-,32-,34-,35-,38-,39-,40+,41+,42-/m0/s1 |
| InChI Key | YQDXYGOKFNYKCJ-FIXUWSFMSA-N |
| Canonical SMILES | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C |
| CAS | |
| Splash | |
| Other Names | β-D-Glucopyranose, 1-O-[(2β,3β,5ξ,9ξ,18ξ)-3-(β-D-glucopyranuronosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl]- |