(3β,5ξ,9ξ,18ξ,19ξ,20ξ)-3-(β-D-Glucopyranosyloxy)urs-12-ene-27,28-dioic acid
8111
Reference
(3β,5ξ,9ξ,18ξ,19ξ,20ξ)-3-(β-D-Glucopyranosyloxy)urs-12-ene-27,28-dioic acid Structure
Systematic / IUPAC Name: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-Hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
ID: Reference8111
Other Names: Urs-12-ene-27,28-dioic acid, 3-(beta-D-glucopyranosyloxy)-, (3beta,5xi,9xi,18xi,19xi,20xi)-
Formula: C36H56O10
Spectral Data
(3β,5ξ,9ξ,18ξ,19ξ,20ξ)-3-(β-D-Glucopyranosyloxy)urs-12-ene-27,28-dioic acid 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 | 7/26/2018 8:32:37 AM |
Identificators
| InChI | InChI=1S/C36H56O10/c1-18-9-14-35(30(41)42)15-16-36(31(43)44)20(25(35)19(18)2)7-8-23-33(5)12-11-24(32(3,4)22(33)10-13-34(23,36)6)46-29-28(40)27(39)26(38)21(17-37)45-29/h7,18-19,21-29,37-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t18?,19?,21-,22?,23?,24+,25?,26-,27+,28-,29+,33+,34-,35+,36-/m1/s1 |
| InChI Key | AXNXSFBKZQIMPF-RIBCLQTCSA-N |
| Canonical SMILES | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1C)C(=O)O)C(=O)O |
| CAS | |
| Splash | |
| Other Names | Urs-12-ene-27,28-dioic acid, 3-(beta-D-glucopyranosyloxy)-, (3beta,5xi,9xi,18xi,19xi,20xi)- |